diff --git a/QA/tests/qmmm_opt0/qmmm_opt0.out b/QA/tests/qmmm_opt0/qmmm_opt0.out index e7d3ca1cfe..5930953512 100644 --- a/QA/tests/qmmm_opt0/qmmm_opt0.out +++ b/QA/tests/qmmm_opt0/qmmm_opt0.out @@ -1,4 +1,9 @@ - argument 1 = /home/edo/nwchem/nwchem-master/QA/tests/qmmm_opt0/qmmm_opt0.nw +[1723372561.028352] [t153:118219:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.171862] [t153:118219:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.537358] [t153:118219:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.537548] [t153:118219:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.599018] [t153:118219:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); + argument 1 = /tahoma/edo/actions-runner/_work/nwchem/nwchem-dev.10335779727.229.ompi41x/QA/tests/qmmm_opt0/qmmm_opt0.nw NWChem w/ OpenMP: maximum threads = 1 @@ -81,15 +86,15 @@ task qmmm dft optimize - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ + Northwest Computational Chemistry Package (NWChem) 7.2.1 + -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2018 + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -114,21 +119,21 @@ task qmmm dft optimize Job information --------------- - hostname = durian - program = /home/edo/nwchem/nwchem-master/bin/LINUX64/nwchem - date = Wed Oct 2 12:47:37 2019 + hostname = t153.emsl.pnl.gov + program = /opt/nwchem/bin/nwchem + date = Sun Aug 11 03:36:02 2024 - compiled = Tue_Oct_01_23:13:22_2019 - source = /home/edo/nwchem/nwchem-master - nwchem branch = Development - nwchem revision = nwchem_on_git-1221-g767bba738 - ga revision = 5.7.0 + compiled = Sun_Aug_11_01:20:04_2024 + source = /nwchem + nwchem branch = 7.2.1 + nwchem revision = v7.2.0-beta1-1135-g56a11b4944 + ga revision = v5.8.2-165-gb9c55c74 use scalapack = T - input = /home/edo/nwchem/nwchem-master/QA/tests/qmmm_opt0/qmmm_opt0.nw + input = /tahoma/edo/actions-runner/_work/nwchem/nwchem-dev.10335779727.229.ompi41x/QA/tests/qmmm_opt0/qmmm_opt0.nw prefix = asa. data base = ./asa.db status = startup - nproc = 2 + nproc = 140 time left = -1s @@ -136,10 +141,10 @@ task qmmm dft optimize Memory information ------------------ - heap = 26214394 doubles = 200.0 Mbytes - stack = 26214399 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857593 doubles = 800.0 Mbytes + heap = 40777955 doubles = 311.1 Mbytes + stack = 40777955 doubles = 311.1 Mbytes + global = 23301688 doubles = 177.8 Mbytes (distinct from heap & stack) + total = 104857598 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -148,7 +153,7 @@ task qmmm dft optimize --------------------- 0 permanent = . - 0 scratch = . + 0 scratch = /big_scratch @@ -165,18 +170,18 @@ task qmmm dft optimize Directories used for fragment and segment files - /home/edo/nwchem/nwchem-master/src/data/amber_s/ - /home/edo/nwchem/nwchem-master/src/data/amber_q/ - /home/edo/nwchem/nwchem-master/src/data/amber_x/ - /home/edo/nwchem/nwchem-master/src/data/amber_u/ + /home/edo/cascade/git/nwchem-seven/src/data/amber_s/ + /home/edo/cascade/git/nwchem-seven/src/data/amber_q/ + /home/edo/cascade/git/nwchem-seven/src/data/amber_x/ + /home/edo/cascade/git/nwchem-seven/src/data/amber_u/ ./ Parameter files used to resolve force field parameters - /home/edo/nwchem/nwchem-master/src/data/amber_s/amber.par - /home/edo/nwchem/nwchem-master/src/data/amber_q/amber.par - /home/edo/nwchem/nwchem-master/src/data/amber_x/amber.par - /home/edo/nwchem/nwchem-master/src/data/amber_u/amber.par + /home/edo/cascade/git/nwchem-seven/src/data/amber_s/amber.par + /home/edo/cascade/git/nwchem-seven/src/data/amber_q/amber.par + /home/edo/cascade/git/nwchem-seven/src/data/amber_x/amber.par + /home/edo/cascade/git/nwchem-seven/src/data/amber_u/amber.par ./amber.par Using existing topology asa.top Topology asa.top @@ -196,6 +201,9 @@ task qmmm dft optimize ------------------- + library name resolved from: environment + library file name is: + Summary of "ao basis" -> "" (cartesian) @@ -433,47 +441,62 @@ task qmmm dft optimize Caching 1-el integrals Nuclear repulsion energy = 40.231646674958739 - Bq nuclear interaction energy = 0.16717361685915297 + Bq nuclear interaction energy = 0.16717361685915347 Nuclear repulsion energy = 40.231646674958739 - Bq nuclear interaction energy = 0.16717361685915297 + Bq nuclear interaction energy = 0.16717361685915347 Nuclear repulsion energy = 40.231646674958739 - Bq nuclear interaction energy = 0.16717361685915297 - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 + Bq nuclear interaction energy = 0.16717361685915347 + Time after variat. SCF: 1.2 + Time prior to 1st pass: 1.2 Nuclear repulsion energy = 40.231646674958739 - Bq nuclear interaction energy = 0.16717361685915297 + Bq nuclear interaction energy = 0.16717361685915347 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 18 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7331941356 -1.55D+02 2.96D-02 7.68D-01 1.3 Nuclear repulsion energy = 40.231646674958739 - Bq nuclear interaction energy = 0.16717361685915297 + Bq nuclear interaction energy = 0.16717361685915347 + d= 0,ls=0.0,diis 2 -114.6860920056 4.71D-02 2.03D-02 9.94D-01 1.3 Nuclear repulsion energy = 40.231646674958739 - Bq nuclear interaction energy = 0.16717361685915297 + Bq nuclear interaction energy = 0.16717361685915347 + d= 0,ls=0.0,diis 3 -114.7675074499 -8.14D-02 4.89D-03 1.47D-01 1.4 Nuclear repulsion energy = 40.231646674958739 - Bq nuclear interaction energy = 0.16717361685915297 + Bq nuclear interaction energy = 0.16717361685915347 + d= 0,ls=0.0,diis 4 -114.7805035688 -1.30D-02 8.22D-04 1.66D-03 1.4 Nuclear repulsion energy = 40.231646674958739 - Bq nuclear interaction energy = 0.16717361685915297 + Bq nuclear interaction energy = 0.16717361685915347 + d= 0,ls=0.0,diis 5 -114.7806567207 -1.53D-04 3.27D-04 2.64D-04 1.4 Nuclear repulsion energy = 40.231646674958739 - Bq nuclear interaction energy = 0.16717361685915297 + Bq nuclear interaction energy = 0.16717361685915347 Resetting Diis + d= 0,ls=0.0,diis 6 -114.7806880446 -3.13D-05 5.08D-05 6.36D-06 1.5 Nuclear repulsion energy = 40.231646674958739 - Bq nuclear interaction energy = 0.16717361685915297 + Bq nuclear interaction energy = 0.16717361685915347 + d= 0,ls=0.0,diis 7 -114.7806888029 -7.58D-07 1.72D-05 1.44D-07 1.5 Nuclear repulsion energy = 40.231646674958739 - Bq nuclear interaction energy = 0.16717361685915297 + Bq nuclear interaction energy = 0.16717361685915347 + d= 0,ls=0.0,diis 8 -114.7806888004 2.52D-09 8.83D-06 2.20D-07 1.6 Nuclear repulsion energy = 40.231646674958739 - Bq nuclear interaction energy = 0.16717361685915297 + Bq nuclear interaction energy = 0.16717361685915347 - Total DFT energy = -114.780688800267 - One electron energy = -237.000519286449 - Coulomb energy = 96.342702455024 - Exchange-Corr. energy = -14.521692260660 + Total DFT energy = -114.780688800379 + One electron energy = -237.000519298032 + Coulomb energy = 96.342702467866 + Exchange-Corr. energy = -14.521692262032 Nuclear repulsion energy = 40.398820291818 - Numeric. integr. density = 17.999999369938 + Numeric. integr. density = 17.999999370285 - Total iterative time = 1.7s + Total iterative time = 0.3s Nuclear repulsion energy = 40.231646674958739 - Bq nuclear interaction energy = 0.16717361685915297 + Bq nuclear interaction energy = 0.16717361685915347 DFT ENERGY GRADIENTS @@ -487,7 +510,7 @@ task qmmm dft optimize 5 H 0.000000 5.655466 1.974252 0.017362 -0.005898 -0.005363 6 H_L 0.271183 1.659484 0.123767 0.017104 0.019949 -0.014535 - Bq nuclear interaction energy = 0.16717361685915297 + Bq nuclear interaction energy = 0.16717361685915347 Calculating forces on classical charges --------------------------------------- Total number of charges 1 @@ -512,7 +535,7 @@ task qmmm dft optimize @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -114.03122439 0.0D+00 0.01933 0.00917 0.00000 0.00000 2.8 +@ 0 -114.03122439 0.0D+00 0.01933 0.00917 0.00000 0.00000 1.8 Total number of active Bq charges 41 @@ -532,57 +555,71 @@ task qmmm dft optimize - Nuclear repulsion energy = 39.848853855435813 - Bq nuclear interaction energy = 0.17365507692858556 + Nuclear repulsion energy = 39.848853859625699 + Bq nuclear interaction energy = 0.17365507685579204 Caching 1-el integrals - Nuclear repulsion energy = 39.848853855435813 - Bq nuclear interaction energy = 0.17365507692858556 - Nuclear repulsion energy = 39.848853855435813 - Bq nuclear interaction energy = 0.17365507692858556 - Time after variat. SCF: 2.8 - Time prior to 1st pass: 2.8 - Nuclear repulsion energy = 39.848853855435813 - Bq nuclear interaction energy = 0.17365507692858556 - Nuclear repulsion energy = 39.848853855435813 - Bq nuclear interaction energy = 0.17365507692858556 - Nuclear repulsion energy = 39.848853855435813 - Bq nuclear interaction energy = 0.17365507692858556 - Nuclear repulsion energy = 39.848853855435813 - Bq nuclear interaction energy = 0.17365507692858556 - Nuclear repulsion energy = 39.848853855435813 - Bq nuclear interaction energy = 0.17365507692858556 - Nuclear repulsion energy = 39.848853855435813 - Bq nuclear interaction energy = 0.17365507692858556 - Nuclear repulsion energy = 39.848853855435813 - Bq nuclear interaction energy = 0.17365507692858556 - Nuclear repulsion energy = 39.848853855435813 - Bq nuclear interaction energy = 0.17365507692858556 + Nuclear repulsion energy = 39.848853859625699 + Bq nuclear interaction energy = 0.17365507685579204 + Nuclear repulsion energy = 39.848853859625699 + Bq nuclear interaction energy = 0.17365507685579204 + Time after variat. SCF: 2.0 + Time prior to 1st pass: 2.0 + Nuclear repulsion energy = 39.848853859625699 + Bq nuclear interaction energy = 0.17365507685579204 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 18 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7795499815 -1.55D+02 6.27D-03 1.79D-02 2.0 + Nuclear repulsion energy = 39.848853859625699 + Bq nuclear interaction energy = 0.17365507685579204 + d= 0,ls=0.0,diis 2 -114.7829584687 -3.41D-03 2.07D-03 3.16D-03 2.0 + Nuclear repulsion energy = 39.848853859625699 + Bq nuclear interaction energy = 0.17365507685579204 + d= 0,ls=0.0,diis 3 -114.7828082875 1.50D-04 1.11D-03 5.17D-03 2.1 + Nuclear repulsion energy = 39.848853859625699 + Bq nuclear interaction energy = 0.17365507685579204 + d= 0,ls=0.0,diis 4 -114.7832784043 -4.70D-04 1.61D-04 8.10D-05 2.1 + Nuclear repulsion energy = 39.848853859625699 + Bq nuclear interaction energy = 0.17365507685579204 + d= 0,ls=0.0,diis 5 -114.7832856965 -7.29D-06 5.16D-05 1.03D-05 2.2 + Nuclear repulsion energy = 39.848853859625699 + Bq nuclear interaction energy = 0.17365507685579204 + d= 0,ls=0.0,diis 6 -114.7832868981 -1.20D-06 7.87D-06 1.33D-07 2.2 + Nuclear repulsion energy = 39.848853859625699 + Bq nuclear interaction energy = 0.17365507685579204 + d= 0,ls=0.0,diis 7 -114.7832869150 -1.69D-08 1.06D-06 1.97D-09 2.2 + Nuclear repulsion energy = 39.848853859625699 + Bq nuclear interaction energy = 0.17365507685579204 - Total DFT energy = -114.783286916207 - One electron energy = -236.263648994622 - Coulomb energy = 95.949630567160 - Exchange-Corr. energy = -14.491777421110 - Nuclear repulsion energy = 40.022508932364 + Total DFT energy = -114.783286914983 + One electron energy = -236.263649004602 + Coulomb energy = 95.949630573595 + Exchange-Corr. energy = -14.491777420458 + Nuclear repulsion energy = 40.022508936481 - Numeric. integr. density = 17.999998713930 + Numeric. integr. density = 17.999998710960 - Total iterative time = 1.5s + Total iterative time = 0.3s - Nuclear repulsion energy = 39.848853855435813 - Bq nuclear interaction energy = 0.17365507692858556 - Bq nuclear interaction energy = 0.17365507692858556 + Nuclear repulsion energy = 39.848853859625699 + Bq nuclear interaction energy = 0.17365507685579204 + Bq nuclear interaction energy = 0.17365507685579204 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.783286916 (-.301364E+06 kjoule/mol) - quantum energy adjusted -114.783286916 (-.301364E+06 kjoule/mol) - quantum energy internal -114.771588508 (-.301333E+06 kjoule/mol) + quantum energy -114.783286915 (-.301364E+06 kjoule/mol) + quantum energy adjusted -114.783286915 (-.301364E+06 kjoule/mol) + quantum energy internal -114.771588506 (-.301333E+06 kjoule/mol) Bq-nuclear energy 0.173655077 (0.455931E+03 kjoule/mol) Bq-electron energy -0.185353486 (-.486646E+03 kjoule/mol) classical energy 0.751989507 (0.197435E+04 kjoule/mol) - total qmmm energy -114.031297410 (-.299389E+06 kjoule/mol) + total qmmm energy -114.031297408 (-.299389E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: @@ -601,12 +638,12 @@ task qmmm dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.87816854 1.69172495 -0.08884362 + 1 C 6.0000 0.87816855 1.69172495 -0.08884362 2 H 1.0000 1.88961588 1.23853999 -0.10218847 - 3 H 1.0000 0.72092912 2.13562308 -1.08425725 - 4 O 8.0000 0.93562783 2.71334163 0.90055521 + 3 H 1.0000 0.72092912 2.13562308 -1.08425724 + 4 O 8.0000 0.93562782 2.71334163 0.90055520 5 H 1.0000 0.01815535 3.00556874 1.04472764 - 6 C -0.0249 -0.16982203 0.55580237 0.14196549 + 6 C -0.0249 -0.16982202 0.55580237 0.14196548 Atomic Mass ----------- @@ -616,13 +653,13 @@ task qmmm dft optimize O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.3086153626 + Effective nuclear repulsion energy (a.u.) 34.3086154009 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 29.0771435496 72.2309492957 12.3325916687 + 29.0771434664 72.2309493560 12.3325916177 Total number of active Bq charges 41 frozen_density,esp T T @@ -641,44 +678,57 @@ task qmmm dft optimize - Nuclear repulsion energy = 40.059275330125352 - Bq nuclear interaction energy = 0.17028340872655112 + Nuclear repulsion energy = 40.059275368090994 + Bq nuclear interaction energy = 0.17028340808369100 Caching 1-el integrals - Nuclear repulsion energy = 40.059275330125352 - Bq nuclear interaction energy = 0.17028340872655112 - Nuclear repulsion energy = 40.059275330125352 - Bq nuclear interaction energy = 0.17028340872655112 - Time after variat. SCF: 4.3 - Time prior to 1st pass: 4.3 - Nuclear repulsion energy = 40.059275330125352 - Bq nuclear interaction energy = 0.17028340872655112 - Nuclear repulsion energy = 40.059275330125352 - Bq nuclear interaction energy = 0.17028340872655112 - Nuclear repulsion energy = 40.059275330125352 - Bq nuclear interaction energy = 0.17028340872655112 - Nuclear repulsion energy = 40.059275330125352 - Bq nuclear interaction energy = 0.17028340872655112 - Nuclear repulsion energy = 40.059275330125352 - Bq nuclear interaction energy = 0.17028340872655112 - Nuclear repulsion energy = 40.059275330125352 - Bq nuclear interaction energy = 0.17028340872655112 - Nuclear repulsion energy = 40.059275330125352 - Bq nuclear interaction energy = 0.17028340872655112 + Nuclear repulsion energy = 40.059275368090994 + Bq nuclear interaction energy = 0.17028340808369100 + Nuclear repulsion energy = 40.059275368090994 + Bq nuclear interaction energy = 0.17028340808369100 + Time after variat. SCF: 2.5 + Time prior to 1st pass: 2.5 + Nuclear repulsion energy = 40.059275368090994 + Bq nuclear interaction energy = 0.17028340808369100 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 88 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7824691225 -1.55D+02 2.96D-03 4.37D-03 2.5 + Nuclear repulsion energy = 40.059275368090994 + Bq nuclear interaction energy = 0.17028340808369100 + d= 0,ls=0.0,diis 2 -114.7833194377 -8.50D-04 8.74D-04 5.45D-04 2.5 + Nuclear repulsion energy = 40.059275368090994 + Bq nuclear interaction energy = 0.17028340808369100 + d= 0,ls=0.0,diis 3 -114.7833034394 1.60D-05 4.77D-04 7.87D-04 2.6 + Nuclear repulsion energy = 40.059275368090994 + Bq nuclear interaction energy = 0.17028340808369100 + d= 0,ls=0.0,diis 4 -114.7833772836 -7.38D-05 8.00D-05 2.34D-05 2.6 + Nuclear repulsion energy = 40.059275368090994 + Bq nuclear interaction energy = 0.17028340808369100 + d= 0,ls=0.0,diis 5 -114.7833792075 -1.92D-06 2.53D-05 2.67D-06 2.6 + Nuclear repulsion energy = 40.059275368090994 + Bq nuclear interaction energy = 0.17028340808369100 + d= 0,ls=0.0,diis 6 -114.7833795069 -2.99D-07 3.85D-06 3.40D-08 2.7 + Nuclear repulsion energy = 40.059275368090994 + Bq nuclear interaction energy = 0.17028340808369100 - Total DFT energy = -114.783379506454 - One electron energy = -236.669433235040 - Coulomb energy = 96.164401444470 - Exchange-Corr. energy = -14.507906454736 - Nuclear repulsion energy = 40.229558738852 + Total DFT energy = -114.783379506869 + One electron energy = -236.669433308194 + Coulomb energy = 96.164401483585 + Exchange-Corr. energy = -14.507906458434 + Nuclear repulsion energy = 40.229558776175 - Numeric. integr. density = 18.000001246494 + Numeric. integr. density = 18.000001247646 - Total iterative time = 1.3s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.059275330125352 - Bq nuclear interaction energy = 0.17028340872655112 + Nuclear repulsion energy = 40.059275368090994 + Bq nuclear interaction energy = 0.17028340808369100 DFT ENERGY GRADIENTS @@ -692,7 +742,7 @@ task qmmm dft optimize 5 H 0.034309 5.679701 1.974249 0.000872 -0.003422 -0.003770 6 H_L 0.255384 1.674970 0.141352 0.017102 0.019633 -0.014098 - Bq nuclear interaction energy = 0.17028340872655112 + Bq nuclear interaction energy = 0.17028340808369100 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -705,11 +755,11 @@ task qmmm dft optimize ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.783379506 (-.301364E+06 kjoule/mol) - quantum energy adjusted -114.783379506 (-.301364E+06 kjoule/mol) - quantum energy internal -114.772232399 (-.301334E+06 kjoule/mol) - Bq-nuclear energy 0.170283409 (0.447079E+03 kjoule/mol) - Bq-electron energy -0.181430516 (-.476346E+03 kjoule/mol) + quantum energy -114.783379507 (-.301364E+06 kjoule/mol) + quantum energy adjusted -114.783379507 (-.301364E+06 kjoule/mol) + quantum energy internal -114.772232400 (-.301334E+06 kjoule/mol) + Bq-nuclear energy 0.170283408 (0.447079E+03 kjoule/mol) + Bq-electron energy -0.181430515 (-.476346E+03 kjoule/mol) classical energy 0.750316391 (0.196996E+04 kjoule/mol) total qmmm energy -114.033063116 (-.299394E+06 kjoule/mol) ------------------------------------------------------------------------ @@ -717,7 +767,7 @@ task qmmm dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -114.03306312 -1.8D-03 0.01188 0.00555 0.03725 0.08416 6.5 +@ 1 -114.03306312 -1.8D-03 0.01188 0.00555 0.03725 0.08416 3.0 Total number of active Bq charges 41 @@ -737,53 +787,66 @@ task qmmm dft optimize - Nuclear repulsion energy = 39.884952042064128 - Bq nuclear interaction energy = 0.17635792913853213 + Nuclear repulsion energy = 39.884952079488770 + Bq nuclear interaction energy = 0.17635793000652106 Caching 1-el integrals - Nuclear repulsion energy = 39.884952042064128 - Bq nuclear interaction energy = 0.17635792913853213 - Nuclear repulsion energy = 39.884952042064128 - Bq nuclear interaction energy = 0.17635792913853213 - Time after variat. SCF: 6.5 - Time prior to 1st pass: 6.5 - Nuclear repulsion energy = 39.884952042064128 - Bq nuclear interaction energy = 0.17635792913853213 - Nuclear repulsion energy = 39.884952042064128 - Bq nuclear interaction energy = 0.17635792913853213 - Nuclear repulsion energy = 39.884952042064128 - Bq nuclear interaction energy = 0.17635792913853213 - Nuclear repulsion energy = 39.884952042064128 - Bq nuclear interaction energy = 0.17635792913853213 - Nuclear repulsion energy = 39.884952042064128 - Bq nuclear interaction energy = 0.17635792913853213 - Nuclear repulsion energy = 39.884952042064128 - Bq nuclear interaction energy = 0.17635792913853213 - Nuclear repulsion energy = 39.884952042064128 - Bq nuclear interaction energy = 0.17635792913853213 + Nuclear repulsion energy = 39.884952079488770 + Bq nuclear interaction energy = 0.17635793000652106 + Nuclear repulsion energy = 39.884952079488770 + Bq nuclear interaction energy = 0.17635793000652106 + Time after variat. SCF: 3.2 + Time prior to 1st pass: 3.2 + Nuclear repulsion energy = 39.884952079488770 + Bq nuclear interaction energy = 0.17635793000652106 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 18 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7814649575 -1.55D+02 4.05D-03 8.86D-03 3.2 + Nuclear repulsion energy = 39.884952079488770 + Bq nuclear interaction energy = 0.17635793000652106 + d= 0,ls=0.0,diis 2 -114.7833052526 -1.84D-03 1.20D-03 8.94D-04 3.3 + Nuclear repulsion energy = 39.884952079488770 + Bq nuclear interaction energy = 0.17635793000652106 + d= 0,ls=0.0,diis 3 -114.7832585347 4.67D-05 6.65D-04 1.50D-03 3.3 + Nuclear repulsion energy = 39.884952079488770 + Bq nuclear interaction energy = 0.17635793000652106 + d= 0,ls=0.0,diis 4 -114.7834031100 -1.45D-04 1.08D-04 4.13D-05 3.3 + Nuclear repulsion energy = 39.884952079488770 + Bq nuclear interaction energy = 0.17635793000652106 + d= 0,ls=0.0,diis 5 -114.7834065236 -3.41D-06 3.47D-05 5.14D-06 3.4 + Nuclear repulsion energy = 39.884952079488770 + Bq nuclear interaction energy = 0.17635793000652106 + d= 0,ls=0.0,diis 6 -114.7834070912 -5.68D-07 5.40D-06 6.58D-08 3.4 + Nuclear repulsion energy = 39.884952079488770 + Bq nuclear interaction energy = 0.17635793000652106 - Total DFT energy = -114.783407091357 - One electron energy = -236.332643790526 - Coulomb energy = 95.979654927273 - Exchange-Corr. energy = -14.491728199306 - Nuclear repulsion energy = 40.061309971203 + Total DFT energy = -114.783407091205 + One electron energy = -236.332643860135 + Coulomb energy = 95.979654960792 + Exchange-Corr. energy = -14.491728201357 + Nuclear repulsion energy = 40.061310009495 - Numeric. integr. density = 17.999999433444 + Numeric. integr. density = 17.999999433538 - Total iterative time = 1.3s + Total iterative time = 0.2s - Nuclear repulsion energy = 39.884952042064128 - Bq nuclear interaction energy = 0.17635792913853213 - Bq nuclear interaction energy = 0.17635792913853213 + Nuclear repulsion energy = 39.884952079488770 + Bq nuclear interaction energy = 0.17635793000652106 + Bq nuclear interaction energy = 0.17635793000652106 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ quantum energy -114.783407091 (-.301364E+06 kjoule/mol) quantum energy adjusted -114.783407091 (-.301364E+06 kjoule/mol) quantum energy internal -114.771639103 (-.301333E+06 kjoule/mol) - Bq-nuclear energy 0.176357929 (0.463028E+03 kjoule/mol) - Bq-electron energy -0.188125918 (-.493925E+03 kjoule/mol) + Bq-nuclear energy 0.176357930 (0.463028E+03 kjoule/mol) + Bq-electron energy -0.188125919 (-.493925E+03 kjoule/mol) classical energy 0.756372040 (0.198585E+04 kjoule/mol) total qmmm energy -114.027035051 (-.299378E+06 kjoule/mol) ------------------------------------------------------------------------ @@ -806,9 +869,9 @@ task qmmm dft optimize ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.87961458 1.68999419 -0.09346997 2 H 1.0000 1.89018832 1.23517728 -0.10516239 - 3 H 1.0000 0.72978711 2.13122063 -1.09432731 - 4 O 8.0000 0.93990032 2.69983834 0.90704656 - 5 H 1.0000 0.02016466 2.99934622 1.04611689 + 3 H 1.0000 0.72978710 2.13122063 -1.09432730 + 4 O 8.0000 0.93990031 2.69983834 0.90704655 + 5 H 1.0000 0.02016466 2.99934621 1.04611689 6 C -0.0249 -0.17063342 0.55400519 0.12621998 Atomic Mass @@ -819,13 +882,13 @@ task qmmm dft optimize O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.2832129706 + Effective nuclear repulsion energy (a.u.) 34.2832130141 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 29.1797859272 71.9808368629 12.3569880134 + 29.1797858515 71.9808369295 12.3569879722 Total number of active Bq charges 41 frozen_density,esp T T @@ -844,44 +907,57 @@ task qmmm dft optimize - Nuclear repulsion energy = 40.034765880408166 - Bq nuclear interaction energy = 0.17136415170121597 + Nuclear repulsion energy = 40.034765923782700 + Bq nuclear interaction energy = 0.17136415120174689 Caching 1-el integrals - Nuclear repulsion energy = 40.034765880408166 - Bq nuclear interaction energy = 0.17136415170121597 - Nuclear repulsion energy = 40.034765880408166 - Bq nuclear interaction energy = 0.17136415170121597 - Time after variat. SCF: 7.9 - Time prior to 1st pass: 7.9 - Nuclear repulsion energy = 40.034765880408166 - Bq nuclear interaction energy = 0.17136415170121597 - Nuclear repulsion energy = 40.034765880408166 - Bq nuclear interaction energy = 0.17136415170121597 - Nuclear repulsion energy = 40.034765880408166 - Bq nuclear interaction energy = 0.17136415170121597 - Nuclear repulsion energy = 40.034765880408166 - Bq nuclear interaction energy = 0.17136415170121597 - Nuclear repulsion energy = 40.034765880408166 - Bq nuclear interaction energy = 0.17136415170121597 - Nuclear repulsion energy = 40.034765880408166 - Bq nuclear interaction energy = 0.17136415170121597 - Nuclear repulsion energy = 40.034765880408166 - Bq nuclear interaction energy = 0.17136415170121597 + Nuclear repulsion energy = 40.034765923782700 + Bq nuclear interaction energy = 0.17136415120174689 + Nuclear repulsion energy = 40.034765923782700 + Bq nuclear interaction energy = 0.17136415120174689 + Time after variat. SCF: 3.6 + Time prior to 1st pass: 3.6 + Nuclear repulsion energy = 40.034765923782700 + Bq nuclear interaction energy = 0.17136415120174689 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 18 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7823044262 -1.55D+02 3.29D-03 5.94D-03 3.7 + Nuclear repulsion energy = 40.034765923782700 + Bq nuclear interaction energy = 0.17136415120174689 + d= 0,ls=0.0,diis 2 -114.7835520341 -1.25D-03 7.96D-04 4.23D-04 3.7 + Nuclear repulsion energy = 40.034765923782700 + Bq nuclear interaction energy = 0.17136415120174689 + d= 0,ls=0.0,diis 3 -114.7835460737 5.96D-06 4.31D-04 5.19D-04 3.7 + Nuclear repulsion energy = 40.034765923782700 + Bq nuclear interaction energy = 0.17136415120174689 + d= 0,ls=0.0,diis 4 -114.7836024218 -5.63D-05 7.84D-05 1.91D-05 3.8 + Nuclear repulsion energy = 40.034765923782700 + Bq nuclear interaction energy = 0.17136415120174689 + d= 0,ls=0.0,diis 5 -114.7836039940 -1.57D-06 2.36D-05 2.49D-06 3.8 + Nuclear repulsion energy = 40.034765923782700 + Bq nuclear interaction energy = 0.17136415120174689 + d= 0,ls=0.0,diis 6 -114.7836042349 -2.41D-07 4.50D-06 6.02D-08 3.8 + Nuclear repulsion energy = 40.034765923782700 + Bq nuclear interaction energy = 0.17136415120174689 - Total DFT energy = -114.783604234607 - One electron energy = -236.622379072356 - Coulomb energy = 96.137962569411 - Exchange-Corr. energy = -14.505317763771 - Nuclear repulsion energy = 40.206130032109 + Total DFT energy = -114.783604234924 + One electron energy = -236.622379155876 + Coulomb energy = 96.137962613443 + Exchange-Corr. energy = -14.505317767476 + Nuclear repulsion energy = 40.206130074984 - Numeric. integr. density = 18.000001179079 + Numeric. integr. density = 18.000001179835 - Total iterative time = 1.3s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.034765880408166 - Bq nuclear interaction energy = 0.17136415170121597 + Nuclear repulsion energy = 40.034765923782700 + Bq nuclear interaction energy = 0.17136415120174689 DFT ENERGY GRADIENTS @@ -895,7 +971,7 @@ task qmmm dft optimize 5 H 0.038106 5.667942 1.976874 -0.002258 -0.002646 -0.003530 6 H_L 0.255092 1.671610 0.117711 0.017218 0.019598 -0.013935 - Bq nuclear interaction energy = 0.17136415170121597 + Bq nuclear interaction energy = 0.17136415120174689 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -911,16 +987,16 @@ task qmmm dft optimize quantum energy -114.783604235 (-.301364E+06 kjoule/mol) quantum energy adjusted -114.783604235 (-.301364E+06 kjoule/mol) quantum energy internal -114.772349497 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.171364152 (0.449917E+03 kjoule/mol) - Bq-electron energy -0.182618890 (-.479466E+03 kjoule/mol) + Bq-nuclear energy 0.171364151 (0.449917E+03 kjoule/mol) + Bq-electron energy -0.182618889 (-.479466E+03 kjoule/mol) classical energy 0.750227749 (0.196972E+04 kjoule/mol) - total qmmm energy -114.033376485 (-.299395E+06 kjoule/mol) + total qmmm energy -114.033376486 (-.299395E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -114.03337649 -3.1D-04 0.00997 0.00511 0.01248 0.02975 10.0 +@ 2 -114.03337649 -3.1D-04 0.00997 0.00511 0.01248 0.02975 4.1 Total number of active Bq charges 41 @@ -940,55 +1016,68 @@ task qmmm dft optimize - Nuclear repulsion energy = 40.104941888654842 - Bq nuclear interaction energy = 0.15687167689742104 + Nuclear repulsion energy = 40.104941944965844 + Bq nuclear interaction energy = 0.15687167840642788 Caching 1-el integrals - Nuclear repulsion energy = 40.104941888654842 - Bq nuclear interaction energy = 0.15687167689742104 - Nuclear repulsion energy = 40.104941888654842 - Bq nuclear interaction energy = 0.15687167689742104 - Time after variat. SCF: 10.0 - Time prior to 1st pass: 10.0 - Nuclear repulsion energy = 40.104941888654842 - Bq nuclear interaction energy = 0.15687167689742104 - Nuclear repulsion energy = 40.104941888654842 - Bq nuclear interaction energy = 0.15687167689742104 - Nuclear repulsion energy = 40.104941888654842 - Bq nuclear interaction energy = 0.15687167689742104 - Nuclear repulsion energy = 40.104941888654842 - Bq nuclear interaction energy = 0.15687167689742104 - Nuclear repulsion energy = 40.104941888654842 - Bq nuclear interaction energy = 0.15687167689742104 - Nuclear repulsion energy = 40.104941888654842 - Bq nuclear interaction energy = 0.15687167689742104 - Nuclear repulsion energy = 40.104941888654842 - Bq nuclear interaction energy = 0.15687167689742104 + Nuclear repulsion energy = 40.104941944965844 + Bq nuclear interaction energy = 0.15687167840642788 + Nuclear repulsion energy = 40.104941944965844 + Bq nuclear interaction energy = 0.15687167840642788 + Time after variat. SCF: 4.2 + Time prior to 1st pass: 4.2 + Nuclear repulsion energy = 40.104941944965844 + Bq nuclear interaction energy = 0.15687167840642788 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 18 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7821959322 -1.55D+02 2.83D-03 6.27D-03 4.3 + Nuclear repulsion energy = 40.104941944965844 + Bq nuclear interaction energy = 0.15687167840642788 + d= 0,ls=0.0,diis 2 -114.7834883344 -1.29D-03 6.38D-04 3.60D-04 4.3 + Nuclear repulsion energy = 40.104941944965844 + Bq nuclear interaction energy = 0.15687167840642788 + d= 0,ls=0.0,diis 3 -114.7834945810 -6.25D-06 3.16D-04 3.37D-04 4.4 + Nuclear repulsion energy = 40.104941944965844 + Bq nuclear interaction energy = 0.15687167840642788 + d= 0,ls=0.0,diis 4 -114.7835335341 -3.90D-05 7.18D-05 1.68D-05 4.4 + Nuclear repulsion energy = 40.104941944965844 + Bq nuclear interaction energy = 0.15687167840642788 + d= 0,ls=0.0,diis 5 -114.7835353567 -1.82D-06 2.06D-05 1.31D-06 4.4 + Nuclear repulsion energy = 40.104941944965844 + Bq nuclear interaction energy = 0.15687167840642788 + d= 0,ls=0.0,diis 6 -114.7835354662 -1.10D-07 5.62D-06 9.79D-08 4.4 + Nuclear repulsion energy = 40.104941944965844 + Bq nuclear interaction energy = 0.15687167840642788 - Total DFT energy = -114.783535467343 - One electron energy = -236.752488103038 - Coulomb energy = 96.209166526307 - Exchange-Corr. energy = -14.502027456165 - Nuclear repulsion energy = 40.261813565552 + Total DFT energy = -114.783535466217 + One electron energy = -236.752488209607 + Coulomb energy = 96.209166578368 + Exchange-Corr. energy = -14.502027458351 + Nuclear repulsion energy = 40.261813623372 - Numeric. integr. density = 17.999997335215 + Numeric. integr. density = 17.999997332549 - Total iterative time = 1.3s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.104941888654842 - Bq nuclear interaction energy = 0.15687167689742104 - Bq nuclear interaction energy = 0.15687167689742104 + Nuclear repulsion energy = 40.104941944965844 + Bq nuclear interaction energy = 0.15687167840642788 + Bq nuclear interaction energy = 0.15687167840642788 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.783535467 (-.301364E+06 kjoule/mol) - quantum energy adjusted -114.783535467 (-.301364E+06 kjoule/mol) - quantum energy internal -114.772195838 (-.301334E+06 kjoule/mol) - Bq-nuclear energy 0.156871677 (0.411867E+03 kjoule/mol) - Bq-electron energy -0.168211306 (-.441639E+03 kjoule/mol) + quantum energy -114.783535466 (-.301364E+06 kjoule/mol) + quantum energy adjusted -114.783535466 (-.301364E+06 kjoule/mol) + quantum energy internal -114.772195837 (-.301334E+06 kjoule/mol) + Bq-nuclear energy 0.156871678 (0.411867E+03 kjoule/mol) + Bq-electron energy -0.168211307 (-.441639E+03 kjoule/mol) classical energy 0.751934826 (0.197420E+04 kjoule/mol) - total qmmm energy -114.031600641 (-.299390E+06 kjoule/mol) + total qmmm energy -114.031600640 (-.299390E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: @@ -1007,10 +1096,10 @@ task qmmm dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.88878824 1.68098038 -0.10268180 + 1 C 6.0000 0.88878824 1.68098038 -0.10268179 2 H 1.0000 1.89853068 1.22881625 -0.11152249 - 3 H 1.0000 0.74199070 2.10406605 -1.11821954 - 4 O 8.0000 0.94727941 2.69502345 0.88744065 + 3 H 1.0000 0.74199069 2.10406606 -1.11821953 + 4 O 8.0000 0.94727940 2.69502345 0.88744066 5 H 1.0000 0.02841913 2.99198861 1.04851229 6 C -0.0249 -0.15800470 0.54355139 0.12664151 @@ -1022,13 +1111,13 @@ task qmmm dft optimize O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.3060844159 + Effective nuclear repulsion energy (a.u.) 34.3060844532 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 29.4491866105 71.7290972164 11.9034809402 + 29.4491864611 71.7290973653 11.9034811088 Total number of active Bq charges 41 frozen_density,esp T T @@ -1047,44 +1136,57 @@ task qmmm dft optimize - Nuclear repulsion energy = 40.060509003721322 - Bq nuclear interaction energy = 0.16718775869667316 + Nuclear repulsion energy = 40.060509040230045 + Bq nuclear interaction energy = 0.16718776038384614 Caching 1-el integrals - Nuclear repulsion energy = 40.060509003721322 - Bq nuclear interaction energy = 0.16718775869667316 - Nuclear repulsion energy = 40.060509003721322 - Bq nuclear interaction energy = 0.16718775869667316 - Time after variat. SCF: 11.4 - Time prior to 1st pass: 11.4 - Nuclear repulsion energy = 40.060509003721322 - Bq nuclear interaction energy = 0.16718775869667316 - Nuclear repulsion energy = 40.060509003721322 - Bq nuclear interaction energy = 0.16718775869667316 - Nuclear repulsion energy = 40.060509003721322 - Bq nuclear interaction energy = 0.16718775869667316 - Nuclear repulsion energy = 40.060509003721322 - Bq nuclear interaction energy = 0.16718775869667316 - Nuclear repulsion energy = 40.060509003721322 - Bq nuclear interaction energy = 0.16718775869667316 - Nuclear repulsion energy = 40.060509003721322 - Bq nuclear interaction energy = 0.16718775869667316 - Nuclear repulsion energy = 40.060509003721322 - Bq nuclear interaction energy = 0.16718775869667316 + Nuclear repulsion energy = 40.060509040230045 + Bq nuclear interaction energy = 0.16718776038384614 + Nuclear repulsion energy = 40.060509040230045 + Bq nuclear interaction energy = 0.16718776038384614 + Time after variat. SCF: 4.7 + Time prior to 1st pass: 4.7 + Nuclear repulsion energy = 40.060509040230045 + Bq nuclear interaction energy = 0.16718776038384614 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 18 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7831082329 -1.55D+02 2.00D-03 3.16D-03 4.7 + Nuclear repulsion energy = 40.060509040230045 + Bq nuclear interaction energy = 0.16718776038384614 + d= 0,ls=0.0,diis 2 -114.7837535658 -6.45D-04 4.53D-04 2.07D-04 4.8 + Nuclear repulsion energy = 40.060509040230045 + Bq nuclear interaction energy = 0.16718776038384614 + d= 0,ls=0.0,diis 3 -114.7837549772 -1.41D-06 2.35D-04 2.20D-04 4.8 + Nuclear repulsion energy = 40.060509040230045 + Bq nuclear interaction energy = 0.16718776038384614 + d= 0,ls=0.0,diis 4 -114.7837780865 -2.31D-05 6.79D-05 1.53D-05 4.8 + Nuclear repulsion energy = 40.060509040230045 + Bq nuclear interaction energy = 0.16718776038384614 + d= 0,ls=0.0,diis 5 -114.7837794940 -1.41D-06 2.05D-05 1.26D-06 4.9 + Nuclear repulsion energy = 40.060509040230045 + Bq nuclear interaction energy = 0.16718776038384614 + d= 0,ls=0.0,diis 6 -114.7837796154 -1.21D-07 3.86D-06 3.66D-08 4.9 + Nuclear repulsion energy = 40.060509040230045 + Bq nuclear interaction energy = 0.16718776038384614 - Total DFT energy = -114.783779615391 - One electron energy = -236.670084022423 - Coulomb energy = 96.163343204994 - Exchange-Corr. energy = -14.504735560381 - Nuclear repulsion energy = 40.227696762418 + Total DFT energy = -114.783779615417 + One electron energy = -236.670084092055 + Coulomb energy = 96.163343239885 + Exchange-Corr. energy = -14.504735563861 + Nuclear repulsion energy = 40.227696800614 - Numeric. integr. density = 18.000000452628 + Numeric. integr. density = 18.000000452914 - Total iterative time = 1.3s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.060509003721322 - Bq nuclear interaction energy = 0.16718775869667316 + Nuclear repulsion energy = 40.060509040230045 + Bq nuclear interaction energy = 0.16718776038384614 DFT ENERGY GRADIENTS @@ -1098,7 +1200,7 @@ task qmmm dft optimize 5 H 0.053704 5.654039 1.981401 -0.003547 -0.001305 -0.002167 6 H_L 0.277057 1.652647 0.113211 0.017207 0.019585 -0.014108 - Bq nuclear interaction energy = 0.16718775869667316 + Bq nuclear interaction energy = 0.16718776038384614 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -1114,8 +1216,8 @@ task qmmm dft optimize quantum energy -114.783779615 (-.301365E+06 kjoule/mol) quantum energy adjusted -114.783779615 (-.301365E+06 kjoule/mol) quantum energy internal -114.772484307 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.167187759 (0.438951E+03 kjoule/mol) - Bq-electron energy -0.178483067 (-.468607E+03 kjoule/mol) + Bq-nuclear energy 0.167187760 (0.438951E+03 kjoule/mol) + Bq-electron energy -0.178483068 (-.468607E+03 kjoule/mol) classical energy 0.750029470 (0.196920E+04 kjoule/mol) total qmmm energy -114.033750146 (-.299396E+06 kjoule/mol) ------------------------------------------------------------------------ @@ -1123,7 +1225,7 @@ task qmmm dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -114.03375015 -3.7D-04 0.01291 0.00487 0.02322 0.05131 13.6 +@ 3 -114.03375015 -3.7D-04 0.01291 0.00487 0.02322 0.05131 5.2 Restricting large step in mode 1 eval= 1.1D-02 step=-3.5D-01 new=-3.0D-01 @@ -1144,53 +1246,66 @@ task qmmm dft optimize - Nuclear repulsion energy = 40.157001337834529 - Bq nuclear interaction energy = 0.15034667990115902 + Nuclear repulsion energy = 40.157001382614673 + Bq nuclear interaction energy = 0.15034668513990831 Caching 1-el integrals - Nuclear repulsion energy = 40.157001337834529 - Bq nuclear interaction energy = 0.15034667990115902 - Nuclear repulsion energy = 40.157001337834529 - Bq nuclear interaction energy = 0.15034667990115902 - Time after variat. SCF: 13.6 - Time prior to 1st pass: 13.6 - Nuclear repulsion energy = 40.157001337834529 - Bq nuclear interaction energy = 0.15034667990115902 - Nuclear repulsion energy = 40.157001337834529 - Bq nuclear interaction energy = 0.15034667990115902 - Nuclear repulsion energy = 40.157001337834529 - Bq nuclear interaction energy = 0.15034667990115902 - Nuclear repulsion energy = 40.157001337834529 - Bq nuclear interaction energy = 0.15034667990115902 - Nuclear repulsion energy = 40.157001337834529 - Bq nuclear interaction energy = 0.15034667990115902 - Nuclear repulsion energy = 40.157001337834529 - Bq nuclear interaction energy = 0.15034667990115902 - Nuclear repulsion energy = 40.157001337834529 - Bq nuclear interaction energy = 0.15034667990115902 + Nuclear repulsion energy = 40.157001382614673 + Bq nuclear interaction energy = 0.15034668513990831 + Nuclear repulsion energy = 40.157001382614673 + Bq nuclear interaction energy = 0.15034668513990831 + Time after variat. SCF: 5.3 + Time prior to 1st pass: 5.3 + Nuclear repulsion energy = 40.157001382614673 + Bq nuclear interaction energy = 0.15034668513990831 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 18 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7811854216 -1.55D+02 3.32D-03 8.74D-03 5.3 + Nuclear repulsion energy = 40.157001382614673 + Bq nuclear interaction energy = 0.15034668513990831 + d= 0,ls=0.0,diis 2 -114.7830160908 -1.83D-03 5.34D-04 2.30D-04 5.4 + Nuclear repulsion energy = 40.157001382614673 + Bq nuclear interaction energy = 0.15034668513990831 + d= 0,ls=0.0,diis 3 -114.7830214416 -5.35D-06 3.02D-04 2.13D-04 5.4 + Nuclear repulsion energy = 40.157001382614673 + Bq nuclear interaction energy = 0.15034668513990831 + d= 0,ls=0.0,diis 4 -114.7830427487 -2.13D-05 8.48D-05 2.17D-05 5.4 + Nuclear repulsion energy = 40.157001382614673 + Bq nuclear interaction energy = 0.15034668513990831 + d= 0,ls=0.0,diis 5 -114.7830448676 -2.12D-06 1.63D-05 1.12D-06 5.5 + Nuclear repulsion energy = 40.157001382614673 + Bq nuclear interaction energy = 0.15034668513990831 + d= 0,ls=0.0,diis 6 -114.7830449732 -1.06D-07 4.34D-06 6.21D-08 5.5 + Nuclear repulsion energy = 40.157001382614673 + Bq nuclear interaction energy = 0.15034668513990831 - Total DFT energy = -114.783044973611 - One electron energy = -236.860060475558 - Coulomb energy = 96.275046496936 - Exchange-Corr. energy = -14.505379012725 - Nuclear repulsion energy = 40.307348017736 + Total DFT energy = -114.783044973174 + One electron energy = -236.860060560711 + Coulomb energy = 96.275046533438 + Exchange-Corr. energy = -14.505379013656 + Nuclear repulsion energy = 40.307348067755 - Numeric. integr. density = 17.999999642943 + Numeric. integr. density = 17.999999640450 - Total iterative time = 1.3s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.157001337834529 - Bq nuclear interaction energy = 0.15034667990115902 - Bq nuclear interaction energy = 0.15034667990115902 + Nuclear repulsion energy = 40.157001382614673 + Bq nuclear interaction energy = 0.15034668513990831 + Bq nuclear interaction energy = 0.15034668513990831 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.783044974 (-.301363E+06 kjoule/mol) - quantum energy adjusted -114.783044974 (-.301363E+06 kjoule/mol) - quantum energy internal -114.771738000 (-.301333E+06 kjoule/mol) - Bq-nuclear energy 0.150346680 (0.394735E+03 kjoule/mol) - Bq-electron energy -0.161653654 (-.424422E+03 kjoule/mol) + quantum energy -114.783044973 (-.301363E+06 kjoule/mol) + quantum energy adjusted -114.783044973 (-.301363E+06 kjoule/mol) + quantum energy internal -114.771737999 (-.301333E+06 kjoule/mol) + Bq-nuclear energy 0.150346685 (0.394735E+03 kjoule/mol) + Bq-electron energy -0.161653659 (-.424422E+03 kjoule/mol) classical energy 0.749628489 (0.196815E+04 kjoule/mol) total qmmm energy -114.033416484 (-.299395E+06 kjoule/mol) ------------------------------------------------------------------------ @@ -1211,12 +1326,12 @@ task qmmm dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.90286433 1.66712115 -0.11657436 - 2 H 1.0000 1.90083345 1.20331107 -0.12319223 - 3 H 1.0000 0.76293796 2.07932181 -1.14635644 - 4 O 8.0000 0.96542937 2.69226367 0.85275726 - 5 H 1.0000 0.05556422 2.99874033 1.05365638 - 6 C -0.0249 -0.16515613 0.55138734 0.12440673 + 1 C 6.0000 0.90286432 1.66712116 -0.11657436 + 2 H 1.0000 1.90083345 1.20331108 -0.12319222 + 3 H 1.0000 0.76293795 2.07932183 -1.14635642 + 4 O 8.0000 0.96542937 2.69226367 0.85275729 + 5 H 1.0000 0.05556422 2.99874032 1.05365637 + 6 C -0.0249 -0.16515613 0.55138734 0.12440674 Atomic Mass ----------- @@ -1226,13 +1341,13 @@ task qmmm dft optimize O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.3535114460 + Effective nuclear repulsion energy (a.u.) 34.3535114711 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 29.9787434249 71.4476670687 11.1562277532 + 29.9787432277 71.4476671622 11.1562282176 Total number of active Bq charges 41 frozen_density,esp T T @@ -1251,42 +1366,54 @@ task qmmm dft optimize - Nuclear repulsion energy = 40.112641189586469 - Bq nuclear interaction energy = 0.15999952730682693 + Nuclear repulsion energy = 40.112641214650630 + Bq nuclear interaction energy = 0.15999953212728399 Caching 1-el integrals - Nuclear repulsion energy = 40.112641189586469 - Bq nuclear interaction energy = 0.15999952730682693 - Nuclear repulsion energy = 40.112641189586469 - Bq nuclear interaction energy = 0.15999952730682693 - Time after variat. SCF: 14.9 - Time prior to 1st pass: 14.9 - Nuclear repulsion energy = 40.112641189586469 - Bq nuclear interaction energy = 0.15999952730682693 - Nuclear repulsion energy = 40.112641189586469 - Bq nuclear interaction energy = 0.15999952730682693 - Nuclear repulsion energy = 40.112641189586469 - Bq nuclear interaction energy = 0.15999952730682693 - Nuclear repulsion energy = 40.112641189586469 - Bq nuclear interaction energy = 0.15999952730682693 - Nuclear repulsion energy = 40.112641189586469 - Bq nuclear interaction energy = 0.15999952730682693 - Nuclear repulsion energy = 40.112641189586469 - Bq nuclear interaction energy = 0.15999952730682693 + Nuclear repulsion energy = 40.112641214650630 + Bq nuclear interaction energy = 0.15999953212728399 + Nuclear repulsion energy = 40.112641214650630 + Bq nuclear interaction energy = 0.15999953212728399 + Time after variat. SCF: 5.7 + Time prior to 1st pass: 5.7 + Nuclear repulsion energy = 40.112641214650630 + Bq nuclear interaction energy = 0.15999953212728399 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 88 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7831470694 -1.55D+02 1.87D-03 2.80D-03 5.8 + Nuclear repulsion energy = 40.112641214650630 + Bq nuclear interaction energy = 0.15999953212728399 + d= 0,ls=0.0,diis 2 -114.7837318951 -5.85D-04 2.78D-04 6.94D-05 5.8 + Nuclear repulsion energy = 40.112641214650630 + Bq nuclear interaction energy = 0.15999953212728399 + d= 0,ls=0.0,diis 3 -114.7837355629 -3.67D-06 1.39D-04 4.33D-05 5.8 + Nuclear repulsion energy = 40.112641214650630 + Bq nuclear interaction energy = 0.15999953212728399 + d= 0,ls=0.0,diis 4 -114.7837402374 -4.67D-06 4.06D-05 4.97D-06 5.9 + Nuclear repulsion energy = 40.112641214650630 + Bq nuclear interaction energy = 0.15999953212728399 + d= 0,ls=0.0,diis 5 -114.7837408341 -5.97D-07 5.15D-06 4.43D-08 5.9 + Nuclear repulsion energy = 40.112641214650630 + Bq nuclear interaction energy = 0.15999953212728399 - Total DFT energy = -114.783740833763 - One electron energy = -236.772182118485 - Coulomb energy = 96.221569999671 - Exchange-Corr. energy = -14.505769431842 - Nuclear repulsion energy = 40.272640716893 + Total DFT energy = -114.783740834109 + One electron energy = -236.772182165655 + Coulomb energy = 96.221570019059 + Exchange-Corr. energy = -14.505769434291 + Nuclear repulsion energy = 40.272640746778 - Numeric. integr. density = 17.999998884812 + Numeric. integr. density = 17.999998885090 - Total iterative time = 1.1s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.112641189586469 - Bq nuclear interaction energy = 0.15999952730682693 + Nuclear repulsion energy = 40.112641214650630 + Bq nuclear interaction energy = 0.15999953212728399 DFT ENERGY GRADIENTS @@ -1300,7 +1427,7 @@ task qmmm dft optimize 5 H 0.105001 5.666798 1.991122 -0.004587 0.001431 0.000803 6 H_L 0.275216 1.655524 0.102577 0.017046 0.019449 -0.013798 - Bq nuclear interaction energy = 0.15999952730682693 + Bq nuclear interaction energy = 0.15999953212728399 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -1316,8 +1443,8 @@ task qmmm dft optimize quantum energy -114.783740834 (-.301365E+06 kjoule/mol) quantum energy adjusted -114.783740834 (-.301365E+06 kjoule/mol) quantum energy internal -114.772415993 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.159999527 (0.420079E+03 kjoule/mol) - Bq-electron energy -0.171324368 (-.449812E+03 kjoule/mol) + Bq-nuclear energy 0.159999532 (0.420079E+03 kjoule/mol) + Bq-electron energy -0.171324373 (-.449812E+03 kjoule/mol) classical energy 0.749494905 (0.196780E+04 kjoule/mol) total qmmm energy -114.034245929 (-.299397E+06 kjoule/mol) ------------------------------------------------------------------------ @@ -1325,7 +1452,7 @@ task qmmm dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -114.03424593 -5.0D-04 0.00674 0.00379 0.03358 0.06554 16.9 +@ 4 -114.03424593 -5.0D-04 0.00674 0.00379 0.03358 0.06554 6.2 Total number of active Bq charges 41 @@ -1345,55 +1472,68 @@ task qmmm dft optimize - Nuclear repulsion energy = 40.083933435329548 - Bq nuclear interaction energy = 0.16272239947269215 + Nuclear repulsion energy = 40.083933458923148 + Bq nuclear interaction energy = 0.16272240028241555 Caching 1-el integrals - Nuclear repulsion energy = 40.083933435329548 - Bq nuclear interaction energy = 0.16272239947269215 - Nuclear repulsion energy = 40.083933435329548 - Bq nuclear interaction energy = 0.16272239947269215 - Time after variat. SCF: 16.9 - Time prior to 1st pass: 16.9 - Nuclear repulsion energy = 40.083933435329548 - Bq nuclear interaction energy = 0.16272239947269215 - Nuclear repulsion energy = 40.083933435329548 - Bq nuclear interaction energy = 0.16272239947269215 - Nuclear repulsion energy = 40.083933435329548 - Bq nuclear interaction energy = 0.16272239947269215 - Nuclear repulsion energy = 40.083933435329548 - Bq nuclear interaction energy = 0.16272239947269215 - Nuclear repulsion energy = 40.083933435329548 - Bq nuclear interaction energy = 0.16272239947269215 - Nuclear repulsion energy = 40.083933435329548 - Bq nuclear interaction energy = 0.16272239947269215 - Nuclear repulsion energy = 40.083933435329548 - Bq nuclear interaction energy = 0.16272239947269215 + Nuclear repulsion energy = 40.083933458923148 + Bq nuclear interaction energy = 0.16272240028241555 + Nuclear repulsion energy = 40.083933458923148 + Bq nuclear interaction energy = 0.16272240028241555 + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 + Nuclear repulsion energy = 40.083933458923148 + Bq nuclear interaction energy = 0.16272240028241555 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 18 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7840372262 -1.55D+02 2.42D-03 3.98D-03 6.3 + Nuclear repulsion energy = 40.083933458923148 + Bq nuclear interaction energy = 0.16272240028241555 + d= 0,ls=0.0,diis 2 -114.7848975640 -8.60D-04 3.58D-04 1.18D-04 6.4 + Nuclear repulsion energy = 40.083933458923148 + Bq nuclear interaction energy = 0.16272240028241555 + d= 0,ls=0.0,diis 3 -114.7848889222 8.64D-06 2.25D-04 2.34D-04 6.4 + Nuclear repulsion energy = 40.083933458923148 + Bq nuclear interaction energy = 0.16272240028241555 + d= 0,ls=0.0,diis 4 -114.7849101713 -2.12D-05 5.57D-05 8.04D-06 6.4 + Nuclear repulsion energy = 40.083933458923148 + Bq nuclear interaction energy = 0.16272240028241555 + d= 0,ls=0.0,diis 5 -114.7849109337 -7.62D-07 1.19D-05 3.52D-07 6.5 + Nuclear repulsion energy = 40.083933458923148 + Bq nuclear interaction energy = 0.16272240028241555 + d= 0,ls=0.0,diis 6 -114.7849109722 -3.85D-08 2.72D-06 2.25D-08 6.5 + Nuclear repulsion energy = 40.083933458923148 + Bq nuclear interaction energy = 0.16272240028241555 - Total DFT energy = -114.784910971780 - One electron energy = -236.731560518616 - Coulomb energy = 96.206251694736 - Exchange-Corr. energy = -14.506257982701 - Nuclear repulsion energy = 40.246655834802 + Total DFT energy = -114.784910972165 + One electron energy = -236.731560565822 + Coulomb energy = 96.206251716552 + Exchange-Corr. energy = -14.506257982101 + Nuclear repulsion energy = 40.246655859206 - Numeric. integr. density = 18.000003065031 + Numeric. integr. density = 18.000003064962 - Total iterative time = 1.3s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.083933435329548 - Bq nuclear interaction energy = 0.16272239947269215 - Bq nuclear interaction energy = 0.16272239947269215 + Nuclear repulsion energy = 40.083933458923148 + Bq nuclear interaction energy = 0.16272240028241555 + Bq nuclear interaction energy = 0.16272240028241555 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ quantum energy -114.784910972 (-.301368E+06 kjoule/mol) quantum energy adjusted -114.784910972 (-.301368E+06 kjoule/mol) quantum energy internal -114.772610907 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.162722399 (0.427228E+03 kjoule/mol) - Bq-electron energy -0.175022464 (-.459521E+03 kjoule/mol) + Bq-nuclear energy 0.162722400 (0.427228E+03 kjoule/mol) + Bq-electron energy -0.175022465 (-.459521E+03 kjoule/mol) classical energy 0.749770669 (0.196852E+04 kjoule/mol) - total qmmm energy -114.035140302 (-.299399E+06 kjoule/mol) + total qmmm energy -114.035140303 (-.299399E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: @@ -1412,12 +1552,12 @@ task qmmm dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.95690964 1.62031988 -0.12515075 - 2 H 1.0000 1.92651537 1.11170069 -0.16579949 - 3 H 1.0000 0.81368072 2.08942775 -1.12056581 - 4 O 8.0000 1.05814269 2.58263755 0.91404605 - 5 H 1.0000 0.17626540 2.99897990 1.07647356 - 6 C -0.0249 -0.15616498 0.54859099 0.12753902 + 1 C 6.0000 0.95690965 1.62031987 -0.12515076 + 2 H 1.0000 1.92651537 1.11170068 -0.16579949 + 3 H 1.0000 0.81368074 2.08942771 -1.12056585 + 4 O 8.0000 1.05814271 2.58263754 0.91404603 + 5 H 1.0000 0.17626542 2.99897990 1.07647357 + 6 C -0.0249 -0.15616497 0.54859099 0.12753902 Atomic Mass ----------- @@ -1427,13 +1567,13 @@ task qmmm dft optimize O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.2202330849 + Effective nuclear repulsion energy (a.u.) 34.2202331418 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 32.3652413669 69.1062743161 11.9967298010 + 32.3652417681 69.1062739882 11.9967292064 Total number of active Bq charges 41 frozen_density,esp T T @@ -1452,42 +1592,54 @@ task qmmm dft optimize - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.16654497387777872 + Nuclear repulsion energy = 39.996022638784815 + Bq nuclear interaction energy = 0.16654496879977554 Caching 1-el integrals - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.16654497387777872 - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.16654497387777872 - Time after variat. SCF: 18.3 - Time prior to 1st pass: 18.3 - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.16654497387777872 - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.16654497387777872 - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.16654497387777872 - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.16654497387777872 - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.16654497387777872 - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.16654497387777872 + Nuclear repulsion energy = 39.996022638784815 + Bq nuclear interaction energy = 0.16654496879977554 + Nuclear repulsion energy = 39.996022638784815 + Bq nuclear interaction energy = 0.16654496879977554 + Time after variat. SCF: 6.7 + Time prior to 1st pass: 6.7 + Nuclear repulsion energy = 39.996022638784815 + Bq nuclear interaction energy = 0.16654496879977554 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 88 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7848073777 -1.55D+02 2.78D-03 5.21D-03 6.8 + Nuclear repulsion energy = 39.996022638784815 + Bq nuclear interaction energy = 0.16654496879977554 + d= 0,ls=0.0,diis 2 -114.7859329005 -1.13D-03 5.40D-04 2.72D-04 6.8 + Nuclear repulsion energy = 39.996022638784815 + Bq nuclear interaction energy = 0.16654496879977554 + d= 0,ls=0.0,diis 3 -114.7859028384 3.01D-05 3.65D-04 6.38D-04 6.8 + Nuclear repulsion energy = 39.996022638784815 + Bq nuclear interaction energy = 0.16654496879977554 + d= 0,ls=0.0,diis 4 -114.7859593230 -5.65D-05 5.69D-05 7.56D-06 6.9 + Nuclear repulsion energy = 39.996022638784815 + Bq nuclear interaction energy = 0.16654496879977554 + d= 0,ls=0.0,diis 5 -114.7859601215 -7.98D-07 6.05D-06 5.71D-08 6.9 + Nuclear repulsion energy = 39.996022638784815 + Bq nuclear interaction energy = 0.16654496879977554 - Total DFT energy = -114.785960121626 - One electron energy = -236.582234986193 - Coulomb energy = 96.137187529665 - Exchange-Corr. energy = -14.503480214903 - Nuclear repulsion energy = 40.162567549804 + Total DFT energy = -114.785960121483 + One electron energy = -236.582235102772 + Coulomb energy = 96.137187585691 + Exchange-Corr. energy = -14.503480211987 + Nuclear repulsion energy = 40.162567607585 - Numeric. integr. density = 18.000002458502 + Numeric. integr. density = 18.000002458568 - Total iterative time = 1.1s + Total iterative time = 0.2s - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.16654497387777872 + Nuclear repulsion energy = 39.996022638784815 + Bq nuclear interaction energy = 0.16654496879977554 DFT ENERGY GRADIENTS @@ -1501,7 +1653,7 @@ task qmmm dft optimize 5 H 0.333093 5.667250 2.034240 -0.009694 0.006500 0.003702 6 H_L 0.316982 1.626041 0.102057 0.017007 0.019369 -0.009275 - Bq nuclear interaction energy = 0.16654497387777872 + Bq nuclear interaction energy = 0.16654496879977554 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -1514,11 +1666,11 @@ task qmmm dft optimize ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.785960122 (-.301371E+06 kjoule/mol) - quantum energy adjusted -114.785960122 (-.301371E+06 kjoule/mol) - quantum energy internal -114.772508297 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.166544974 (0.437264E+03 kjoule/mol) - Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) + quantum energy -114.785960121 (-.301371E+06 kjoule/mol) + quantum energy adjusted -114.785960121 (-.301371E+06 kjoule/mol) + quantum energy internal -114.772508296 (-.301335E+06 kjoule/mol) + Bq-nuclear energy 0.166544969 (0.437264E+03 kjoule/mol) + Bq-electron energy -0.179996794 (-.472582E+03 kjoule/mol) classical energy 0.750472707 (0.197037E+04 kjoule/mol) total qmmm energy -114.035487414 (-.299400E+06 kjoule/mol) ------------------------------------------------------------------------ @@ -1526,7 +1678,7 @@ task qmmm dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -114.03548741 -1.2D-03 0.01605 0.00625 0.10815 0.22809 20.2 +@ 5 -114.03548741 -1.2D-03 0.01605 0.00625 0.10815 0.22809 7.2 @@ -1537,7 +1689,7 @@ task qmmm dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -114.03548741 -1.2D-03 0.01605 0.00625 0.10815 0.22809 20.2 +@ 5 -114.03548741 -1.2D-03 0.01605 0.00625 0.10815 0.22809 7.2 @@ -1549,12 +1701,12 @@ task qmmm dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.95690964 1.62031988 -0.12515075 - 2 H 1.0000 1.92651537 1.11170069 -0.16579949 - 3 H 1.0000 0.81368072 2.08942775 -1.12056581 - 4 O 8.0000 1.05814269 2.58263755 0.91404605 - 5 H 1.0000 0.17626540 2.99897990 1.07647356 - 6 C -0.0249 -0.15616498 0.54859099 0.12753902 + 1 C 6.0000 0.95690965 1.62031987 -0.12515076 + 2 H 1.0000 1.92651537 1.11170068 -0.16579949 + 3 H 1.0000 0.81368074 2.08942771 -1.12056585 + 4 O 8.0000 1.05814271 2.58263754 0.91404603 + 5 H 1.0000 0.17626542 2.99897990 1.07647357 + 6 C -0.0249 -0.15616497 0.54859099 0.12753902 Atomic Mass ----------- @@ -1564,13 +1716,13 @@ task qmmm dft optimize O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.2202330849 + Effective nuclear repulsion energy (a.u.) 34.2202331418 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 32.3652413669 69.1062743161 11.9967298010 + 32.3652417681 69.1062739882 11.9967292064 ============================================================================== internuclear distances @@ -1682,13 +1834,13 @@ At X0 0 variables are exactly at the bounds RMS deviation kJ/mol 0.265391 - RRMS % 24.258236 - 1.8082970159232554 3.0619605906672587 -0.23650061905337386 0.15508906481409390 - 3.6405861551836169 2.1008096799652809 -0.31331559673035370 7.7038866203518408E-002 - 1.5376336000263158 3.9484459203656224 -2.1175623369467598 2.9972924101468901E-002 - 1.9995997487188111 4.8804773011317257 1.7272965777699210 -0.61445761408953947 - 0.33309331197423930 5.6672502602528452 2.0342400706771100 0.39399435828820195 - 0.31698214123432966 1.6260413649767731 0.10205710909194796 -4.1637599317743801E-002 + RRMS % 24.258237 + 1.8082970308520203 3.0619605766705793 -0.23650064088561276 0.15508907107269110 + 3.6405861577496799 2.1008096639373819 -0.31331561142632486 7.7038864863193668E-002 + 1.5376336363926972 3.9484458452149642 -2.1175624174444825 2.9972919986949398E-002 + 1.9995997795901013 4.8804772828615954 1.7272965304233581 -0.61445761022081080 + 0.33309333777683875 5.6672502536067038 2.0342400809977952 0.39399435578669301 + 0.31698214797121804 1.6260413605967770 0.10205710170972840 -4.1637601488716758E-002 using old esp charges using old esp charges ------------------------------------------------------------------------ @@ -1696,9 +1848,9 @@ At X0 0 variables are exactly at the bounds ------------------------------------------------------------------------ quantum energy -0.005843443 (-.153420E+02 kjoule/mol) quantum energy adjusted -0.005843443 (-.153420E+02 kjoule/mol) - quantum energy internal 0.174153356 (0.457240E+03 kjoule/mol) + quantum energy internal 0.174153351 (0.457240E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) + Bq-electron energy -0.179996794 (-.472582E+03 kjoule/mol) classical energy 0.750472707 (0.197037E+04 kjoule/mol) total qmmm energy 0.744629265 (0.195502E+04 kjoule/mol) ------------------------------------------------------------------------ @@ -1722,9 +1874,9 @@ At iterate 0 f= 7.44629D-01 |proj g|= 9.53267D-02 ------------------------------------------------------------------------ quantum energy -0.007170293 (-.188256E+02 kjoule/mol) quantum energy adjusted -0.007170293 (-.188256E+02 kjoule/mol) - quantum energy internal 0.172826506 (0.453756E+03 kjoule/mol) + quantum energy internal 0.172826501 (0.453756E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) + Bq-electron energy -0.179996794 (-.472582E+03 kjoule/mol) classical energy 0.986808656 (0.259087E+04 kjoule/mol) total qmmm energy 0.979638363 (0.257204E+04 kjoule/mol) ------------------------------------------------------------------------ @@ -1746,9 +1898,9 @@ At iterate 0 f= 7.44629D-01 |proj g|= 9.53267D-02 ------------------------------------------------------------------------ quantum energy -0.006118135 (-.160632E+02 kjoule/mol) quantum energy adjusted -0.006118135 (-.160632E+02 kjoule/mol) - quantum energy internal 0.173878664 (0.456518E+03 kjoule/mol) + quantum energy internal 0.173878659 (0.456518E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) + Bq-electron energy -0.179996794 (-.472582E+03 kjoule/mol) classical energy 0.732456841 (0.192307E+04 kjoule/mol) total qmmm energy 0.726338706 (0.190700E+04 kjoule/mol) ------------------------------------------------------------------------ @@ -1758,7 +1910,7 @@ At iterate 1 f= 7.26339D-01 |proj g|= 7.12504D-02 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 0.72633871 7.3D-01 0.07125 0.01112 0.02295 0.11431 20.4 +@ 1 0.72633871 7.3D-01 0.07125 0.01112 0.02295 0.11431 7.5 Total number of active Bq charges 28 @@ -1778,9 +1930,9 @@ At iterate 1 f= 7.26339D-01 |proj g|= 7.12504D-02 ------------------------------------------------------------------------ quantum energy -0.006117935 (-.160626E+02 kjoule/mol) quantum energy adjusted -0.006117935 (-.160626E+02 kjoule/mol) - quantum energy internal 0.173878864 (0.456519E+03 kjoule/mol) + quantum energy internal 0.173878859 (0.456519E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) + Bq-electron energy -0.179996794 (-.472582E+03 kjoule/mol) classical energy 0.725389764 (0.190451E+04 kjoule/mol) total qmmm energy 0.719271830 (0.188845E+04 kjoule/mol) ------------------------------------------------------------------------ @@ -1790,7 +1942,7 @@ At iterate 2 f= 7.19272D-01 |proj g|= 3.00192D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 0.71927183 -7.1D-03 0.03002 0.00706 0.01140 0.06136 20.4 +@ 2 0.71927183 -7.1D-03 0.03002 0.00706 0.01140 0.06136 7.6 Total number of active Bq charges 28 @@ -1810,10 +1962,10 @@ At iterate 2 f= 7.19272D-01 |proj g|= 3.00192D-02 ------------------------------------------------------------------------ quantum energy -0.006080785 (-.159651E+02 kjoule/mol) quantum energy adjusted -0.006080785 (-.159651E+02 kjoule/mol) - quantum energy internal 0.173916014 (0.456616E+03 kjoule/mol) + quantum energy internal 0.173916009 (0.456616E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) - classical energy 0.717697316 (0.188431E+04 kjoule/mol) + Bq-electron energy -0.179996794 (-.472582E+03 kjoule/mol) + classical energy 0.717697315 (0.188431E+04 kjoule/mol) total qmmm energy 0.711616531 (0.186835E+04 kjoule/mol) ------------------------------------------------------------------------ @@ -1822,7 +1974,7 @@ At iterate 3 f= 7.11617D-01 |proj g|= 1.31681D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 0.71161653 -7.7D-03 0.01317 0.00424 0.02429 0.11166 20.5 +@ 3 0.71161653 -7.7D-03 0.01317 0.00424 0.02429 0.11166 7.7 Total number of active Bq charges 28 @@ -1842,9 +1994,9 @@ At iterate 3 f= 7.11617D-01 |proj g|= 1.31681D-02 ------------------------------------------------------------------------ quantum energy -0.006150741 (-.161488E+02 kjoule/mol) quantum energy adjusted -0.006150741 (-.161488E+02 kjoule/mol) - quantum energy internal 0.173846058 (0.456433E+03 kjoule/mol) + quantum energy internal 0.173846053 (0.456433E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) + Bq-electron energy -0.179996794 (-.472582E+03 kjoule/mol) classical energy 0.714866047 (0.187688E+04 kjoule/mol) total qmmm energy 0.708715306 (0.186073E+04 kjoule/mol) ------------------------------------------------------------------------ @@ -1854,7 +2006,7 @@ At iterate 4 f= 7.08715D-01 |proj g|= 2.85385D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 0.70871531 -2.9D-03 0.02854 0.00609 0.01802 0.05744 20.5 +@ 4 0.70871531 -2.9D-03 0.02854 0.00609 0.01802 0.05744 7.8 Total number of active Bq charges 28 @@ -1874,9 +2026,9 @@ At iterate 4 f= 7.08715D-01 |proj g|= 2.85385D-02 ------------------------------------------------------------------------ quantum energy -0.006222750 (-.163378E+02 kjoule/mol) quantum energy adjusted -0.006222750 (-.163378E+02 kjoule/mol) - quantum energy internal 0.173774049 (0.456244E+03 kjoule/mol) + quantum energy internal 0.173774044 (0.456244E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) + Bq-electron energy -0.179996794 (-.472582E+03 kjoule/mol) classical energy 0.711688861 (0.186854E+04 kjoule/mol) total qmmm energy 0.705466111 (0.185220E+04 kjoule/mol) ------------------------------------------------------------------------ @@ -1886,7 +2038,7 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 0.70546611 -3.2D-03 0.01429 0.00416 0.02015 0.05981 20.5 +@ 5 0.70546611 -3.2D-03 0.01429 0.00416 0.02015 0.05981 7.9 @ @@ -1913,9 +2065,9 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 ------------------------------------------------------------------------ quantum energy 0.003413402 (0.896189E+01 kjoule/mol) quantum energy adjusted 0.003413402 (0.896189E+01 kjoule/mol) - quantum energy internal 0.183410201 (0.481543E+03 kjoule/mol) + quantum energy internal 0.183410196 (0.481543E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) + Bq-electron energy -0.179996794 (-.472582E+03 kjoule/mol) classical energy 0.710931539 (0.186655E+04 kjoule/mol) total qmmm energy 0.714344941 (0.187551E+04 kjoule/mol) ------------------------------------------------------------------------ @@ -1935,13 +2087,13 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.003461685 (0.908865E+01 kjoule/mol) - quantum energy adjusted 0.003461685 (0.908865E+01 kjoule/mol) - quantum energy internal 0.183458484 (0.481670E+03 kjoule/mol) + quantum energy 0.003461687 (0.908866E+01 kjoule/mol) + quantum energy adjusted 0.003461687 (0.908866E+01 kjoule/mol) + quantum energy internal 0.183458481 (0.481670E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) - classical energy 0.709234466 (0.186210E+04 kjoule/mol) - total qmmm energy 0.712696152 (0.187118E+04 kjoule/mol) + Bq-electron energy -0.179996794 (-.472582E+03 kjoule/mol) + classical energy 0.709234463 (0.186210E+04 kjoule/mol) + total qmmm energy 0.712696150 (0.187118E+04 kjoule/mol) ------------------------------------------------------------------------ @ 1 0.71269615 -1.6D-03 0.00000 0.01835 0.05591 @@ -1960,16 +2112,16 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.003505155 (0.920278E+01 kjoule/mol) - quantum energy adjusted 0.003505155 (0.920278E+01 kjoule/mol) - quantum energy internal 0.183501954 (0.481784E+03 kjoule/mol) + quantum energy 0.003505157 (0.920279E+01 kjoule/mol) + quantum energy adjusted 0.003505157 (0.920279E+01 kjoule/mol) + quantum energy internal 0.183501951 (0.481784E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) - classical energy 0.707565781 (0.185771E+04 kjoule/mol) - total qmmm energy 0.711070936 (0.186692E+04 kjoule/mol) + Bq-electron energy -0.179996794 (-.472582E+03 kjoule/mol) + classical energy 0.707565753 (0.185771E+04 kjoule/mol) + total qmmm energy 0.711070910 (0.186692E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 2 0.71107094 -1.6D-03 0.00000 0.01840 0.06357 +@ 2 0.71107091 -1.6D-03 0.00000 0.01840 0.06357 Total number of active Bq charges 12 frozen_density,esp T T 6 @@ -1985,16 +2137,16 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.003539688 (0.929345E+01 kjoule/mol) - quantum energy adjusted 0.003539688 (0.929345E+01 kjoule/mol) - quantum energy internal 0.183536487 (0.481875E+03 kjoule/mol) + quantum energy 0.003539689 (0.929345E+01 kjoule/mol) + quantum energy adjusted 0.003539689 (0.929345E+01 kjoule/mol) + quantum energy internal 0.183536483 (0.481875E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) - classical energy 0.705972252 (0.185353E+04 kjoule/mol) - total qmmm energy 0.709511940 (0.186282E+04 kjoule/mol) + Bq-electron energy -0.179996794 (-.472582E+03 kjoule/mol) + classical energy 0.705972240 (0.185353E+04 kjoule/mol) + total qmmm energy 0.709511929 (0.186282E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 3 0.70951194 -1.6D-03 0.00000 0.01845 0.07149 +@ 3 0.70951193 -1.6D-03 0.00000 0.01845 0.07149 Total number of active Bq charges 12 frozen_density,esp T T 6 @@ -2010,16 +2162,16 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.003560323 (0.934763E+01 kjoule/mol) - quantum energy adjusted 0.003560323 (0.934763E+01 kjoule/mol) - quantum energy internal 0.183557122 (0.481929E+03 kjoule/mol) + quantum energy 0.003560325 (0.934763E+01 kjoule/mol) + quantum energy adjusted 0.003560325 (0.934763E+01 kjoule/mol) + quantum energy internal 0.183557119 (0.481929E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) - classical energy 0.704495602 (0.184965E+04 kjoule/mol) - total qmmm energy 0.708055925 (0.185900E+04 kjoule/mol) + Bq-electron energy -0.179996794 (-.472582E+03 kjoule/mol) + classical energy 0.704495582 (0.184965E+04 kjoule/mol) + total qmmm energy 0.708055907 (0.185900E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 4 0.70805593 -1.5D-03 0.00000 0.01851 0.07945 +@ 4 0.70805591 -1.5D-03 0.00000 0.01851 0.07945 Total number of active Bq charges 12 frozen_density,esp T T 6 @@ -2035,16 +2187,16 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.003561600 (0.935098E+01 kjoule/mol) - quantum energy adjusted 0.003561600 (0.935098E+01 kjoule/mol) - quantum energy internal 0.183558399 (0.481933E+03 kjoule/mol) + quantum energy 0.003561601 (0.935098E+01 kjoule/mol) + quantum energy adjusted 0.003561601 (0.935098E+01 kjoule/mol) + quantum energy internal 0.183558395 (0.481933E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) - classical energy 0.703168276 (0.184617E+04 kjoule/mol) - total qmmm energy 0.706729876 (0.185552E+04 kjoule/mol) + Bq-electron energy -0.179996794 (-.472582E+03 kjoule/mol) + classical energy 0.703168270 (0.184617E+04 kjoule/mol) + total qmmm energy 0.706729872 (0.185552E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 5 0.70672988 -1.3D-03 0.00000 0.01856 0.08714 +@ 5 0.70672987 -1.3D-03 0.00000 0.01856 0.08714 Total number of active Bq charges 41 frozen_density,esp T T disabling frozen_density,esp due to active qm atoms @@ -2062,53 +2214,65 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.14957354490166475 + Nuclear repulsion energy = 39.996022638784815 + Bq nuclear interaction energy = 0.14957353723202682 Caching 1-el integrals - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.14957354490166475 - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.14957354490166475 - Time after variat. SCF: 20.6 - Time prior to 1st pass: 20.6 - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.14957354490166475 - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.14957354490166475 - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.14957354490166475 - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.14957354490166475 - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.14957354490166475 - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.14957354490166475 + Nuclear repulsion energy = 39.996022638784815 + Bq nuclear interaction energy = 0.14957353723202682 + Nuclear repulsion energy = 39.996022638784815 + Bq nuclear interaction energy = 0.14957353723202682 + Time after variat. SCF: 8.3 + Time prior to 1st pass: 8.3 + Nuclear repulsion energy = 39.996022638784815 + Bq nuclear interaction energy = 0.14957353723202682 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 18 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7858631690 -1.55D+02 9.00D-04 9.71D-05 8.4 + Nuclear repulsion energy = 39.996022638784815 + Bq nuclear interaction energy = 0.14957353723202682 + d= 0,ls=0.0,diis 2 -114.7858868824 -2.37D-05 1.68D-04 2.88D-05 8.4 + Nuclear repulsion energy = 39.996022638784815 + Bq nuclear interaction energy = 0.14957353723202682 + d= 0,ls=0.0,diis 3 -114.7858909547 -4.07D-06 4.56D-05 3.81D-06 8.4 + Nuclear repulsion energy = 39.996022638784815 + Bq nuclear interaction energy = 0.14957353723202682 + d= 0,ls=0.0,diis 4 -114.7858912983 -3.44D-07 1.71D-05 9.12D-07 8.5 + Nuclear repulsion energy = 39.996022638784815 + Bq nuclear interaction energy = 0.14957353723202682 + d= 0,ls=0.0,diis 5 -114.7858914020 -1.04D-07 3.23D-06 1.88D-08 8.5 + Nuclear repulsion energy = 39.996022638784815 + Bq nuclear interaction energy = 0.14957353723202682 - Total DFT energy = -114.785891403639 - One electron energy = -236.559368448136 - Coulomb energy = 96.131182715205 - Exchange-Corr. energy = -14.503301791536 - Nuclear repulsion energy = 40.145596120828 + Total DFT energy = -114.785891402048 + One electron energy = -236.559368563211 + Coulomb energy = 96.131182774176 + Exchange-Corr. energy = -14.503301789030 + Nuclear repulsion energy = 40.145596176017 - Numeric. integr. density = 18.000002453505 + Numeric. integr. density = 18.000002453570 - Total iterative time = 1.1s + Total iterative time = 0.2s - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.14957354490166475 - Bq nuclear interaction energy = 0.14957354490166475 + Nuclear repulsion energy = 39.996022638784815 + Bq nuclear interaction energy = 0.14957353723202682 + Bq nuclear interaction energy = 0.14957353723202682 @------------------------------------------------------------------------ @ QM/MM Energy @------------------------------------------------------------------------ -@ quantum energy -114.785891404 (-.301370E+06 kjoule/mol) -@ quantum energy adjusted -114.785891404 (-.301370E+06 kjoule/mol) -@ quantum energy internal -114.772586428 (-.301335E+06 kjoule/mol) -@ Bq-nuclear energy 0.149573545 (0.392705E+03 kjoule/mol) -@ Bq-electron energy -0.162878521 (-.427638E+03 kjoule/mol) -@ classical energy 0.703168276 (0.184617E+04 kjoule/mol) -@ total qmmm energy -114.082723128 (-.299524E+06 kjoule/mol) +@ quantum energy -114.785891402 (-.301370E+06 kjoule/mol) +@ quantum energy adjusted -114.785891402 (-.301370E+06 kjoule/mol) +@ quantum energy internal -114.772586427 (-.301335E+06 kjoule/mol) +@ Bq-nuclear energy 0.149573537 (0.392705E+03 kjoule/mol) +@ Bq-electron energy -0.162878512 (-.427638E+03 kjoule/mol) +@ classical energy 0.703168270 (0.184617E+04 kjoule/mol) +@ total qmmm energy -114.082723132 (-.299524E+06 kjoule/mol) @------------------------------------------------------------------------ @ ncycle = 2 @@ -2168,12 +2332,12 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.95690964 1.62031988 -0.12515075 - 2 H 1.0000 1.92651537 1.11170069 -0.16579949 - 3 H 1.0000 0.81368072 2.08942775 -1.12056581 - 4 O 8.0000 1.05814269 2.58263755 0.91404605 - 5 H 1.0000 0.17626540 2.99897990 1.07647356 - 6 C -0.0249 -0.15616498 0.54859099 0.12753902 + 1 C 6.0000 0.95690965 1.62031987 -0.12515076 + 2 H 1.0000 1.92651537 1.11170068 -0.16579949 + 3 H 1.0000 0.81368074 2.08942771 -1.12056585 + 4 O 8.0000 1.05814271 2.58263754 0.91404603 + 5 H 1.0000 0.17626542 2.99897990 1.07647357 + 6 C -0.0249 -0.15616497 0.54859099 0.12753902 Atomic Mass ----------- @@ -2183,13 +2347,13 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.2202330849 + Effective nuclear repulsion energy (a.u.) 34.2202331418 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 32.3652413669 69.1062743161 11.9967298010 + 32.3652417681 69.1062739882 11.9967292064 Total number of active Bq charges 1 frozen_density,esp T T @@ -2208,50 +2372,27 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.14957354490166541 - Caching 1-el integrals - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.14957354490166541 - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.14957354490166541 - Time after variat. SCF: 21.7 - Time prior to 1st pass: 21.7 - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.14957354490166541 - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.14957354490166541 - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.14957354490166541 + Nuclear repulsion energy = 39.996022638784815 + Bq nuclear interaction energy = 0.14957353723202682 + The DFT is already converged - Total DFT energy = -114.785891402956 - One electron energy = -236.559308774074 - Coulomb energy = 96.131119743941 - Exchange-Corr. energy = -14.503298493652 - Nuclear repulsion energy = 40.145596120828 + Total DFT energy = -114.785891402048 - Numeric. integr. density = 18.000002453520 - - Total iterative time = 0.5s - - - Nuclear repulsion energy = 39.996022575926510 - Bq nuclear interaction energy = 0.14957354490166541 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 1.808297 3.061961 -0.236501 0.000661 -0.018085 -0.003294 - 2 H 3.640586 2.100810 -0.313316 -0.002471 0.005004 0.001300 - 3 H 1.537634 3.948446 -2.117562 -0.000354 0.000166 0.001312 - 4 O 1.999600 4.880477 1.727297 0.007403 0.005328 -0.003113 - 5 H 0.333093 5.667250 2.034240 -0.009154 0.006877 0.004155 - 6 H_L 0.316982 1.626041 0.102057 0.016584 0.018937 -0.010058 + 1 C 1.808297 3.061961 -0.236501 0.000663 -0.018085 -0.003297 + 2 H 3.640586 2.100810 -0.313316 -0.002471 0.005004 0.001301 + 3 H 1.537634 3.948446 -2.117562 -0.000354 0.000166 0.001314 + 4 O 1.999600 4.880477 1.727297 0.007400 0.005327 -0.003114 + 5 H 0.333093 5.667250 2.034240 -0.009153 0.006878 0.004156 + 6 H_L 0.316982 1.626041 0.102057 0.016583 0.018937 -0.010057 - Bq nuclear interaction energy = 0.14957354490166541 + Bq nuclear interaction energy = 0.14957353723202682 Calculating forces on classical charges --------------------------------------- Total number of charges 1 @@ -2264,19 +2405,19 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.785891403 (-.301370E+06 kjoule/mol) - quantum energy adjusted -114.785891403 (-.301370E+06 kjoule/mol) - quantum energy internal -114.772586124 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.149573545 (0.392705E+03 kjoule/mol) - Bq-electron energy -0.162878823 (-.427638E+03 kjoule/mol) - classical energy 0.703168276 (0.184617E+04 kjoule/mol) - total qmmm energy -114.082723127 (-.299524E+06 kjoule/mol) + quantum energy -114.785891402 (-.301370E+06 kjoule/mol) + quantum energy adjusted -114.785891402 (-.301370E+06 kjoule/mol) + quantum energy internal -114.772586427 (-.301335E+06 kjoule/mol) + Bq-nuclear energy 0.149573537 (0.392705E+03 kjoule/mol) + Bq-electron energy -0.162878512 (-.427638E+03 kjoule/mol) + classical energy 0.703168270 (0.184617E+04 kjoule/mol) + total qmmm energy -114.082723132 (-.299524E+06 kjoule/mol) ------------------------------------------------------------------------ @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -114.08272313 0.0D+00 0.06213 0.01610 0.00000 0.00000 23.1 +@ 0 -114.08272313 0.0D+00 0.06213 0.01610 0.00000 0.00000 8.9 Total number of active Bq charges 41 @@ -2284,67 +2425,80 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 disabling frozen_density,esp due to active qm atoms 6 - C 0.971458 1.630021 -0.104467 17 - H 1.931203 1.076159 -0.184089 18 - H 0.837224 2.120553 -1.093666 19 - O 1.124810 2.560815 0.945150 20 - H 0.266945 3.030863 1.084726 21 - H_L 0.163984 0.889297 0.072243 15 + C 0.971454 1.630024 -0.104460 17 + H 1.931201 1.076163 -0.184088 18 + H 0.837223 2.120552 -1.093665 19 + O 1.124805 2.560820 0.945155 20 + H 0.266935 3.030864 1.084722 21 + H_L 0.163983 0.889298 0.072246 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.074233077338974 - Bq nuclear interaction energy = 0.15312484593693082 + Nuclear repulsion energy = 40.074226895435075 + Bq nuclear interaction energy = 0.15312592856385274 Caching 1-el integrals - Nuclear repulsion energy = 40.074233077338974 - Bq nuclear interaction energy = 0.15312484593693082 - Nuclear repulsion energy = 40.074233077338974 - Bq nuclear interaction energy = 0.15312484593693082 - Time after variat. SCF: 23.1 - Time prior to 1st pass: 23.1 - Nuclear repulsion energy = 40.074233077338974 - Bq nuclear interaction energy = 0.15312484593693082 - Nuclear repulsion energy = 40.074233077338974 - Bq nuclear interaction energy = 0.15312484593693082 - Nuclear repulsion energy = 40.074233077338974 - Bq nuclear interaction energy = 0.15312484593693082 - Nuclear repulsion energy = 40.074233077338974 - Bq nuclear interaction energy = 0.15312484593693082 - Nuclear repulsion energy = 40.074233077338974 - Bq nuclear interaction energy = 0.15312484593693082 - Nuclear repulsion energy = 40.074233077338974 - Bq nuclear interaction energy = 0.15312484593693082 - Nuclear repulsion energy = 40.074233077338974 - Bq nuclear interaction energy = 0.15312484593693082 + Nuclear repulsion energy = 40.074226895435075 + Bq nuclear interaction energy = 0.15312592856385274 + Nuclear repulsion energy = 40.074226895435075 + Bq nuclear interaction energy = 0.15312592856385274 + Time after variat. SCF: 9.1 + Time prior to 1st pass: 9.1 + Nuclear repulsion energy = 40.074226895435075 + Bq nuclear interaction energy = 0.15312592856385274 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 88 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7856134300 -1.55D+02 2.65D-03 5.91D-03 9.1 + Nuclear repulsion energy = 40.074226895435075 + Bq nuclear interaction energy = 0.15312592856385274 + d= 0,ls=0.0,diis 2 -114.7869709610 -1.36D-03 4.32D-04 1.52D-04 9.1 + Nuclear repulsion energy = 40.074226895435075 + Bq nuclear interaction energy = 0.15312592856385274 + d= 0,ls=0.0,diis 3 -114.7869675981 3.36D-06 2.31D-04 1.98D-04 9.2 + Nuclear repulsion energy = 40.074226895435075 + Bq nuclear interaction energy = 0.15312592856385274 + d= 0,ls=0.0,diis 4 -114.7869898455 -2.22D-05 5.48D-05 8.96D-06 9.2 + Nuclear repulsion energy = 40.074226895435075 + Bq nuclear interaction energy = 0.15312592856385274 + d= 0,ls=0.0,diis 5 -114.7869907120 -8.66D-07 1.89D-05 1.20D-06 9.2 + Nuclear repulsion energy = 40.074226895435075 + Bq nuclear interaction energy = 0.15312592856385274 + d= 0,ls=0.0,diis 6 -114.7869908228 -1.11D-07 2.93D-06 2.72D-08 9.3 + Nuclear repulsion energy = 40.074226895435075 + Bq nuclear interaction energy = 0.15312592856385274 - Total DFT energy = -114.786990853204 - One electron energy = -236.711685736993 - Coulomb energy = 96.199212085892 - Exchange-Corr. energy = -14.501875125379 - Nuclear repulsion energy = 40.227357923276 + Total DFT energy = -114.786990822803 + One electron energy = -236.711663685331 + Coulomb energy = 96.199192607655 + Exchange-Corr. energy = -14.501872569126 + Nuclear repulsion energy = 40.227352823999 - Numeric. integr. density = 18.000001018669 + Numeric. integr. density = 18.000001019339 - Total iterative time = 1.3s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.074233077338974 - Bq nuclear interaction energy = 0.15312484593693082 - Bq nuclear interaction energy = 0.15312484593693082 + Nuclear repulsion energy = 40.074226895435075 + Bq nuclear interaction energy = 0.15312592856385274 + Bq nuclear interaction energy = 0.15312592856385274 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.786990853 (-.301373E+06 kjoule/mol) - quantum energy adjusted -114.786990853 (-.301373E+06 kjoule/mol) - quantum energy internal -114.772885775 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.153124846 (0.402029E+03 kjoule/mol) - Bq-electron energy -0.167229924 (-.439062E+03 kjoule/mol) - classical energy 0.700762476 (0.183985E+04 kjoule/mol) - total qmmm energy -114.086228377 (-.299533E+06 kjoule/mol) + quantum energy -114.786990823 (-.301373E+06 kjoule/mol) + quantum energy adjusted -114.786990823 (-.301373E+06 kjoule/mol) + quantum energy internal -114.772885785 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.153125929 (0.402032E+03 kjoule/mol) + Bq-electron energy -0.167230967 (-.439065E+03 kjoule/mol) + classical energy 0.700762469 (0.183985E+04 kjoule/mol) + total qmmm energy -114.086228353 (-.299533E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: @@ -2363,12 +2517,12 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.97661570 1.63346016 -0.09713383 - 2 H 1.0000 1.93286538 1.06355677 -0.19057398 - 3 H 1.0000 0.84557213 2.13158865 -1.08412852 - 4 O 8.0000 1.14844713 2.55307806 0.95617815 - 5 H 1.0000 0.29909652 3.04216731 1.08765190 - 6 C -0.0249 -0.17142865 0.59828394 0.15088143 + 1 C 6.0000 0.97661017 1.63346426 -0.09712557 + 2 H 1.0000 1.93286236 1.06356651 -0.19057135 + 3 H 1.0000 0.84556819 2.13158518 -1.08412885 + 4 O 8.0000 1.14843498 2.55308600 0.95618293 + 5 H 1.0000 0.29907516 3.04216556 1.08764638 + 6 C -0.0249 -0.17142825 0.59828078 0.15088149 Atomic Mass ----------- @@ -2378,81 +2532,93 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.3063725547 + Effective nuclear repulsion energy (a.u.) 34.3063645629 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 34.2589820093 68.8763566924 12.9934057580 + 34.2586821285 68.8765319013 12.9935655295 Total number of active Bq charges 41 frozen_density,esp T T disabling frozen_density,esp due to active qm atoms 6 - C 0.976616 1.633460 -0.097134 17 - H 1.932865 1.063557 -0.190574 18 - H 0.845572 2.131589 -1.084129 19 - O 1.148447 2.553078 0.956178 20 - H 0.299097 3.042167 1.087652 21 - H_L 0.162652 0.899520 0.078709 15 + C 0.976610 1.633464 -0.097126 17 + H 1.932862 1.063567 -0.190571 18 + H 0.845568 2.131585 -1.084129 19 + O 1.148435 2.553086 0.956183 20 + H 0.299075 3.042166 1.087646 21 + H_L 0.162651 0.899519 0.078711 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.084563742061164 - Bq nuclear interaction energy = 0.15463815756662483 + Nuclear repulsion energy = 40.084555218263155 + Bq nuclear interaction energy = 0.15463923280032033 Caching 1-el integrals - Nuclear repulsion energy = 40.084563742061164 - Bq nuclear interaction energy = 0.15463815756662483 - Nuclear repulsion energy = 40.084563742061164 - Bq nuclear interaction energy = 0.15463815756662483 - Time after variat. SCF: 24.4 - Time prior to 1st pass: 24.4 - Nuclear repulsion energy = 40.084563742061164 - Bq nuclear interaction energy = 0.15463815756662483 - Nuclear repulsion energy = 40.084563742061164 - Bq nuclear interaction energy = 0.15463815756662483 - Nuclear repulsion energy = 40.084563742061164 - Bq nuclear interaction energy = 0.15463815756662483 - Nuclear repulsion energy = 40.084563742061164 - Bq nuclear interaction energy = 0.15463815756662483 - Nuclear repulsion energy = 40.084563742061164 - Bq nuclear interaction energy = 0.15463815756662483 - Nuclear repulsion energy = 40.084563742061164 - Bq nuclear interaction energy = 0.15463815756662483 + Nuclear repulsion energy = 40.084555218263155 + Bq nuclear interaction energy = 0.15463923280032033 + Nuclear repulsion energy = 40.084555218263155 + Bq nuclear interaction energy = 0.15463923280032033 + Time after variat. SCF: 9.5 + Time prior to 1st pass: 9.5 + Nuclear repulsion energy = 40.084555218263155 + Bq nuclear interaction energy = 0.15463923280032033 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 88 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7870485034 -1.55D+02 9.33D-04 7.44D-04 9.5 + Nuclear repulsion energy = 40.084555218263155 + Bq nuclear interaction energy = 0.15463923280032033 + d= 0,ls=0.0,diis 2 -114.7872191215 -1.71D-04 1.73D-04 2.32D-05 9.6 + Nuclear repulsion energy = 40.084555218263155 + Bq nuclear interaction energy = 0.15463923280032033 + d= 0,ls=0.0,diis 3 -114.7872184836 6.38D-07 9.35D-05 3.02D-05 9.6 + Nuclear repulsion energy = 40.084555218263155 + Bq nuclear interaction energy = 0.15463923280032033 + d= 0,ls=0.0,diis 4 -114.7872220782 -3.59D-06 1.69D-05 8.41D-07 9.6 + Nuclear repulsion energy = 40.084555218263155 + Bq nuclear interaction energy = 0.15463923280032033 + d= 0,ls=0.0,diis 5 -114.7872221676 -8.94D-08 5.57D-06 1.03D-07 9.7 + Nuclear repulsion energy = 40.084555218263155 + Bq nuclear interaction energy = 0.15463923280032033 - Total DFT energy = -114.787222300895 - One electron energy = -236.731538757664 - Coulomb energy = 96.205314810342 - Exchange-Corr. energy = -14.500200253200 - Nuclear repulsion energy = 40.239201899628 + Total DFT energy = -114.787222167603 + One electron energy = -236.731518153442 + Coulomb energy = 96.205300099841 + Exchange-Corr. energy = -14.500198565065 + Nuclear repulsion energy = 40.239194451063 - Numeric. integr. density = 18.000000782468 + Numeric. integr. density = 18.000000783929 - Total iterative time = 1.1s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.084563742061164 - Bq nuclear interaction energy = 0.15463815756662483 + Nuclear repulsion energy = 40.084555218263155 + Bq nuclear interaction energy = 0.15463923280032033 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 1.845536 3.086792 -0.183556 -0.013476 -0.006352 0.005299 - 2 H 3.652586 2.009831 -0.360133 0.008024 -0.001639 -0.000910 - 3 H 1.597900 4.028118 -2.048706 0.000764 0.000620 -0.000695 - 4 O 2.170250 4.824618 1.806915 0.009135 0.001039 -0.005669 - 5 H 0.565210 5.748863 2.055364 -0.009449 0.006108 0.002265 - 6 H_L 0.307368 1.699847 0.148738 0.018243 0.018058 -0.009324 + 1 C 1.845526 3.086800 -0.183541 -0.013476 -0.006353 0.005303 + 2 H 3.652580 2.009849 -0.360128 0.008023 -0.001639 -0.000911 + 3 H 1.597892 4.028112 -2.048706 0.000764 0.000620 -0.000698 + 4 O 2.170227 4.824633 1.806924 0.009137 0.001039 -0.005668 + 5 H 0.565170 5.748859 2.055354 -0.009450 0.006108 0.002264 + 6 H_L 0.307366 1.699845 0.148743 0.018243 0.018058 -0.009325 - Bq nuclear interaction energy = 0.15463815756662483 + Bq nuclear interaction energy = 0.15463923280032033 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -2465,19 +2631,19 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.787222301 (-.301374E+06 kjoule/mol) - quantum energy adjusted -114.787222301 (-.301374E+06 kjoule/mol) - quantum energy internal -114.772842685 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.154638158 (0.406002E+03 kjoule/mol) - Bq-electron energy -0.169017773 (-.443756E+03 kjoule/mol) - classical energy 0.700737551 (0.183979E+04 kjoule/mol) - total qmmm energy -114.086484750 (-.299534E+06 kjoule/mol) + quantum energy -114.787222168 (-.301374E+06 kjoule/mol) + quantum energy adjusted -114.787222168 (-.301374E+06 kjoule/mol) + quantum energy internal -114.772842668 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.154639233 (0.406005E+03 kjoule/mol) + Bq-electron energy -0.169018733 (-.443759E+03 kjoule/mol) + classical energy 0.700737511 (0.183979E+04 kjoule/mol) + total qmmm energy -114.086484656 (-.299534E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -114.08648475 -3.8D-03 0.03483 0.01032 0.08860 0.23212 26.4 +@ 1 -114.08648466 -3.8D-03 0.03483 0.01032 0.08859 0.23208 10.0 Total number of active Bq charges 41 @@ -2485,69 +2651,81 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 disabling frozen_density,esp due to active qm atoms 6 - C 0.991216 1.638528 -0.100424 17 - H 1.943494 1.070426 -0.198630 18 - H 0.854043 2.152082 -1.077247 19 - O 1.186335 2.544191 0.959818 20 - H 0.353387 3.039125 1.096741 21 - H_L 0.177559 0.907066 0.075090 15 + C 0.991213 1.638530 -0.100427 17 + H 1.943492 1.070427 -0.198629 18 + H 0.854041 2.152079 -1.077253 19 + O 1.186332 2.544198 0.959811 20 + H 0.353381 3.039124 1.096738 21 + H_L 0.177558 0.907066 0.075088 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.190277366274316 - Bq nuclear interaction energy = 0.15361452831759623 + Nuclear repulsion energy = 40.190270829498417 + Bq nuclear interaction energy = 0.15361324560108186 Caching 1-el integrals - Nuclear repulsion energy = 40.190277366274316 - Bq nuclear interaction energy = 0.15361452831759623 - Nuclear repulsion energy = 40.190277366274316 - Bq nuclear interaction energy = 0.15361452831759623 - Time after variat. SCF: 26.5 - Time prior to 1st pass: 26.5 - Nuclear repulsion energy = 40.190277366274316 - Bq nuclear interaction energy = 0.15361452831759623 - Nuclear repulsion energy = 40.190277366274316 - Bq nuclear interaction energy = 0.15361452831759623 - Nuclear repulsion energy = 40.190277366274316 - Bq nuclear interaction energy = 0.15361452831759623 - Nuclear repulsion energy = 40.190277366274316 - Bq nuclear interaction energy = 0.15361452831759623 - Nuclear repulsion energy = 40.190277366274316 - Bq nuclear interaction energy = 0.15361452831759623 - Nuclear repulsion energy = 40.190277366274316 - Bq nuclear interaction energy = 0.15361452831759623 + Nuclear repulsion energy = 40.190270829498417 + Bq nuclear interaction energy = 0.15361324560108186 + Nuclear repulsion energy = 40.190270829498417 + Bq nuclear interaction energy = 0.15361324560108186 + Time after variat. SCF: 10.1 + Time prior to 1st pass: 10.1 + Nuclear repulsion energy = 40.190270829498417 + Bq nuclear interaction energy = 0.15361324560108186 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 18 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7874484356 -1.55D+02 1.01D-03 9.59D-04 10.1 + Nuclear repulsion energy = 40.190270829498417 + Bq nuclear interaction energy = 0.15361324560108186 + d= 0,ls=0.0,diis 2 -114.7876329528 -1.85D-04 4.66D-04 1.54D-04 10.2 + Nuclear repulsion energy = 40.190270829498417 + Bq nuclear interaction energy = 0.15361324560108186 + d= 0,ls=0.0,diis 3 -114.7876249885 7.96D-06 2.44D-04 2.53D-04 10.2 + Nuclear repulsion energy = 40.190270829498417 + Bq nuclear interaction energy = 0.15361324560108186 + d= 0,ls=0.0,diis 4 -114.7876486343 -2.36D-05 2.71D-05 2.57D-06 10.2 + Nuclear repulsion energy = 40.190270829498417 + Bq nuclear interaction energy = 0.15361324560108186 + d= 0,ls=0.0,diis 5 -114.7876488987 -2.64D-07 7.75D-06 2.11D-07 10.3 + Nuclear repulsion energy = 40.190270829498417 + Bq nuclear interaction energy = 0.15361324560108186 - Total DFT energy = -114.787649046531 - One electron energy = -236.929430101589 - Coulomb energy = 96.306034740756 - Exchange-Corr. energy = -14.508145580290 - Nuclear repulsion energy = 40.343891894592 + Total DFT energy = -114.787648898672 + One electron energy = -236.929414826843 + Coulomb energy = 96.306027282519 + Exchange-Corr. energy = -14.508145429448 + Nuclear repulsion energy = 40.343884075099 - Numeric. integr. density = 18.000000116862 + Numeric. integr. density = 18.000000117041 - Total iterative time = 1.1s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.190277366274316 - Bq nuclear interaction energy = 0.15361452831759623 - Bq nuclear interaction energy = 0.15361452831759623 + Nuclear repulsion energy = 40.190270829498417 + Bq nuclear interaction energy = 0.15361324560108186 + Bq nuclear interaction energy = 0.15361324560108186 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.787649047 (-.301375E+06 kjoule/mol) - quantum energy adjusted -114.787649047 (-.301375E+06 kjoule/mol) - quantum energy internal -114.773020252 (-.301337E+06 kjoule/mol) - Bq-nuclear energy 0.153614528 (0.403315E+03 kjoule/mol) - Bq-electron energy -0.168243323 (-.441723E+03 kjoule/mol) - classical energy 0.699825487 (0.183739E+04 kjoule/mol) - total qmmm energy -114.087823559 (-.299538E+06 kjoule/mol) + quantum energy -114.787648899 (-.301375E+06 kjoule/mol) + quantum energy adjusted -114.787648899 (-.301375E+06 kjoule/mol) + quantum energy internal -114.773020220 (-.301337E+06 kjoule/mol) + Bq-nuclear energy 0.153613246 (0.403312E+03 kjoule/mol) + Bq-electron energy -0.168241925 (-.441719E+03 kjoule/mol) + classical energy 0.699825399 (0.183739E+04 kjoule/mol) + total qmmm energy -114.087823499 (-.299538E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: - step= 1.00 grad=-1.7D-03 hess= 3.6D-04 energy= -114.087824 mode=downhill + step= 1.00 grad=-1.7D-03 hess= 3.6D-04 energy= -114.087823 mode=downhill new step= 2.34 predicted energy= -114.088478 -------- @@ -2562,12 +2740,12 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.01081741 1.64533239 -0.10484073 - 2 H 1.0000 1.95776275 1.07964731 -0.20944534 - 3 H 1.0000 0.86541395 2.17959524 -1.06800975 - 4 O 8.0000 1.23719898 2.53226017 0.96470370 - 5 H 1.0000 0.42627196 3.03504032 1.10894245 - 6 C -0.0249 -0.13621444 0.61834093 0.14208705 + 1 C 6.0000 1.01081087 1.64532800 -0.10485785 + 2 H 1.0000 1.95775823 1.07963474 -0.20944316 + 3 H 1.0000 0.86541187 2.17958223 -1.06802498 + 4 O 8.0000 1.23719095 2.53226931 0.96467930 + 5 H 1.0000 0.42626132 3.03504159 1.10894002 + 6 C -0.0249 -0.13622456 0.61834150 0.14208740 Atomic Mass ----------- @@ -2577,83 +2755,96 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.5273646224 + Effective nuclear repulsion energy (a.u.) 34.5273174412 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 36.3117211888 68.8029614592 13.0703551742 + 36.3114935372 68.8030039331 13.0697629815 Total number of active Bq charges 41 frozen_density,esp T T disabling frozen_density,esp due to active qm atoms 6 - C 1.010817 1.645332 -0.104841 17 - H 1.957763 1.079647 -0.209445 18 - H 0.865414 2.179595 -1.068010 19 - O 1.237199 2.532260 0.964704 20 - H 0.426272 3.035040 1.108942 21 - H_L 0.197572 0.917195 0.070231 15 + C 1.010811 1.645328 -0.104858 17 + H 1.957758 1.079635 -0.209443 18 + H 0.865412 2.179582 -1.068025 19 + O 1.237191 2.532269 0.964679 20 + H 0.426261 3.035042 1.108940 21 + H_L 0.197563 0.917195 0.070226 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.316005797653723 - Bq nuclear interaction energy = 0.15242818744703307 + Nuclear repulsion energy = 40.315953975319871 + Bq nuclear interaction energy = 0.15242392745690508 Caching 1-el integrals - Nuclear repulsion energy = 40.316005797653723 - Bq nuclear interaction energy = 0.15242818744703307 - Nuclear repulsion energy = 40.316005797653723 - Bq nuclear interaction energy = 0.15242818744703307 - Time after variat. SCF: 27.6 - Time prior to 1st pass: 27.6 - Nuclear repulsion energy = 40.316005797653723 - Bq nuclear interaction energy = 0.15242818744703307 - Nuclear repulsion energy = 40.316005797653723 - Bq nuclear interaction energy = 0.15242818744703307 - Nuclear repulsion energy = 40.316005797653723 - Bq nuclear interaction energy = 0.15242818744703307 - Nuclear repulsion energy = 40.316005797653723 - Bq nuclear interaction energy = 0.15242818744703307 - Nuclear repulsion energy = 40.316005797653723 - Bq nuclear interaction energy = 0.15242818744703307 - Nuclear repulsion energy = 40.316005797653723 - Bq nuclear interaction energy = 0.15242818744703307 - Nuclear repulsion energy = 40.316005797653723 - Bq nuclear interaction energy = 0.15242818744703307 + Nuclear repulsion energy = 40.315953975319871 + Bq nuclear interaction energy = 0.15242392745690508 + Nuclear repulsion energy = 40.315953975319871 + Bq nuclear interaction energy = 0.15242392745690508 + Time after variat. SCF: 10.5 + Time prior to 1st pass: 10.5 + Nuclear repulsion energy = 40.315953975319871 + Bq nuclear interaction energy = 0.15242392745690508 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 18 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7873736907 -1.55D+02 1.36D-03 1.75D-03 10.5 + Nuclear repulsion energy = 40.315953975319871 + Bq nuclear interaction energy = 0.15242392745690508 + d= 0,ls=0.0,diis 2 -114.7877101408 -3.36D-04 6.07D-04 2.55D-04 10.6 + Nuclear repulsion energy = 40.315953975319871 + Bq nuclear interaction energy = 0.15242392745690508 + d= 0,ls=0.0,diis 3 -114.7876957511 1.44D-05 3.18D-04 4.34D-04 10.6 + Nuclear repulsion energy = 40.315953975319871 + Bq nuclear interaction energy = 0.15242392745690508 + d= 0,ls=0.0,diis 4 -114.7877360536 -4.03D-05 3.52D-05 4.20D-06 10.6 + Nuclear repulsion energy = 40.315953975319871 + Bq nuclear interaction energy = 0.15242392745690508 + d= 0,ls=0.0,diis 5 -114.7877364854 -4.32D-07 1.03D-05 3.73D-07 10.7 + Nuclear repulsion energy = 40.315953975319871 + Bq nuclear interaction energy = 0.15242392745690508 + d= 0,ls=0.0,diis 6 -114.7877365266 -4.12D-08 1.80D-06 7.30D-09 10.7 + Nuclear repulsion energy = 40.315953975319871 + Bq nuclear interaction energy = 0.15242392745690508 - Total DFT energy = -114.787736830852 - One electron energy = -237.161485790905 - Coulomb energy = 96.423289749965 - Exchange-Corr. energy = -14.517974775012 - Nuclear repulsion energy = 40.468433985101 + Total DFT energy = -114.787736526592 + One electron energy = -237.161389189126 + Coulomb energy = 96.423247837056 + Exchange-Corr. energy = -14.517973077299 + Nuclear repulsion energy = 40.468377902777 - Numeric. integr. density = 17.999997829101 + Numeric. integr. density = 17.999997828576 - Total iterative time = 1.3s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.316005797653723 - Bq nuclear interaction energy = 0.15242818744703307 + Nuclear repulsion energy = 40.315953975319871 + Bq nuclear interaction energy = 0.15242392745690508 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 1.910168 3.109227 -0.198120 -0.016749 -0.009144 0.003372 - 2 H 3.699635 2.040238 -0.395794 0.004847 0.002729 0.003473 - 3 H 1.635395 4.118838 -2.018246 0.000452 0.001382 0.000816 - 4 O 2.337967 4.785278 1.823026 -0.004759 0.010193 -0.004449 - 5 H 0.805537 5.735395 2.095597 0.009122 -0.006409 -0.001937 - 6 H_L 0.373357 1.733248 0.132717 0.021073 0.019044 -0.010116 + 1 C 1.910156 3.109219 -0.198153 -0.016750 -0.009143 0.003366 + 2 H 3.699627 2.040214 -0.395790 0.004849 0.002728 0.003473 + 3 H 1.635391 4.118813 -2.018275 0.000452 0.001381 0.000819 + 4 O 2.337952 4.785295 1.822980 -0.004759 0.010193 -0.004450 + 5 H 0.805517 5.735397 2.095593 0.009121 -0.006407 -0.001935 + 6 H_L 0.373339 1.733246 0.132709 0.021073 0.019044 -0.010116 - Bq nuclear interaction energy = 0.15242818744703307 + Bq nuclear interaction energy = 0.15242392745690508 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -2666,19 +2857,19 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.787736831 (-.301375E+06 kjoule/mol) - quantum energy adjusted -114.787736831 (-.301375E+06 kjoule/mol) - quantum energy internal -114.772797710 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.152428187 (0.400200E+03 kjoule/mol) - Bq-electron energy -0.167367309 (-.439423E+03 kjoule/mol) - classical energy 0.699258802 (0.183590E+04 kjoule/mol) - total qmmm energy -114.088478029 (-.299539E+06 kjoule/mol) + quantum energy -114.787736527 (-.301375E+06 kjoule/mol) + quantum energy adjusted -114.787736527 (-.301375E+06 kjoule/mol) + quantum energy internal -114.772797651 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.152423927 (0.400189E+03 kjoule/mol) + Bq-electron energy -0.167362803 (-.439411E+03 kjoule/mol) + classical energy 0.699258799 (0.183590E+04 kjoule/mol) + total qmmm energy -114.088477727 (-.299539E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -114.08847803 -2.0D-03 0.00911 0.00469 0.08010 0.24033 29.8 +@ 2 -114.08847773 -2.0D-03 0.00911 0.00469 0.08010 0.24035 11.0 Restricting large step in mode 1 eval= 4.6D-03 step= 3.9D-01 new= 3.0D-01 @@ -2687,67 +2878,80 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 disabling frozen_density,esp due to active qm atoms 6 - C 1.047743 1.629657 -0.090962 17 - H 1.976589 1.043542 -0.241765 18 - H 0.893443 2.201697 -1.041449 19 - O 1.312845 2.468770 1.012893 20 - H 0.513412 3.040517 1.121469 21 - H_L 0.220021 0.915257 0.073007 15 + C 1.047741 1.629657 -0.090967 17 + H 1.976588 1.043544 -0.241762 18 + H 0.893439 2.201694 -1.041454 19 + O 1.312838 2.468781 1.012880 20 + H 0.513403 3.040515 1.121467 21 + H_L 0.220019 0.915257 0.073005 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.107163117697390 - Bq nuclear interaction energy = 0.16138944301779173 + Nuclear repulsion energy = 40.107196621496371 + Bq nuclear interaction energy = 0.16138666342875346 Caching 1-el integrals - Nuclear repulsion energy = 40.107163117697390 - Bq nuclear interaction energy = 0.16138944301779173 - Nuclear repulsion energy = 40.107163117697390 - Bq nuclear interaction energy = 0.16138944301779173 - Time after variat. SCF: 29.8 - Time prior to 1st pass: 29.8 - Nuclear repulsion energy = 40.107163117697390 - Bq nuclear interaction energy = 0.16138944301779173 - Nuclear repulsion energy = 40.107163117697390 - Bq nuclear interaction energy = 0.16138944301779173 - Nuclear repulsion energy = 40.107163117697390 - Bq nuclear interaction energy = 0.16138944301779173 - Nuclear repulsion energy = 40.107163117697390 - Bq nuclear interaction energy = 0.16138944301779173 - Nuclear repulsion energy = 40.107163117697390 - Bq nuclear interaction energy = 0.16138944301779173 - Nuclear repulsion energy = 40.107163117697390 - Bq nuclear interaction energy = 0.16138944301779173 - Nuclear repulsion energy = 40.107163117697390 - Bq nuclear interaction energy = 0.16138944301779173 + Nuclear repulsion energy = 40.107196621496371 + Bq nuclear interaction energy = 0.16138666342875346 + Nuclear repulsion energy = 40.107196621496371 + Bq nuclear interaction energy = 0.16138666342875346 + Time after variat. SCF: 11.1 + Time prior to 1st pass: 11.1 + Nuclear repulsion energy = 40.107196621496371 + Bq nuclear interaction energy = 0.16138666342875346 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 88 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7868829972 -1.55D+02 3.42D-03 8.93D-03 11.1 + Nuclear repulsion energy = 40.107196621496371 + Bq nuclear interaction energy = 0.16138666342875346 + d= 0,ls=0.0,diis 2 -114.7887002942 -1.82D-03 1.27D-03 1.37D-03 11.2 + Nuclear repulsion energy = 40.107196621496371 + Bq nuclear interaction energy = 0.16138666342875346 + d= 0,ls=0.0,diis 3 -114.7886012100 9.91D-05 7.35D-04 2.56D-03 11.2 + Nuclear repulsion energy = 40.107196621496371 + Bq nuclear interaction energy = 0.16138666342875346 + d= 0,ls=0.0,diis 4 -114.7888307229 -2.30D-04 7.59D-05 1.23D-05 11.2 + Nuclear repulsion energy = 40.107196621496371 + Bq nuclear interaction energy = 0.16138666342875346 + d= 0,ls=0.0,diis 5 -114.7888317692 -1.05D-06 2.85D-05 3.15D-06 11.3 + Nuclear repulsion energy = 40.107196621496371 + Bq nuclear interaction energy = 0.16138666342875346 + d= 0,ls=0.0,diis 6 -114.7888321489 -3.80D-07 2.85D-06 1.87D-08 11.3 + Nuclear repulsion energy = 40.107196621496371 + Bq nuclear interaction energy = 0.16138666342875346 - Total DFT energy = -114.788832188721 - One electron energy = -236.782755361080 - Coulomb energy = 96.227725196818 - Exchange-Corr. energy = -14.502354585174 - Nuclear repulsion energy = 40.268552560715 + Total DFT energy = -114.788832148947 + One electron energy = -236.782816543828 + Coulomb energy = 96.227758619361 + Exchange-Corr. energy = -14.502357509405 + Nuclear repulsion energy = 40.268583284925 - Numeric. integr. density = 17.999997138546 + Numeric. integr. density = 17.999997139205 - Total iterative time = 1.4s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.107163117697390 - Bq nuclear interaction energy = 0.16138944301779173 - Bq nuclear interaction energy = 0.16138944301779173 + Nuclear repulsion energy = 40.107196621496371 + Bq nuclear interaction energy = 0.16138666342875346 + Bq nuclear interaction energy = 0.16138666342875346 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.788832189 (-.301378E+06 kjoule/mol) - quantum energy adjusted -114.788832189 (-.301378E+06 kjoule/mol) - quantum energy internal -114.772757338 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.161389443 (0.423728E+03 kjoule/mol) - Bq-electron energy -0.177464294 (-.465932E+03 kjoule/mol) - classical energy 0.700107098 (0.183813E+04 kjoule/mol) - total qmmm energy -114.088725091 (-.299540E+06 kjoule/mol) + quantum energy -114.788832149 (-.301378E+06 kjoule/mol) + quantum energy adjusted -114.788832149 (-.301378E+06 kjoule/mol) + quantum energy internal -114.772757494 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.161386663 (0.423721E+03 kjoule/mol) + Bq-electron energy -0.177461318 (-.465925E+03 kjoule/mol) + classical energy 0.700106927 (0.183813E+04 kjoule/mol) + total qmmm energy -114.088725222 (-.299540E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: @@ -2766,12 +2970,12 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.03436106 1.63533791 -0.09599160 - 2 H 1.0000 1.96976621 1.05662704 -0.23005227 - 3 H 1.0000 0.88328487 2.19368727 -1.05107463 - 4 O 8.0000 1.28542996 2.49177957 0.99542844 - 5 H 1.0000 0.48183134 3.03853222 1.11692911 - 6 C -0.0249 -0.12568993 0.62069944 0.14095109 + 1 C 6.0000 1.03436574 1.63533282 -0.09599809 + 2 H 1.0000 1.96976808 1.05661527 -0.23005706 + 3 H 1.0000 0.88328850 2.19368596 -1.05107760 + 4 O 8.0000 1.28544023 2.49177463 0.99542295 + 5 H 1.0000 0.48184212 3.03853250 1.11693011 + 6 C -0.0249 -0.12569077 0.62070067 0.14095097 Atomic Mass ----------- @@ -2781,83 +2985,96 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.4059963644 + Effective nuclear repulsion energy (a.u.) 34.4059507249 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 37.4687652533 68.0672784083 13.6433878254 + 37.4690044575 68.0671218431 13.6432185761 Total number of active Bq charges 41 frozen_density,esp T T disabling frozen_density,esp due to active qm atoms 6 - C 1.034361 1.635338 -0.095992 17 - H 1.969766 1.056627 -0.230052 18 - H 0.883285 2.193687 -1.051075 19 - O 1.285430 2.491780 0.995428 20 - H 0.481831 3.038532 1.116929 21 - H_L 0.211885 0.915959 0.072001 15 + C 1.034366 1.635333 -0.095998 17 + H 1.969768 1.056615 -0.230057 18 + H 0.883289 2.193686 -1.051078 19 + O 1.285440 2.491775 0.995423 20 + H 0.481842 3.038532 1.116930 21 + H_L 0.211886 0.915959 0.071999 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.193446925170342 - Bq nuclear interaction energy = 0.15799541839834674 + Nuclear repulsion energy = 40.193398834590170 + Bq nuclear interaction energy = 0.15799419634555439 Caching 1-el integrals - Nuclear repulsion energy = 40.193446925170342 - Bq nuclear interaction energy = 0.15799541839834674 - Nuclear repulsion energy = 40.193446925170342 - Bq nuclear interaction energy = 0.15799541839834674 - Time after variat. SCF: 31.2 - Time prior to 1st pass: 31.2 - Nuclear repulsion energy = 40.193446925170342 - Bq nuclear interaction energy = 0.15799541839834674 - Nuclear repulsion energy = 40.193446925170342 - Bq nuclear interaction energy = 0.15799541839834674 - Nuclear repulsion energy = 40.193446925170342 - Bq nuclear interaction energy = 0.15799541839834674 - Nuclear repulsion energy = 40.193446925170342 - Bq nuclear interaction energy = 0.15799541839834674 - Nuclear repulsion energy = 40.193446925170342 - Bq nuclear interaction energy = 0.15799541839834674 - Nuclear repulsion energy = 40.193446925170342 - Bq nuclear interaction energy = 0.15799541839834674 - Nuclear repulsion energy = 40.193446925170342 - Bq nuclear interaction energy = 0.15799541839834674 + Nuclear repulsion energy = 40.193398834590170 + Bq nuclear interaction energy = 0.15799419634555439 + Nuclear repulsion energy = 40.193398834590170 + Bq nuclear interaction energy = 0.15799419634555439 + Time after variat. SCF: 11.5 + Time prior to 1st pass: 11.5 + Nuclear repulsion energy = 40.193398834590170 + Bq nuclear interaction energy = 0.15799419634555439 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 18 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7883437228 -1.55D+02 1.23D-03 1.16D-03 11.6 + Nuclear repulsion energy = 40.193398834590170 + Bq nuclear interaction energy = 0.15799419634555439 + d= 0,ls=0.0,diis 2 -114.7885847418 -2.41D-04 4.20D-04 1.42D-04 11.6 + Nuclear repulsion energy = 40.193398834590170 + Bq nuclear interaction energy = 0.15799419634555439 + d= 0,ls=0.0,diis 3 -114.7885737749 1.10D-05 2.49D-04 2.76D-04 11.7 + Nuclear repulsion energy = 40.193398834590170 + Bq nuclear interaction energy = 0.15799419634555439 + d= 0,ls=0.0,diis 4 -114.7885985158 -2.47D-05 2.77D-05 1.87D-06 11.7 + Nuclear repulsion energy = 40.193398834590170 + Bq nuclear interaction energy = 0.15799419634555439 + d= 0,ls=0.0,diis 5 -114.7885986689 -1.53D-07 1.05D-05 4.34D-07 11.7 + Nuclear repulsion energy = 40.193398834590170 + Bq nuclear interaction energy = 0.15799419634555439 + d= 0,ls=0.0,diis 6 -114.7885987209 -5.20D-08 1.06D-06 2.68D-09 11.8 + Nuclear repulsion energy = 40.193398834590170 + Bq nuclear interaction energy = 0.15799419634555439 - Total DFT energy = -114.788598675949 - One electron energy = -236.940097912879 - Coulomb energy = 96.308660472119 - Exchange-Corr. energy = -14.508603578757 - Nuclear repulsion energy = 40.351442343569 + Total DFT energy = -114.788598720950 + One electron energy = -236.940009592943 + Coulomb energy = 96.308618924614 + Exchange-Corr. energy = -14.508601083556 + Nuclear repulsion energy = 40.351393030936 - Numeric. integr. density = 17.999996675452 + Numeric. integr. density = 17.999996675159 - Total iterative time = 1.3s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.193446925170342 - Bq nuclear interaction energy = 0.15799541839834674 + Nuclear repulsion energy = 40.193398834590170 + Bq nuclear interaction energy = 0.15799419634555439 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 1.954659 3.090341 -0.181398 -0.016742 -0.009417 0.005910 - 2 H 3.722318 1.996736 -0.434736 0.004732 0.002409 0.002862 - 3 H 1.669166 4.145468 -1.986243 -0.000174 0.002329 -0.002452 - 4 O 2.429110 4.708781 1.881087 0.007612 0.003213 -0.003877 - 5 H 0.910529 5.741993 2.110690 -0.002645 0.000355 -0.001082 - 6 H_L 0.400404 1.730912 0.136062 0.021464 0.018763 -0.009864 + 1 C 1.954668 3.090331 -0.181410 -0.016742 -0.009417 0.005908 + 2 H 3.722322 1.996713 -0.434745 0.004733 0.002408 0.002862 + 3 H 1.669173 4.145465 -1.986249 -0.000174 0.002329 -0.002451 + 4 O 2.429130 4.708771 1.881077 0.007614 0.003212 -0.003877 + 5 H 0.910550 5.741994 2.110692 -0.002647 0.000357 -0.001081 + 6 H_L 0.400406 1.730911 0.136058 0.021464 0.018763 -0.009864 - Bq nuclear interaction energy = 0.15799541839834674 + Bq nuclear interaction energy = 0.15799419634555439 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -2870,19 +3087,19 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.788598676 (-.301377E+06 kjoule/mol) - quantum energy adjusted -114.788598676 (-.301377E+06 kjoule/mol) - quantum energy internal -114.772933236 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.157995418 (0.414817E+03 kjoule/mol) - Bq-electron energy -0.173660858 (-.455947E+03 kjoule/mol) - classical energy 0.699738406 (0.183716E+04 kjoule/mol) - total qmmm energy -114.088860270 (-.299540E+06 kjoule/mol) + quantum energy -114.788598721 (-.301377E+06 kjoule/mol) + quantum energy adjusted -114.788598721 (-.301377E+06 kjoule/mol) + quantum energy internal -114.772933230 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.157994196 (0.414814E+03 kjoule/mol) + Bq-electron energy -0.173659688 (-.455944E+03 kjoule/mol) + classical energy 0.699738463 (0.183716E+04 kjoule/mol) + total qmmm energy -114.088860258 (-.299540E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -114.08886027 -3.8D-04 0.00356 0.00190 0.04634 0.10499 33.4 +@ 3 -114.08886026 -3.8D-04 0.00356 0.00190 0.04636 0.10503 12.0 Total number of active Bq charges 41 @@ -2890,65 +3107,77 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 disabling frozen_density,esp due to active qm atoms 6 - C 1.039345 1.633764 -0.092157 17 - H 1.970373 1.052127 -0.241099 18 - H 0.889053 2.193495 -1.046874 19 - O 1.291293 2.485741 0.999588 20 - H 0.494181 3.037594 1.124146 21 - H_L 0.214947 0.916031 0.072678 15 + C 1.039343 1.633766 -0.092154 17 + H 1.970372 1.052132 -0.241099 18 + H 0.889051 2.193495 -1.046874 19 + O 1.291286 2.485748 0.999588 20 + H 0.494171 3.037592 1.124144 21 + H_L 0.214947 0.916031 0.072679 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.228187978029403 - Bq nuclear interaction energy = 0.15850095940179532 + Nuclear repulsion energy = 40.228214073125685 + Bq nuclear interaction energy = 0.15850057991478278 Caching 1-el integrals - Nuclear repulsion energy = 40.228187978029403 - Bq nuclear interaction energy = 0.15850095940179532 - Nuclear repulsion energy = 40.228187978029403 - Bq nuclear interaction energy = 0.15850095940179532 - Time after variat. SCF: 33.4 - Time prior to 1st pass: 33.4 - Nuclear repulsion energy = 40.228187978029403 - Bq nuclear interaction energy = 0.15850095940179532 - Nuclear repulsion energy = 40.228187978029403 - Bq nuclear interaction energy = 0.15850095940179532 - Nuclear repulsion energy = 40.228187978029403 - Bq nuclear interaction energy = 0.15850095940179532 - Nuclear repulsion energy = 40.228187978029403 - Bq nuclear interaction energy = 0.15850095940179532 - Nuclear repulsion energy = 40.228187978029403 - Bq nuclear interaction energy = 0.15850095940179532 - Nuclear repulsion energy = 40.228187978029403 - Bq nuclear interaction energy = 0.15850095940179532 + Nuclear repulsion energy = 40.228214073125685 + Bq nuclear interaction energy = 0.15850057991478278 + Nuclear repulsion energy = 40.228214073125685 + Bq nuclear interaction energy = 0.15850057991478278 + Time after variat. SCF: 12.2 + Time prior to 1st pass: 12.2 + Nuclear repulsion energy = 40.228214073125685 + Bq nuclear interaction energy = 0.15850057991478278 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 88 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7887757588 -1.55D+02 4.11D-04 1.21D-04 12.2 + Nuclear repulsion energy = 40.228214073125685 + Bq nuclear interaction energy = 0.15850057991478278 + d= 0,ls=0.0,diis 2 -114.7887988592 -2.31D-05 1.33D-04 2.11D-05 12.2 + Nuclear repulsion energy = 40.228214073125685 + Bq nuclear interaction energy = 0.15850057991478278 + d= 0,ls=0.0,diis 3 -114.7887981550 7.04D-07 7.96D-05 2.99D-05 12.3 + Nuclear repulsion energy = 40.228214073125685 + Bq nuclear interaction energy = 0.15850057991478278 + d= 0,ls=0.0,diis 4 -114.7888007489 -2.59D-06 1.01D-05 3.01D-07 12.3 + Nuclear repulsion energy = 40.228214073125685 + Bq nuclear interaction energy = 0.15850057991478278 + d= 0,ls=0.0,diis 5 -114.7888007828 -3.40D-08 1.37D-06 2.52D-09 12.3 + Nuclear repulsion energy = 40.228214073125685 + Bq nuclear interaction energy = 0.15850057991478278 - Total DFT energy = -114.788800846665 - One electron energy = -237.006514387743 - Coulomb energy = 96.341482658591 - Exchange-Corr. energy = -14.510458054944 - Nuclear repulsion energy = 40.386688937431 + Total DFT energy = -114.788800782822 + One electron energy = -237.006561981800 + Coulomb energy = 96.341506147200 + Exchange-Corr. energy = -14.510459601263 + Nuclear repulsion energy = 40.386714653040 - Numeric. integr. density = 17.999996909823 + Numeric. integr. density = 17.999996909399 - Total iterative time = 1.1s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.228187978029403 - Bq nuclear interaction energy = 0.15850095940179532 - Bq nuclear interaction energy = 0.15850095940179532 + Nuclear repulsion energy = 40.228214073125685 + Bq nuclear interaction energy = 0.15850057991478278 + Bq nuclear interaction energy = 0.15850057991478278 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.788800847 (-.301378E+06 kjoule/mol) - quantum energy adjusted -114.788800847 (-.301378E+06 kjoule/mol) - quantum energy internal -114.772974055 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.158500959 (0.416144E+03 kjoule/mol) - Bq-electron energy -0.174327751 (-.457698E+03 kjoule/mol) - classical energy 0.699865132 (0.183750E+04 kjoule/mol) - total qmmm energy -114.088935715 (-.299540E+06 kjoule/mol) + quantum energy -114.788800783 (-.301378E+06 kjoule/mol) + quantum energy adjusted -114.788800783 (-.301378E+06 kjoule/mol) + quantum energy internal -114.772974064 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.158500580 (0.416143E+03 kjoule/mol) + Bq-electron energy -0.174327299 (-.457696E+03 kjoule/mol) + classical energy 0.699865074 (0.183750E+04 kjoule/mol) + total qmmm energy -114.088935709 (-.299540E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: @@ -2967,12 +3196,12 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.04187561 1.63296457 -0.09021012 - 2 H 1.0000 1.97068171 1.04984231 -0.24670848 - 3 H 1.0000 0.89198144 2.19339732 -1.04474097 - 4 O 8.0000 1.29426926 2.48267558 1.00170027 - 5 H 1.0000 0.50045182 3.03711782 1.12781024 - 6 C -0.0249 -0.12226221 0.62182665 0.14001867 + 1 C 6.0000 1.04186472 1.63297210 -0.09020714 + 2 H 1.0000 1.97067811 1.04986155 -0.24669151 + 3 H 1.0000 0.89196925 2.19339791 -1.04474432 + 4 O 8.0000 1.29424675 2.48269497 1.00169706 + 5 H 1.0000 0.50041627 3.03711575 1.12779849 + 6 C -0.0249 -0.12226362 0.62182441 0.14002022 Atomic Mass ----------- @@ -2982,79 +3211,90 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.4551313493 + Effective nuclear repulsion energy (a.u.) 34.4551540351 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 37.7407892116 67.8866411443 13.8048561180 + 37.7402284440 67.8870534431 13.8048447820 Total number of active Bq charges 41 frozen_density,esp T T disabling frozen_density,esp due to active qm atoms 6 - C 1.041876 1.632965 -0.090210 17 - H 1.970682 1.049842 -0.246708 18 - H 0.891981 2.193397 -1.044741 19 - O 1.294269 2.482676 1.001700 20 - H 0.500452 3.037118 1.127810 21 - H_L 0.216502 0.916068 0.073022 15 + C 1.041865 1.632972 -0.090207 17 + H 1.970678 1.049862 -0.246692 18 + H 0.891969 2.193398 -1.044744 19 + O 1.294247 2.482695 1.001697 20 + H 0.500416 3.037116 1.127798 21 + H_L 0.216498 0.916068 0.073024 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.245389908343007 - Bq nuclear interaction energy = 0.15876456439018685 + Nuclear repulsion energy = 40.245413390798497 + Bq nuclear interaction energy = 0.15876396051321409 Caching 1-el integrals - Nuclear repulsion energy = 40.245389908343007 - Bq nuclear interaction energy = 0.15876456439018685 - Nuclear repulsion energy = 40.245389908343007 - Bq nuclear interaction energy = 0.15876456439018685 - Time after variat. SCF: 34.6 - Time prior to 1st pass: 34.6 - Nuclear repulsion energy = 40.245389908343007 - Bq nuclear interaction energy = 0.15876456439018685 - Nuclear repulsion energy = 40.245389908343007 - Bq nuclear interaction energy = 0.15876456439018685 - Nuclear repulsion energy = 40.245389908343007 - Bq nuclear interaction energy = 0.15876456439018685 - Nuclear repulsion energy = 40.245389908343007 - Bq nuclear interaction energy = 0.15876456439018685 - Nuclear repulsion energy = 40.245389908343007 - Bq nuclear interaction energy = 0.15876456439018685 + Nuclear repulsion energy = 40.245413390798497 + Bq nuclear interaction energy = 0.15876396051321409 + Nuclear repulsion energy = 40.245413390798497 + Bq nuclear interaction energy = 0.15876396051321409 + Time after variat. SCF: 12.6 + Time prior to 1st pass: 12.6 + Nuclear repulsion energy = 40.245413390798497 + Bq nuclear interaction energy = 0.15876396051321409 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 18 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7888745060 -1.55D+02 2.08D-04 3.11D-05 12.6 + Nuclear repulsion energy = 40.245413390798497 + Bq nuclear interaction energy = 0.15876396051321409 + d= 0,ls=0.0,diis 2 -114.7888804340 -5.93D-06 6.68D-05 5.37D-06 12.7 + Nuclear repulsion energy = 40.245413390798497 + Bq nuclear interaction energy = 0.15876396051321409 + d= 0,ls=0.0,diis 3 -114.7888802539 1.80D-07 4.01D-05 7.61D-06 12.7 + Nuclear repulsion energy = 40.245413390798497 + Bq nuclear interaction energy = 0.15876396051321409 + d= 0,ls=0.0,diis 4 -114.7888809154 -6.61D-07 5.11D-06 7.58D-08 12.7 + Nuclear repulsion energy = 40.245413390798497 + Bq nuclear interaction energy = 0.15876396051321409 - Total DFT energy = -114.788881241630 - One electron energy = -237.039493851272 - Coulomb energy = 96.357822735210 - Exchange-Corr. energy = -14.511364598301 - Nuclear repulsion energy = 40.404154472733 + Total DFT energy = -114.788880915356 + One electron energy = -237.039530779795 + Coulomb energy = 96.357838377866 + Exchange-Corr. energy = -14.511365864738 + Nuclear repulsion energy = 40.404177351312 - Numeric. integr. density = 17.999997040564 + Numeric. integr. density = 17.999997039858 - Total iterative time = 0.9s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.245389908343007 - Bq nuclear interaction energy = 0.15876456439018685 + Nuclear repulsion energy = 40.245413390798497 + Bq nuclear interaction energy = 0.15876396051321409 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 1.968859 3.085856 -0.170472 -0.014896 -0.008969 0.009191 - 2 H 3.724048 1.983914 -0.466211 0.003934 0.002170 0.000760 - 3 H 1.685601 4.144920 -1.974274 0.000513 0.001762 -0.002727 - 4 O 2.445814 4.691577 1.892939 0.003403 0.004367 -0.005017 - 5 H 0.945717 5.739320 2.131252 -0.000160 -0.000582 -0.000668 - 6 H_L 0.409129 1.731117 0.137992 0.021632 0.018890 -0.009862 + 1 C 1.968839 3.085870 -0.170467 -0.014897 -0.008971 0.009192 + 2 H 3.724042 1.983951 -0.466179 0.003934 0.002171 0.000761 + 3 H 1.685577 4.144921 -1.974280 0.000512 0.001762 -0.002728 + 4 O 2.445772 4.691613 1.892933 0.003403 0.004369 -0.005016 + 5 H 0.945650 5.739317 2.131230 -0.000159 -0.000584 -0.000669 + 6 H_L 0.409121 1.731118 0.137995 0.021632 0.018890 -0.009863 - Bq nuclear interaction energy = 0.15876456439018685 + Bq nuclear interaction energy = 0.15876396051321409 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -3067,19 +3307,19 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.788881242 (-.301378E+06 kjoule/mol) - quantum energy adjusted -114.788881242 (-.301378E+06 kjoule/mol) - quantum energy internal -114.772972808 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.158764564 (0.416836E+03 kjoule/mol) - Bq-electron energy -0.174672998 (-.458604E+03 kjoule/mol) - classical energy 0.699935700 (0.183768E+04 kjoule/mol) - total qmmm energy -114.088945542 (-.299541E+06 kjoule/mol) + quantum energy -114.788880915 (-.301378E+06 kjoule/mol) + quantum energy adjusted -114.788880915 (-.301378E+06 kjoule/mol) + quantum energy internal -114.772972812 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.158763961 (0.416835E+03 kjoule/mol) + Bq-electron energy -0.174672064 (-.458601E+03 kjoule/mol) + classical energy 0.699935414 (0.183768E+04 kjoule/mol) + total qmmm energy -114.088945501 (-.299541E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -114.08894554 -8.5D-05 0.00318 0.00135 0.01554 0.03519 36.3 +@ 4 -114.08894550 -8.5D-05 0.00318 0.00135 0.01551 0.03510 13.0 Total number of active Bq charges 41 @@ -3087,65 +3327,77 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 disabling frozen_density,esp due to active qm atoms 6 - C 1.043635 1.631359 -0.093059 17 - H 1.968691 1.046223 -0.257934 18 - H 0.890196 2.196355 -1.040349 19 - O 1.306486 2.472016 1.006373 20 - H 0.519927 3.036535 1.136250 21 - H_L 0.217193 0.916203 0.071713 15 + C 1.043630 1.631364 -0.093056 17 + H 1.968691 1.046232 -0.257922 18 + H 0.890195 2.196353 -1.040354 19 + O 1.306471 2.472029 1.006371 20 + H 0.519902 3.036533 1.136241 21 + H_L 0.217191 0.916204 0.071714 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.221025536327019 - Bq nuclear interaction energy = 0.16020358255486794 + Nuclear repulsion energy = 40.221048774201662 + Bq nuclear interaction energy = 0.16020279780260233 Caching 1-el integrals - Nuclear repulsion energy = 40.221025536327019 - Bq nuclear interaction energy = 0.16020358255486794 - Nuclear repulsion energy = 40.221025536327019 - Bq nuclear interaction energy = 0.16020358255486794 - Time after variat. SCF: 36.4 - Time prior to 1st pass: 36.4 - Nuclear repulsion energy = 40.221025536327019 - Bq nuclear interaction energy = 0.16020358255486794 - Nuclear repulsion energy = 40.221025536327019 - Bq nuclear interaction energy = 0.16020358255486794 - Nuclear repulsion energy = 40.221025536327019 - Bq nuclear interaction energy = 0.16020358255486794 - Nuclear repulsion energy = 40.221025536327019 - Bq nuclear interaction energy = 0.16020358255486794 - Nuclear repulsion energy = 40.221025536327019 - Bq nuclear interaction energy = 0.16020358255486794 - Nuclear repulsion energy = 40.221025536327019 - Bq nuclear interaction energy = 0.16020358255486794 + Nuclear repulsion energy = 40.221048774201662 + Bq nuclear interaction energy = 0.16020279780260233 + Nuclear repulsion energy = 40.221048774201662 + Bq nuclear interaction energy = 0.16020279780260233 + Time after variat. SCF: 13.1 + Time prior to 1st pass: 13.1 + Nuclear repulsion energy = 40.221048774201662 + Bq nuclear interaction energy = 0.16020279780260233 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 18 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7889774428 -1.55D+02 5.85D-04 3.23D-04 13.2 + Nuclear repulsion energy = 40.221048774201662 + Bq nuclear interaction energy = 0.16020279780260233 + d= 0,ls=0.0,diis 2 -114.7890478286 -7.04D-05 1.21D-04 1.52D-05 13.2 + Nuclear repulsion energy = 40.221048774201662 + Bq nuclear interaction energy = 0.16020279780260233 + d= 0,ls=0.0,diis 3 -114.7890464784 1.35D-06 7.78D-05 3.11D-05 13.3 + Nuclear repulsion energy = 40.221048774201662 + Bq nuclear interaction energy = 0.16020279780260233 + d= 0,ls=0.0,diis 4 -114.7890494334 -2.96D-06 1.65D-05 6.05D-07 13.3 + Nuclear repulsion energy = 40.221048774201662 + Bq nuclear interaction energy = 0.16020279780260233 + d= 0,ls=0.0,diis 5 -114.7890494861 -5.27D-08 4.57D-06 6.30D-08 13.3 + Nuclear repulsion energy = 40.221048774201662 + Bq nuclear interaction energy = 0.16020279780260233 - Total DFT energy = -114.789049678454 - One electron energy = -236.995905192612 - Coulomb energy = 96.337184199093 - Exchange-Corr. energy = -14.511557803817 - Nuclear repulsion energy = 40.381229118882 + Total DFT energy = -114.789049486138 + One electron energy = -236.995943873230 + Coulomb energy = 96.337200990253 + Exchange-Corr. energy = -14.511558175165 + Nuclear repulsion energy = 40.381251572004 - Numeric. integr. density = 17.999997041832 + Numeric. integr. density = 17.999997041026 - Total iterative time = 1.1s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.221025536327019 - Bq nuclear interaction energy = 0.16020358255486794 - Bq nuclear interaction energy = 0.16020358255486794 + Nuclear repulsion energy = 40.221048774201662 + Bq nuclear interaction energy = 0.16020279780260233 + Bq nuclear interaction energy = 0.16020279780260233 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.789049678 (-.301379E+06 kjoule/mol) - quantum energy adjusted -114.789049678 (-.301379E+06 kjoule/mol) - quantum energy internal -114.772961004 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.160203583 (0.420614E+03 kjoule/mol) - Bq-electron energy -0.176292257 (-.462855E+03 kjoule/mol) - classical energy 0.700037941 (0.183795E+04 kjoule/mol) - total qmmm energy -114.089011737 (-.299541E+06 kjoule/mol) + quantum energy -114.789049486 (-.301379E+06 kjoule/mol) + quantum energy adjusted -114.789049486 (-.301379E+06 kjoule/mol) + quantum energy internal -114.772960999 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.160202798 (0.420612E+03 kjoule/mol) + Bq-electron energy -0.176291285 (-.462853E+03 kjoule/mol) + classical energy 0.700037787 (0.183795E+04 kjoule/mol) + total qmmm energy -114.089011699 (-.299541E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: @@ -3164,12 +3416,12 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.04637162 1.62886163 -0.09749189 - 2 H 1.0000 1.96559369 1.04059092 -0.27539974 - 3 H 1.0000 0.88741904 2.20095663 -1.03351664 - 4 O 8.0000 1.32549252 2.45543280 1.01364225 - 5 H 1.0000 0.55022528 3.03562763 1.14938122 - 6 C -0.0249 -0.12161725 0.62399929 0.13828702 + 1 C 6.0000 1.04637504 1.62886204 -0.09748718 + 2 H 1.0000 1.96559996 1.04058700 -0.27539229 + 3 H 1.0000 0.88743433 2.20094981 -1.03352354 + 4 O 8.0000 1.32548617 2.45543685 1.01364184 + 5 H 1.0000 0.55021421 3.03562708 1.14937380 + 6 C -0.0249 -0.12161495 0.62399927 0.13828594 Atomic Mass ----------- @@ -3179,81 +3431,93 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.3859039516 + Effective nuclear repulsion energy (a.u.) 34.3859259744 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 38.3395849821 67.4221535699 13.9106663846 + 38.3395475809 67.4221982090 13.9107005875 Total number of active Bq charges 41 frozen_density,esp T T disabling frozen_density,esp due to active qm atoms 6 - C 1.046372 1.628862 -0.097492 17 - H 1.965594 1.040591 -0.275400 18 - H 0.887419 2.200957 -1.033517 19 - O 1.325493 2.455433 1.013642 20 - H 0.550225 3.035628 1.149381 21 - H_L 0.218268 0.916414 0.069675 15 + C 1.046375 1.628862 -0.097487 17 + H 1.965600 1.040587 -0.275392 18 + H 0.887434 2.200950 -1.033524 19 + O 1.325486 2.455437 1.013642 20 + H 0.550214 3.035627 1.149374 21 + H_L 0.218270 0.916414 0.069676 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.175141939791700 - Bq nuclear interaction energy = 0.16249529978849719 + Nuclear repulsion energy = 40.175165213639154 + Bq nuclear interaction energy = 0.16249400122911384 Caching 1-el integrals - Nuclear repulsion energy = 40.175141939791700 - Bq nuclear interaction energy = 0.16249529978849719 - Nuclear repulsion energy = 40.175141939791700 - Bq nuclear interaction energy = 0.16249529978849719 - Time after variat. SCF: 37.5 - Time prior to 1st pass: 37.5 - Nuclear repulsion energy = 40.175141939791700 - Bq nuclear interaction energy = 0.16249529978849719 - Nuclear repulsion energy = 40.175141939791700 - Bq nuclear interaction energy = 0.16249529978849719 - Nuclear repulsion energy = 40.175141939791700 - Bq nuclear interaction energy = 0.16249529978849719 - Nuclear repulsion energy = 40.175141939791700 - Bq nuclear interaction energy = 0.16249529978849719 - Nuclear repulsion energy = 40.175141939791700 - Bq nuclear interaction energy = 0.16249529978849719 - Nuclear repulsion energy = 40.175141939791700 - Bq nuclear interaction energy = 0.16249529978849719 + Nuclear repulsion energy = 40.175165213639154 + Bq nuclear interaction energy = 0.16249400122911384 + Nuclear repulsion energy = 40.175165213639154 + Bq nuclear interaction energy = 0.16249400122911384 + Time after variat. SCF: 13.5 + Time prior to 1st pass: 13.5 + Nuclear repulsion energy = 40.175165213639154 + Bq nuclear interaction energy = 0.16249400122911384 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 88 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7890829773 -1.55D+02 9.10D-04 7.79D-04 13.6 + Nuclear repulsion energy = 40.175165213639154 + Bq nuclear interaction energy = 0.16249400122911384 + d= 0,ls=0.0,diis 2 -114.7892526015 -1.70D-04 2.00D-04 4.20D-05 13.6 + Nuclear repulsion energy = 40.175165213639154 + Bq nuclear interaction energy = 0.16249400122911384 + d= 0,ls=0.0,diis 3 -114.7892485560 4.05D-06 1.31D-04 8.96D-05 13.7 + Nuclear repulsion energy = 40.175165213639154 + Bq nuclear interaction energy = 0.16249400122911384 + d= 0,ls=0.0,diis 4 -114.7892569198 -8.36D-06 2.52D-05 1.36D-06 13.7 + Nuclear repulsion energy = 40.175165213639154 + Bq nuclear interaction energy = 0.16249400122911384 + d= 0,ls=0.0,diis 5 -114.7892570422 -1.22D-07 6.68D-06 1.32D-07 13.7 + Nuclear repulsion energy = 40.175165213639154 + Bq nuclear interaction energy = 0.16249400122911384 - Total DFT energy = -114.789257037224 - One electron energy = -236.912449477340 - Coulomb energy = 96.296953475191 - Exchange-Corr. energy = -14.511398274655 - Nuclear repulsion energy = 40.337637239580 + Total DFT energy = -114.789257042195 + One electron energy = -236.912489978331 + Coulomb energy = 96.296970519835 + Exchange-Corr. energy = -14.511396798567 + Nuclear repulsion energy = 40.337659214868 - Numeric. integr. density = 17.999997174844 + Numeric. integr. density = 17.999997174327 - Total iterative time = 1.1s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.175141939791700 - Bq nuclear interaction energy = 0.16249529978849719 + Nuclear repulsion energy = 40.175165213639154 + Bq nuclear interaction energy = 0.16249400122911384 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 1.977356 3.078102 -0.184233 -0.015001 -0.008094 0.001838 - 2 H 3.714433 1.966432 -0.520430 0.002884 0.002688 0.000911 - 3 H 1.676979 4.159205 -1.953063 0.000990 -0.001350 0.000726 - 4 O 2.504818 4.640095 1.915506 0.004503 0.005184 -0.001952 - 5 H 1.039775 5.736504 2.172016 -0.000680 0.000538 0.000045 - 6 H_L 0.412466 1.731772 0.131667 0.021901 0.018664 -0.009838 + 1 C 1.977362 3.078103 -0.184224 -0.015002 -0.008093 0.001843 + 2 H 3.714445 1.966424 -0.520416 0.002886 0.002687 0.000909 + 3 H 1.677008 4.159192 -1.953076 0.000991 -0.001349 0.000724 + 4 O 2.504806 4.640103 1.915505 0.004503 0.005183 -0.001953 + 5 H 1.039754 5.736503 2.172002 -0.000680 0.000538 0.000044 + 6 H_L 0.412471 1.731772 0.131668 0.021902 0.018664 -0.009838 - Bq nuclear interaction energy = 0.16249529978849719 + Bq nuclear interaction energy = 0.16249400122911384 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -3266,19 +3530,19 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.789257037 (-.301379E+06 kjoule/mol) - quantum energy adjusted -114.789257037 (-.301379E+06 kjoule/mol) - quantum energy internal -114.772893148 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.162495300 (0.426631E+03 kjoule/mol) - Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) - classical energy 0.700207766 (0.183840E+04 kjoule/mol) - total qmmm energy -114.089049272 (-.299541E+06 kjoule/mol) + quantum energy -114.789257042 (-.301379E+06 kjoule/mol) + quantum energy adjusted -114.789257042 (-.301379E+06 kjoule/mol) + quantum energy internal -114.772893155 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.162494001 (0.426628E+03 kjoule/mol) + Bq-electron energy -0.178857889 (-.469591E+03 kjoule/mol) + classical energy 0.700207815 (0.183840E+04 kjoule/mol) + total qmmm energy -114.089049227 (-.299541E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -114.08904927 -1.0D-04 0.00507 0.00163 0.03462 0.09406 39.5 +@ 5 -114.08904923 -1.0D-04 0.00507 0.00163 0.03464 0.09410 14.0 @@ -3289,7 +3553,7 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -114.08904927 -1.0D-04 0.00507 0.00163 0.03462 0.09406 39.5 +@ 5 -114.08904923 -1.0D-04 0.00507 0.00163 0.03464 0.09410 14.0 @@ -3301,12 +3565,12 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.04637162 1.62886163 -0.09749189 - 2 H 1.0000 1.96559369 1.04059092 -0.27539974 - 3 H 1.0000 0.88741904 2.20095663 -1.03351664 - 4 O 8.0000 1.32549252 2.45543280 1.01364225 - 5 H 1.0000 0.55022528 3.03562763 1.14938122 - 6 C -0.0249 -0.12161725 0.62399929 0.13828702 + 1 C 6.0000 1.04637504 1.62886204 -0.09748718 + 2 H 1.0000 1.96559996 1.04058700 -0.27539229 + 3 H 1.0000 0.88743433 2.20094981 -1.03352354 + 4 O 8.0000 1.32548617 2.45543685 1.01364184 + 5 H 1.0000 0.55021421 3.03562708 1.14937380 + 6 C -0.0249 -0.12161495 0.62399927 0.13828594 Atomic Mass ----------- @@ -3316,21 +3580,21 @@ At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.3859039516 + Effective nuclear repulsion energy (a.u.) 34.3859259744 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 38.3395849821 67.4221535699 13.9106663846 + 38.3395475809 67.4221982090 13.9107005875 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 H | 1 C | 2.08956 | 1.10575 - 3 H | 1 C | 2.09470 | 1.10847 + 2 H | 1 C | 2.08957 | 1.10575 + 3 H | 1 C | 2.09471 | 1.10847 4 O | 1 C | 2.66963 | 1.41271 5 H | 4 O | 1.84777 | 0.97780 6 C | 1 C | 2.94551 | 1.55870 @@ -3375,12 +3639,12 @@ At X0 0 variables are exactly at the bounds frozen_density,esp T T 6 - C 1.046372 1.628862 -0.097492 17 - H 1.965594 1.040591 -0.275400 18 - H 0.887419 2.200957 -1.033517 19 - O 1.325493 2.455433 1.013642 20 - H 0.550225 3.035628 1.149381 21 - H_L 0.218268 0.916414 0.069675 15 + C 1.046375 1.628862 -0.097487 17 + H 1.965600 1.040587 -0.275392 18 + H 0.887434 2.200950 -1.033524 19 + O 1.325486 2.455437 1.013642 20 + H 0.550214 3.035627 1.149374 21 + H_L 0.218270 0.916414 0.069676 15 redoing esp charges @@ -3417,124 +3681,124 @@ At X0 0 variables are exactly at the bounds ESP - 1 C 0.104637 0.162886 -0.009749 0.174860 - 2 H 0.196559 0.104059 -0.027540 0.081411 - 3 H 0.088742 0.220096 -0.103352 0.012693 - 4 O 0.132549 0.245543 0.101364 -0.618487 - 5 H 0.055023 0.303563 0.114938 0.392944 - 6 H_ 0.021827 0.091641 0.006968 -0.043421 + 1 C 0.104638 0.162886 -0.009749 0.174862 + 2 H 0.196560 0.104059 -0.027539 0.081410 + 3 H 0.088743 0.220095 -0.103352 0.012693 + 4 O 0.132549 0.245544 0.101364 -0.618487 + 5 H 0.055021 0.303563 0.114937 0.392944 + 6 H_ 0.021827 0.091641 0.006968 -0.043422 ------------ 0.000000 - Dipole moment 0.658192 + Dipole moment 0.658190 - Quadrupole moment Qxx -1.407826 - Qyy 0.992199 - Qzz 0.415627 + Quadrupole moment Qxx -1.407770 + Qyy 0.992201 + Qzz 0.415568 - RMS deviation kJ/mol 0.276692 + RMS deviation kJ/mol 0.276693 - RRMS % 25.039119 - 1.9773556393958729 3.0781021466254357 -0.18423295453601374 0.17486034380758220 - 3.7144334846214151 1.9664317047461044 -0.52043004407506155 8.1410716337715128E-002 - 1.6769788176742362 4.1592049382402285 -1.9530632528728085 1.2693319377931722E-002 - 2.5048176543307283 4.6400951738256273 1.9155061035161884 -0.61848664527900410 - 1.0397750091799416 5.7365044298103127 2.1720155626250448 0.39294361163805369 - 0.41246578735082107 1.7317717890322146 0.13166733651734536 -4.3421345882278306E-002 + RRMS % 25.039199 + 1.9773621061954703 3.0781029259366921 -0.18422405453217405 0.17486167002072239 + 3.7144453285726233 1.9664242885326753 -0.52041597244967919 8.1410035478371445E-002 + 1.6770077211353225 4.1591920502356237 -1.9530762887449638 1.2692510806637469E-002 + 2.5048056638652776 4.6401028381168548 1.9155053216394922 -0.61848661037065067 + 1.0397540918355290 5.7365033815653517 2.1720015338780048 0.39294448324238879 + 0.41247075418441947 1.7317719797345210 0.13166847638761592 -4.3422089177468814E-002 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.007117065 (-.186859E+02 kjoule/mol) - quantum energy adjusted -0.007117065 (-.186859E+02 kjoule/mol) - quantum energy internal 0.171742123 (0.450909E+03 kjoule/mol) + quantum energy -0.007117063 (-.186858E+02 kjoule/mol) + quantum energy adjusted -0.007117063 (-.186858E+02 kjoule/mol) + quantum energy internal 0.171740825 (0.450906E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) - classical energy 0.700207766 (0.183840E+04 kjoule/mol) - total qmmm energy 0.693090700 (0.181971E+04 kjoule/mol) + Bq-electron energy -0.178857889 (-.469591E+03 kjoule/mol) + classical energy 0.700207815 (0.183840E+04 kjoule/mol) + total qmmm energy 0.693090752 (0.181971E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 0 f= 6.93091D-01 |proj g|= 1.77184D-02 +At iterate 0 f= 6.93091D-01 |proj g|= 1.77179D-02 Total number of active Bq charges 28 frozen_density,esp T T 6 - C 1.046372 1.628862 -0.097492 17 - H 1.965594 1.040591 -0.275400 18 - H 0.887419 2.200957 -1.033517 19 - O 1.325493 2.455433 1.013642 20 - H 0.550225 3.035628 1.149381 21 - H_L 0.218268 0.916414 0.069675 15 + C 1.046375 1.628862 -0.097487 17 + H 1.965600 1.040587 -0.275392 18 + H 0.887434 2.200950 -1.033524 19 + O 1.325486 2.455437 1.013642 20 + H 0.550214 3.035627 1.149374 21 + H_L 0.218270 0.916414 0.069676 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.006815555 (-.178942E+02 kjoule/mol) - quantum energy adjusted -0.006815555 (-.178942E+02 kjoule/mol) - quantum energy internal 0.172043633 (0.451701E+03 kjoule/mol) + quantum energy -0.006815541 (-.178942E+02 kjoule/mol) + quantum energy adjusted -0.006815541 (-.178942E+02 kjoule/mol) + quantum energy internal 0.172042348 (0.451697E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) - classical energy 0.979733184 (0.257229E+04 kjoule/mol) - total qmmm energy 0.972917629 (0.255440E+04 kjoule/mol) + Bq-electron energy -0.178857889 (-.469591E+03 kjoule/mol) + classical energy 0.979728766 (0.257228E+04 kjoule/mol) + total qmmm energy 0.972913225 (0.255438E+04 kjoule/mol) ------------------------------------------------------------------------ Total number of active Bq charges 28 frozen_density,esp T T 6 - C 1.046372 1.628862 -0.097492 17 - H 1.965594 1.040591 -0.275400 18 - H 0.887419 2.200957 -1.033517 19 - O 1.325493 2.455433 1.013642 20 - H 0.550225 3.035628 1.149381 21 - H_L 0.218268 0.916414 0.069675 15 + C 1.046375 1.628862 -0.097487 17 + H 1.965600 1.040587 -0.275392 18 + H 0.887434 2.200950 -1.033524 19 + O 1.325486 2.455437 1.013642 20 + H 0.550214 3.035627 1.149374 21 + H_L 0.218270 0.916414 0.069676 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.007090557 (-.186163E+02 kjoule/mol) - quantum energy adjusted -0.007090557 (-.186163E+02 kjoule/mol) - quantum energy internal 0.171768632 (0.450979E+03 kjoule/mol) + quantum energy -0.007090555 (-.186163E+02 kjoule/mol) + quantum energy adjusted -0.007090555 (-.186163E+02 kjoule/mol) + quantum energy internal 0.171767334 (0.450975E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) - classical energy 0.698465751 (0.183382E+04 kjoule/mol) - total qmmm energy 0.691375194 (0.181521E+04 kjoule/mol) + Bq-electron energy -0.178857889 (-.469591E+03 kjoule/mol) + classical energy 0.698465777 (0.183382E+04 kjoule/mol) + total qmmm energy 0.691375222 (0.181521E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 1 f= 6.91375D-01 |proj g|= 1.64319D-02 +At iterate 1 f= 6.91375D-01 |proj g|= 1.64320D-02 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 0.69137519 6.9D-01 0.01643 0.00407 0.00790 0.02757 39.7 +@ 1 0.69137522 6.9D-01 0.01643 0.00407 0.00791 0.02757 14.3 Total number of active Bq charges 28 frozen_density,esp T T 6 - C 1.046372 1.628862 -0.097492 17 - H 1.965594 1.040591 -0.275400 18 - H 0.887419 2.200957 -1.033517 19 - O 1.325493 2.455433 1.013642 20 - H 0.550225 3.035628 1.149381 21 - H_L 0.218268 0.916414 0.069675 15 + C 1.046375 1.628862 -0.097487 17 + H 1.965600 1.040587 -0.275392 18 + H 0.887434 2.200950 -1.033524 19 + O 1.325486 2.455437 1.013642 20 + H 0.550214 3.035627 1.149374 21 + H_L 0.218270 0.916414 0.069676 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.007088453 (-.186107E+02 kjoule/mol) - quantum energy adjusted -0.007088453 (-.186107E+02 kjoule/mol) - quantum energy internal 0.171770736 (0.450984E+03 kjoule/mol) + quantum energy -0.007088450 (-.186107E+02 kjoule/mol) + quantum energy adjusted -0.007088450 (-.186107E+02 kjoule/mol) + quantum energy internal 0.171769439 (0.450981E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) - classical energy 0.697230130 (0.183058E+04 kjoule/mol) - total qmmm energy 0.690141677 (0.181197E+04 kjoule/mol) + Bq-electron energy -0.178857889 (-.469591E+03 kjoule/mol) + classical energy 0.697230123 (0.183058E+04 kjoule/mol) + total qmmm energy 0.690141674 (0.181197E+04 kjoule/mol) ------------------------------------------------------------------------ @@ -3542,127 +3806,127 @@ At iterate 2 f= 6.90142D-01 |proj g|= 1.25686D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 0.69014168 -1.2D-03 0.01257 0.00346 0.00515 0.02380 39.7 +@ 2 0.69014167 -1.2D-03 0.01257 0.00346 0.00515 0.02380 14.4 Total number of active Bq charges 28 frozen_density,esp T T 6 - C 1.046372 1.628862 -0.097492 17 - H 1.965594 1.040591 -0.275400 18 - H 0.887419 2.200957 -1.033517 19 - O 1.325493 2.455433 1.013642 20 - H 0.550225 3.035628 1.149381 21 - H_L 0.218268 0.916414 0.069675 15 + C 1.046375 1.628862 -0.097487 17 + H 1.965600 1.040587 -0.275392 18 + H 0.887434 2.200950 -1.033524 19 + O 1.325486 2.455437 1.013642 20 + H 0.550214 3.035627 1.149374 21 + H_L 0.218270 0.916414 0.069676 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.007139970 (-.187460E+02 kjoule/mol) - quantum energy adjusted -0.007139970 (-.187460E+02 kjoule/mol) - quantum energy internal 0.171719219 (0.450849E+03 kjoule/mol) + quantum energy -0.007139960 (-.187460E+02 kjoule/mol) + quantum energy adjusted -0.007139960 (-.187460E+02 kjoule/mol) + quantum energy internal 0.171717929 (0.450845E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) - classical energy 0.692856036 (0.181909E+04 kjoule/mol) - total qmmm energy 0.685716066 (0.180035E+04 kjoule/mol) + Bq-electron energy -0.178857889 (-.469591E+03 kjoule/mol) + classical energy 0.692855985 (0.181909E+04 kjoule/mol) + total qmmm energy 0.685716025 (0.180035E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 3 f= 6.85716D-01 |proj g|= 1.82109D-02 +At iterate 3 f= 6.85716D-01 |proj g|= 1.82110D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 0.68571607 -4.4D-03 0.01821 0.00491 0.03885 0.18613 39.7 +@ 3 0.68571603 -4.4D-03 0.01821 0.00491 0.03885 0.18612 14.5 Total number of active Bq charges 28 frozen_density,esp T T 6 - C 1.046372 1.628862 -0.097492 17 - H 1.965594 1.040591 -0.275400 18 - H 0.887419 2.200957 -1.033517 19 - O 1.325493 2.455433 1.013642 20 - H 0.550225 3.035628 1.149381 21 - H_L 0.218268 0.916414 0.069675 15 + C 1.046375 1.628862 -0.097487 17 + H 1.965600 1.040587 -0.275392 18 + H 0.887434 2.200950 -1.033524 19 + O 1.325486 2.455437 1.013642 20 + H 0.550214 3.035627 1.149374 21 + H_L 0.218270 0.916414 0.069676 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.007045586 (-.184982E+02 kjoule/mol) - quantum energy adjusted -0.007045586 (-.184982E+02 kjoule/mol) - quantum energy internal 0.171813603 (0.451097E+03 kjoule/mol) + quantum energy -0.007045577 (-.184982E+02 kjoule/mol) + quantum energy adjusted -0.007045577 (-.184982E+02 kjoule/mol) + quantum energy internal 0.171812312 (0.451093E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) - classical energy 0.693219282 (0.182005E+04 kjoule/mol) - total qmmm energy 0.686173696 (0.180155E+04 kjoule/mol) + Bq-electron energy -0.178857889 (-.469591E+03 kjoule/mol) + classical energy 0.693219258 (0.182005E+04 kjoule/mol) + total qmmm energy 0.686173681 (0.180155E+04 kjoule/mol) ------------------------------------------------------------------------ Total number of active Bq charges 28 frozen_density,esp T T 6 - C 1.046372 1.628862 -0.097492 17 - H 1.965594 1.040591 -0.275400 18 - H 0.887419 2.200957 -1.033517 19 - O 1.325493 2.455433 1.013642 20 - H 0.550225 3.035628 1.149381 21 - H_L 0.218268 0.916414 0.069675 15 + C 1.046375 1.628862 -0.097487 17 + H 1.965600 1.040587 -0.275392 18 + H 0.887434 2.200950 -1.033524 19 + O 1.325486 2.455437 1.013642 20 + H 0.550214 3.035627 1.149374 21 + H_L 0.218270 0.916414 0.069676 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.007097982 (-.186358E+02 kjoule/mol) - quantum energy adjusted -0.007097982 (-.186358E+02 kjoule/mol) - quantum energy internal 0.171761207 (0.450959E+03 kjoule/mol) + quantum energy -0.007097973 (-.186357E+02 kjoule/mol) + quantum energy adjusted -0.007097973 (-.186357E+02 kjoule/mol) + quantum energy internal 0.171759916 (0.450956E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) - classical energy 0.691395801 (0.181526E+04 kjoule/mol) - total qmmm energy 0.684297819 (0.179662E+04 kjoule/mol) + Bq-electron energy -0.178857889 (-.469591E+03 kjoule/mol) + classical energy 0.691395753 (0.181526E+04 kjoule/mol) + total qmmm energy 0.684297781 (0.179662E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 4 f= 6.84298D-01 |proj g|= 1.71809D-02 +At iterate 4 f= 6.84298D-01 |proj g|= 1.71811D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 0.68429782 -1.4D-03 0.01718 0.00433 0.01398 0.05836 39.7 +@ 4 0.68429778 -1.4D-03 0.01718 0.00433 0.01398 0.05836 14.7 Total number of active Bq charges 28 frozen_density,esp T T 6 - C 1.046372 1.628862 -0.097492 17 - H 1.965594 1.040591 -0.275400 18 - H 0.887419 2.200957 -1.033517 19 - O 1.325493 2.455433 1.013642 20 - H 0.550225 3.035628 1.149381 21 - H_L 0.218268 0.916414 0.069675 15 + C 1.046375 1.628862 -0.097487 17 + H 1.965600 1.040587 -0.275392 18 + H 0.887434 2.200950 -1.033524 19 + O 1.325486 2.455437 1.013642 20 + H 0.550214 3.035627 1.149374 21 + H_L 0.218270 0.916414 0.069676 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.007117557 (-.186871E+02 kjoule/mol) - quantum energy adjusted -0.007117557 (-.186871E+02 kjoule/mol) - quantum energy internal 0.171741632 (0.450908E+03 kjoule/mol) + quantum energy -0.007117548 (-.186871E+02 kjoule/mol) + quantum energy adjusted -0.007117548 (-.186871E+02 kjoule/mol) + quantum energy internal 0.171740340 (0.450904E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) - classical energy 0.690285514 (0.181234E+04 kjoule/mol) - total qmmm energy 0.683167957 (0.179366E+04 kjoule/mol) + Bq-electron energy -0.178857889 (-.469591E+03 kjoule/mol) + classical energy 0.690285471 (0.181234E+04 kjoule/mol) + total qmmm energy 0.683167922 (0.179366E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 5 f= 6.83168D-01 |proj g|= 9.51755D-03 +At iterate 5 f= 6.83168D-01 |proj g|= 9.51750D-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 0.68316796 -1.1D-03 0.00952 0.00337 0.00702 0.02240 39.7 +@ 5 0.68316792 -1.1D-03 0.00952 0.00337 0.00702 0.02240 14.8 @ @@ -3676,213 +3940,224 @@ At iterate 5 f= 6.83168D-01 |proj g|= 9.51755D-03 frozen_density,esp T T 6 - C 1.046372 1.628862 -0.097492 17 - H 1.965594 1.040591 -0.275400 18 - H 0.887419 2.200957 -1.033517 19 - O 1.325493 2.455433 1.013642 20 - H 0.550225 3.035628 1.149381 21 - H_L 0.218268 0.916414 0.069675 15 + C 1.046375 1.628862 -0.097487 17 + H 1.965600 1.040587 -0.275392 18 + H 0.887434 2.200950 -1.033524 19 + O 1.325486 2.455437 1.013642 20 + H 0.550214 3.035627 1.149374 21 + H_L 0.218270 0.916414 0.069676 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.002845874 (0.747184E+01 kjoule/mol) - quantum energy adjusted 0.002845874 (0.747184E+01 kjoule/mol) - quantum energy internal 0.181705063 (0.477067E+03 kjoule/mol) + quantum energy 0.002845898 (0.747191E+01 kjoule/mol) + quantum energy adjusted 0.002845898 (0.747191E+01 kjoule/mol) + quantum energy internal 0.181703787 (0.477063E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) - classical energy 0.690090483 (0.181183E+04 kjoule/mol) - total qmmm energy 0.692936357 (0.181930E+04 kjoule/mol) + Bq-electron energy -0.178857889 (-.469591E+03 kjoule/mol) + classical energy 0.690090441 (0.181183E+04 kjoule/mol) + total qmmm energy 0.692936339 (0.181930E+04 kjoule/mol) ------------------------------------------------------------------------ Total number of active Bq charges 12 frozen_density,esp T T 6 - C 1.046372 1.628862 -0.097492 17 - H 1.965594 1.040591 -0.275400 18 - H 0.887419 2.200957 -1.033517 19 - O 1.325493 2.455433 1.013642 20 - H 0.550225 3.035628 1.149381 21 - H_L 0.218268 0.916414 0.069675 15 + C 1.046375 1.628862 -0.097487 17 + H 1.965600 1.040587 -0.275392 18 + H 0.887434 2.200950 -1.033524 19 + O 1.325486 2.455437 1.013642 20 + H 0.550214 3.035627 1.149374 21 + H_L 0.218270 0.916414 0.069676 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.002859489 (0.750759E+01 kjoule/mol) - quantum energy adjusted 0.002859489 (0.750759E+01 kjoule/mol) - quantum energy internal 0.181718677 (0.477102E+03 kjoule/mol) + quantum energy 0.002859512 (0.750765E+01 kjoule/mol) + quantum energy adjusted 0.002859512 (0.750765E+01 kjoule/mol) + quantum energy internal 0.181717401 (0.477099E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) - classical energy 0.689599699 (0.181054E+04 kjoule/mol) - total qmmm energy 0.692459188 (0.181805E+04 kjoule/mol) + Bq-electron energy -0.178857889 (-.469591E+03 kjoule/mol) + classical energy 0.689599639 (0.181054E+04 kjoule/mol) + total qmmm energy 0.692459151 (0.181805E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 1 0.69245919 -4.8D-04 0.00000 0.01863 0.03522 +@ 1 0.69245915 -4.8D-04 0.00000 0.01863 0.03522 Total number of active Bq charges 12 frozen_density,esp T T 6 - C 1.046372 1.628862 -0.097492 17 - H 1.965594 1.040591 -0.275400 18 - H 0.887419 2.200957 -1.033517 19 - O 1.325493 2.455433 1.013642 20 - H 0.550225 3.035628 1.149381 21 - H_L 0.218268 0.916414 0.069675 15 + C 1.046375 1.628862 -0.097487 17 + H 1.965600 1.040587 -0.275392 18 + H 0.887434 2.200950 -1.033524 19 + O 1.325486 2.455437 1.013642 20 + H 0.550214 3.035627 1.149374 21 + H_L 0.218270 0.916414 0.069676 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.002869519 (0.753392E+01 kjoule/mol) - quantum energy adjusted 0.002869519 (0.753392E+01 kjoule/mol) - quantum energy internal 0.181728708 (0.477129E+03 kjoule/mol) + quantum energy 0.002869541 (0.753398E+01 kjoule/mol) + quantum energy adjusted 0.002869541 (0.753398E+01 kjoule/mol) + quantum energy internal 0.181727430 (0.477125E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) - classical energy 0.689084986 (0.180919E+04 kjoule/mol) - total qmmm energy 0.691954505 (0.181673E+04 kjoule/mol) + Bq-electron energy -0.178857889 (-.469591E+03 kjoule/mol) + classical energy 0.689084918 (0.180919E+04 kjoule/mol) + total qmmm energy 0.691954459 (0.181673E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 2 0.69195450 -5.0D-04 0.00000 0.01865 0.04046 +@ 2 0.69195446 -5.0D-04 0.00000 0.01865 0.04046 Total number of active Bq charges 12 frozen_density,esp T T 6 - C 1.046372 1.628862 -0.097492 17 - H 1.965594 1.040591 -0.275400 18 - H 0.887419 2.200957 -1.033517 19 - O 1.325493 2.455433 1.013642 20 - H 0.550225 3.035628 1.149381 21 - H_L 0.218268 0.916414 0.069675 15 + C 1.046375 1.628862 -0.097487 17 + H 1.965600 1.040587 -0.275392 18 + H 0.887434 2.200950 -1.033524 19 + O 1.325486 2.455437 1.013642 20 + H 0.550214 3.035627 1.149374 21 + H_L 0.218270 0.916414 0.069676 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.002873785 (0.754512E+01 kjoule/mol) - quantum energy adjusted 0.002873785 (0.754512E+01 kjoule/mol) - quantum energy internal 0.181732973 (0.477140E+03 kjoule/mol) + quantum energy 0.002873805 (0.754517E+01 kjoule/mol) + quantum energy adjusted 0.002873805 (0.754517E+01 kjoule/mol) + quantum energy internal 0.181731694 (0.477137E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) - classical energy 0.688557583 (0.180781E+04 kjoule/mol) - total qmmm energy 0.691431367 (0.181535E+04 kjoule/mol) + Bq-electron energy -0.178857889 (-.469591E+03 kjoule/mol) + classical energy 0.688557517 (0.180781E+04 kjoule/mol) + total qmmm energy 0.691431322 (0.181535E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 3 0.69143137 -5.2D-04 0.00000 0.01868 0.04610 +@ 3 0.69143132 -5.2D-04 0.00000 0.01868 0.04610 Total number of active Bq charges 12 frozen_density,esp T T 6 - C 1.046372 1.628862 -0.097492 17 - H 1.965594 1.040591 -0.275400 18 - H 0.887419 2.200957 -1.033517 19 - O 1.325493 2.455433 1.013642 20 - H 0.550225 3.035628 1.149381 21 - H_L 0.218268 0.916414 0.069675 15 + C 1.046375 1.628862 -0.097487 17 + H 1.965600 1.040587 -0.275392 18 + H 0.887434 2.200950 -1.033524 19 + O 1.325486 2.455437 1.013642 20 + H 0.550214 3.035627 1.149374 21 + H_L 0.218270 0.916414 0.069676 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.002869661 (0.753429E+01 kjoule/mol) - quantum energy adjusted 0.002869661 (0.753429E+01 kjoule/mol) - quantum energy internal 0.181728850 (0.477129E+03 kjoule/mol) + quantum energy 0.002869678 (0.753434E+01 kjoule/mol) + quantum energy adjusted 0.002869678 (0.753434E+01 kjoule/mol) + quantum energy internal 0.181727567 (0.477126E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) - classical energy 0.688031633 (0.180643E+04 kjoule/mol) - total qmmm energy 0.690901294 (0.181396E+04 kjoule/mol) + Bq-electron energy -0.178857889 (-.469591E+03 kjoule/mol) + classical energy 0.688031582 (0.180643E+04 kjoule/mol) + total qmmm energy 0.690901261 (0.181396E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 4 0.69090129 -5.3D-04 0.00000 0.01871 0.05203 +@ 4 0.69090126 -5.3D-04 0.00000 0.01871 0.05203 Total number of active Bq charges 12 frozen_density,esp T T 6 - C 1.046372 1.628862 -0.097492 17 - H 1.965594 1.040591 -0.275400 18 - H 0.887419 2.200957 -1.033517 19 - O 1.325493 2.455433 1.013642 20 - H 0.550225 3.035628 1.149381 21 - H_L 0.218268 0.916414 0.069675 15 + C 1.046375 1.628862 -0.097487 17 + H 1.965600 1.040587 -0.275392 18 + H 0.887434 2.200950 -1.033524 19 + O 1.325486 2.455437 1.013642 20 + H 0.550214 3.035627 1.149374 21 + H_L 0.218270 0.916414 0.069676 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.002854206 (0.749372E+01 kjoule/mol) - quantum energy adjusted 0.002854206 (0.749372E+01 kjoule/mol) - quantum energy internal 0.181713395 (0.477089E+03 kjoule/mol) + quantum energy 0.002854222 (0.749376E+01 kjoule/mol) + quantum energy adjusted 0.002854222 (0.749376E+01 kjoule/mol) + quantum energy internal 0.181712111 (0.477085E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) - classical energy 0.687523188 (0.180509E+04 kjoule/mol) - total qmmm energy 0.690377393 (0.181259E+04 kjoule/mol) + Bq-electron energy -0.178857889 (-.469591E+03 kjoule/mol) + classical energy 0.687523123 (0.180509E+04 kjoule/mol) + total qmmm energy 0.690377345 (0.181259E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 5 0.69037739 -5.2D-04 0.00000 0.01874 0.05807 +@ 5 0.69037735 -5.2D-04 0.00000 0.01874 0.05807 Total number of active Bq charges 41 frozen_density,esp T T disabling frozen_density,esp due to active qm atoms 6 - C 1.046372 1.628862 -0.097492 17 - H 1.965594 1.040591 -0.275400 18 - H 0.887419 2.200957 -1.033517 19 - O 1.325493 2.455433 1.013642 20 - H 0.550225 3.035628 1.149381 21 - H_L 0.218268 0.916414 0.069675 15 + C 1.046375 1.628862 -0.097487 17 + H 1.965600 1.040587 -0.275392 18 + H 0.887434 2.200950 -1.033524 19 + O 1.325486 2.455437 1.013642 20 + H 0.550214 3.035627 1.149374 21 + H_L 0.218270 0.916414 0.069676 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.175141939791700 - Bq nuclear interaction energy = 0.19402752015727015 + Nuclear repulsion energy = 40.175165213639154 + Bq nuclear interaction energy = 0.19402829624468837 Caching 1-el integrals - Nuclear repulsion energy = 40.175141939791700 - Bq nuclear interaction energy = 0.19402752015727015 - Nuclear repulsion energy = 40.175141939791700 - Bq nuclear interaction energy = 0.19402752015727015 - Time after variat. SCF: 39.8 - Time prior to 1st pass: 39.8 - Nuclear repulsion energy = 40.175141939791700 - Bq nuclear interaction energy = 0.19402752015727015 - Nuclear repulsion energy = 40.175141939791700 - Bq nuclear interaction energy = 0.19402752015727015 - Nuclear repulsion energy = 40.175141939791700 - Bq nuclear interaction energy = 0.19402752015727015 - Nuclear repulsion energy = 40.175141939791700 - Bq nuclear interaction energy = 0.19402752015727015 - Nuclear repulsion energy = 40.175141939791700 - Bq nuclear interaction energy = 0.19402752015727015 + Nuclear repulsion energy = 40.175165213639154 + Bq nuclear interaction energy = 0.19402829624468837 + Nuclear repulsion energy = 40.175165213639154 + Bq nuclear interaction energy = 0.19402829624468837 + Time after variat. SCF: 15.2 + Time prior to 1st pass: 15.2 + Nuclear repulsion energy = 40.175165213639154 + Bq nuclear interaction energy = 0.19402829624468837 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 18 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7892211099 -1.55D+02 3.74D-04 1.92D-05 15.2 + Nuclear repulsion energy = 40.175165213639154 + Bq nuclear interaction energy = 0.19402829624468837 + d= 0,ls=0.0,diis 2 -114.7892256989 -4.59D-06 5.25D-05 2.79D-06 15.3 + Nuclear repulsion energy = 40.175165213639154 + Bq nuclear interaction energy = 0.19402829624468837 + d= 0,ls=0.0,diis 3 -114.7892260426 -3.44D-07 1.65D-05 5.22D-07 15.3 + Nuclear repulsion energy = 40.175165213639154 + Bq nuclear interaction energy = 0.19402829624468837 + d= 0,ls=0.0,diis 4 -114.7892260950 -5.24D-08 5.80D-06 1.01D-07 15.3 + Nuclear repulsion energy = 40.175165213639154 + Bq nuclear interaction energy = 0.19402829624468837 - Total DFT energy = -114.789226085794 - One electron energy = -236.941626001981 - Coulomb energy = 96.294496081969 - Exchange-Corr. energy = -14.511265625730 - Nuclear repulsion energy = 40.369169459949 + Total DFT energy = -114.789226095019 + One electron energy = -236.941670225390 + Coulomb energy = 96.294514937704 + Exchange-Corr. energy = -14.511264317217 + Nuclear repulsion energy = 40.369193509884 - Numeric. integr. density = 17.999997174725 + Numeric. integr. density = 17.999997174203 - Total iterative time = 0.9s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.175141939791700 - Bq nuclear interaction energy = 0.19402752015727015 - Bq nuclear interaction energy = 0.19402752015727015 + Nuclear repulsion energy = 40.175165213639154 + Bq nuclear interaction energy = 0.19402829624468837 + Bq nuclear interaction energy = 0.19402829624468837 @------------------------------------------------------------------------ @ QM/MM Energy @------------------------------------------------------------------------ -@ quantum energy -114.789226086 (-.301379E+06 kjoule/mol) -@ quantum energy adjusted -114.789226086 (-.301379E+06 kjoule/mol) -@ quantum energy internal -114.772884550 (-.301336E+06 kjoule/mol) -@ Bq-nuclear energy 0.194027520 (0.509419E+03 kjoule/mol) -@ Bq-electron energy -0.210369056 (-.552324E+03 kjoule/mol) -@ classical energy 0.687523188 (0.180509E+04 kjoule/mol) -@ total qmmm energy -114.101702898 (-.299574E+06 kjoule/mol) +@ quantum energy -114.789226095 (-.301379E+06 kjoule/mol) +@ quantum energy adjusted -114.789226095 (-.301379E+06 kjoule/mol) +@ quantum energy internal -114.772884557 (-.301336E+06 kjoule/mol) +@ Bq-nuclear energy 0.194028296 (0.509421E+03 kjoule/mol) +@ Bq-electron energy -0.210369834 (-.552326E+03 kjoule/mol) +@ classical energy 0.687523123 (0.180509E+04 kjoule/mol) +@ total qmmm energy -114.101702972 (-.299574E+06 kjoule/mol) @------------------------------------------------------------------------ @ ncycle = 3 @@ -3892,12 +4167,12 @@ At iterate 5 f= 6.83168D-01 |proj g|= 9.51755D-03 @ 6 - C 1.046372 1.628862 -0.097492 17 - H 1.965594 1.040591 -0.275400 18 - H 0.887419 2.200957 -1.033517 19 - O 1.325493 2.455433 1.013642 20 - H 0.550225 3.035628 1.149381 21 - C -0.121617 0.623999 0.138287 15 + C 1.046375 1.628862 -0.097487 17 + H 1.965600 1.040587 -0.275392 18 + H 0.887434 2.200950 -1.033524 19 + O 1.325486 2.455437 1.013642 20 + H 0.550214 3.035627 1.149374 21 + C -0.121615 0.623999 0.138286 15 NWChem Geometry Optimization @@ -3942,12 +4217,12 @@ At iterate 5 f= 6.83168D-01 |proj g|= 9.51755D-03 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.04637162 1.62886163 -0.09749189 - 2 H 1.0000 1.96559369 1.04059092 -0.27539974 - 3 H 1.0000 0.88741904 2.20095663 -1.03351664 - 4 O 8.0000 1.32549252 2.45543280 1.01364225 - 5 H 1.0000 0.55022528 3.03562763 1.14938122 - 6 C -0.0249 -0.12161725 0.62399929 0.13828702 + 1 C 6.0000 1.04637504 1.62886204 -0.09748718 + 2 H 1.0000 1.96559996 1.04058700 -0.27539229 + 3 H 1.0000 0.88743433 2.20094981 -1.03352354 + 4 O 8.0000 1.32548617 2.45543685 1.01364184 + 5 H 1.0000 0.55021421 3.03562708 1.14937380 + 6 C -0.0249 -0.12161495 0.62399927 0.13828594 Atomic Mass ----------- @@ -3957,77 +4232,52 @@ At iterate 5 f= 6.83168D-01 |proj g|= 9.51755D-03 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.3859039516 + Effective nuclear repulsion energy (a.u.) 34.3859259744 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 38.3395849821 67.4221535699 13.9106663846 + 38.3395475809 67.4221982090 13.9107005875 Total number of active Bq charges 1 frozen_density,esp T T disabling frozen_density,esp due to active qm atoms 6 - C 1.046372 1.628862 -0.097492 17 - H 1.965594 1.040591 -0.275400 18 - H 0.887419 2.200957 -1.033517 19 - O 1.325493 2.455433 1.013642 20 - H 0.550225 3.035628 1.149381 21 - H_L 0.218268 0.916414 0.069675 15 + C 1.046375 1.628862 -0.097487 17 + H 1.965600 1.040587 -0.275392 18 + H 0.887434 2.200950 -1.033524 19 + O 1.325486 2.455437 1.013642 20 + H 0.550214 3.035627 1.149374 21 + H_L 0.218270 0.916414 0.069676 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.175141939791708 - Bq nuclear interaction energy = 0.19402752015727015 - Caching 1-el integrals - Nuclear repulsion energy = 40.175141939791708 - Bq nuclear interaction energy = 0.19402752015727015 - Nuclear repulsion energy = 40.175141939791708 - Bq nuclear interaction energy = 0.19402752015727015 - Time after variat. SCF: 40.8 - Time prior to 1st pass: 40.8 -mpirun: Forwarding signal 20 to job -mpirun: Forwarding signal 18 to job - Nuclear repulsion energy = 40.175141939791708 - Bq nuclear interaction energy = 0.19402752015727015 - Nuclear repulsion energy = 40.175141939791708 - Bq nuclear interaction energy = 0.19402752015727015 - Nuclear repulsion energy = 40.175141939791708 - Bq nuclear interaction energy = 0.19402752015727015 + Nuclear repulsion energy = 40.175165213639154 + Bq nuclear interaction energy = 0.19402829624468837 + The DFT is already converged - Total DFT energy = -114.789226097957 - One electron energy = -236.942415108878 - Coulomb energy = 96.295365828046 - Exchange-Corr. energy = -14.511346277074 - Nuclear repulsion energy = 40.369169459949 + Total DFT energy = -114.789226095019 - Numeric. integr. density = 17.999997174752 - - Total iterative time = 12.6s - - - Nuclear repulsion energy = 40.175141939791708 - Bq nuclear interaction energy = 0.19402752015727015 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 1.977356 3.078102 -0.184233 -0.015070 -0.008086 0.002097 - 2 H 3.714433 1.966432 -0.520430 0.002806 0.002645 0.000910 - 3 H 1.676979 4.159205 -1.953063 0.001016 -0.001138 0.000585 - 4 O 2.504818 4.640095 1.915506 0.004869 0.005413 -0.002430 - 5 H 1.039775 5.736504 2.172016 -0.000604 0.000207 0.000518 - 6 H_L 0.412466 1.731772 0.131667 0.021848 0.018686 -0.010299 + 1 C 1.977362 3.078103 -0.184224 -0.015072 -0.008083 0.002104 + 2 H 3.714445 1.966424 -0.520416 0.002809 0.002644 0.000908 + 3 H 1.677008 4.159192 -1.953076 0.001017 -0.001137 0.000582 + 4 O 2.504806 4.640103 1.915505 0.004867 0.005412 -0.002432 + 5 H 1.039754 5.736503 2.172002 -0.000603 0.000206 0.000518 + 6 H_L 0.412471 1.731772 0.131668 0.021848 0.018686 -0.010299 - Bq nuclear interaction energy = 0.19402752015727015 + Bq nuclear interaction energy = 0.19402829624468837 Calculating forces on classical charges --------------------------------------- Total number of charges 1 @@ -4040,19 +4290,19 @@ mpirun: Forwarding signal 18 to job ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.789226098 (-.301379E+06 kjoule/mol) - quantum energy adjusted -114.789226098 (-.301379E+06 kjoule/mol) - quantum energy internal -114.772884110 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.194027520 (0.509419E+03 kjoule/mol) - Bq-electron energy -0.210369508 (-.552325E+03 kjoule/mol) - classical energy 0.687523188 (0.180509E+04 kjoule/mol) - total qmmm energy -114.101702910 (-.299574E+06 kjoule/mol) + quantum energy -114.789226095 (-.301379E+06 kjoule/mol) + quantum energy adjusted -114.789226095 (-.301379E+06 kjoule/mol) + quantum energy internal -114.772884557 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.194028296 (0.509421E+03 kjoule/mol) + Bq-electron energy -0.210369834 (-.552326E+03 kjoule/mol) + classical energy 0.687523123 (0.180509E+04 kjoule/mol) + total qmmm energy -114.101702972 (-.299574E+06 kjoule/mol) ------------------------------------------------------------------------ @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -114.10170291 0.0D+00 0.04459 0.01117 0.00000 0.00000 54.2 +@ 0 -114.10170297 0.0D+00 0.04459 0.01117 0.00000 0.00000 15.8 Restricting large step in mode 1 eval= 4.5D-03 step= 5.4D-01 new= 3.0D-01 @@ -4061,67 +4311,80 @@ mpirun: Forwarding signal 18 to job disabling frozen_density,esp due to active qm atoms 6 - C 1.086110 1.644380 -0.075863 17 - H 1.986297 1.039044 -0.301627 18 - H 0.907561 2.264147 -0.992763 19 - O 1.409919 2.433634 1.051850 20 - H 0.665334 3.059198 1.166935 21 - H_L 0.243439 0.949501 0.077690 15 + C 1.086104 1.644382 -0.075864 17 + H 1.986291 1.039057 -0.301627 18 + H 0.907542 2.264157 -0.992755 19 + O 1.409910 2.433639 1.051847 20 + H 0.665321 3.059195 1.166938 21 + H_L 0.243437 0.949500 0.077690 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.114463387137974 - Bq nuclear interaction energy = 0.19891243772104639 + Nuclear repulsion energy = 40.114518034081044 + Bq nuclear interaction energy = 0.19891463104520360 Caching 1-el integrals - Nuclear repulsion energy = 40.114463387137974 - Bq nuclear interaction energy = 0.19891243772104639 - Nuclear repulsion energy = 40.114463387137974 - Bq nuclear interaction energy = 0.19891243772104639 - Time after variat. SCF: 54.2 - Time prior to 1st pass: 54.2 - Nuclear repulsion energy = 40.114463387137974 - Bq nuclear interaction energy = 0.19891243772104639 - Nuclear repulsion energy = 40.114463387137974 - Bq nuclear interaction energy = 0.19891243772104639 - Nuclear repulsion energy = 40.114463387137974 - Bq nuclear interaction energy = 0.19891243772104639 - Nuclear repulsion energy = 40.114463387137974 - Bq nuclear interaction energy = 0.19891243772104639 - Nuclear repulsion energy = 40.114463387137974 - Bq nuclear interaction energy = 0.19891243772104639 - Nuclear repulsion energy = 40.114463387137974 - Bq nuclear interaction energy = 0.19891243772104639 - Nuclear repulsion energy = 40.114463387137974 - Bq nuclear interaction energy = 0.19891243772104639 + Nuclear repulsion energy = 40.114518034081044 + Bq nuclear interaction energy = 0.19891463104520360 + Nuclear repulsion energy = 40.114518034081044 + Bq nuclear interaction energy = 0.19891463104520360 + Time after variat. SCF: 15.9 + Time prior to 1st pass: 15.9 + Nuclear repulsion energy = 40.114518034081044 + Bq nuclear interaction energy = 0.19891463104520360 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 88 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7883353781 -1.55D+02 2.60D-03 5.93D-03 15.9 + Nuclear repulsion energy = 40.114518034081044 + Bq nuclear interaction energy = 0.19891463104520360 + d= 0,ls=0.0,diis 2 -114.7897092525 -1.37D-03 4.58D-04 1.34D-04 16.0 + Nuclear repulsion energy = 40.114518034081044 + Bq nuclear interaction energy = 0.19891463104520360 + d= 0,ls=0.0,diis 3 -114.7897072184 2.03D-06 2.51D-04 1.75D-04 16.0 + Nuclear repulsion energy = 40.114518034081044 + Bq nuclear interaction energy = 0.19891463104520360 + d= 0,ls=0.0,diis 4 -114.7897270535 -1.98D-05 5.10D-05 6.11D-06 16.0 + Nuclear repulsion energy = 40.114518034081044 + Bq nuclear interaction energy = 0.19891463104520360 + d= 0,ls=0.0,diis 5 -114.7897276296 -5.76D-07 1.41D-05 7.72D-07 16.1 + Nuclear repulsion energy = 40.114518034081044 + Bq nuclear interaction energy = 0.19891463104520360 + d= 0,ls=0.0,diis 6 -114.7897276969 -6.73D-08 3.74D-06 6.54D-08 16.1 + Nuclear repulsion energy = 40.114518034081044 + Bq nuclear interaction energy = 0.19891463104520360 - Total DFT energy = -114.789727757407 - One electron energy = -236.828591234441 - Coulomb energy = 96.231618817419 - Exchange-Corr. energy = -14.506131165244 - Nuclear repulsion energy = 40.313375824859 + Total DFT energy = -114.789727696879 + One electron energy = -236.828699200930 + Coulomb energy = 96.231674167165 + Exchange-Corr. energy = -14.506135328241 + Nuclear repulsion energy = 40.313432665126 - Numeric. integr. density = 17.999999534444 + Numeric. integr. density = 17.999999535340 - Total iterative time = 1.3s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.114463387137974 - Bq nuclear interaction energy = 0.19891243772104639 - Bq nuclear interaction energy = 0.19891243772104639 + Nuclear repulsion energy = 40.114518034081044 + Bq nuclear interaction energy = 0.19891463104520360 + Bq nuclear interaction energy = 0.19891463104520360 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.789727757 (-.301380E+06 kjoule/mol) - quantum energy adjusted -114.789727757 (-.301380E+06 kjoule/mol) - quantum energy internal -114.772760298 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.198912438 (0.522245E+03 kjoule/mol) - Bq-electron energy -0.215879897 (-.566793E+03 kjoule/mol) - classical energy 0.685739912 (0.180041E+04 kjoule/mol) - total qmmm energy -114.103987846 (-.299580E+06 kjoule/mol) + quantum energy -114.789727697 (-.301380E+06 kjoule/mol) + quantum energy adjusted -114.789727697 (-.301380E+06 kjoule/mol) + quantum energy internal -114.772760410 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.198914631 (0.522250E+03 kjoule/mol) + Bq-electron energy -0.215881918 (-.566798E+03 kjoule/mol) + classical energy 0.685739816 (0.180041E+04 kjoule/mol) + total qmmm energy -114.103987881 (-.299580E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: @@ -4140,12 +4403,12 @@ mpirun: Forwarding signal 18 to job No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.09386228 1.64740738 -0.07164357 - 2 H 1.0000 1.99033629 1.03874238 -0.30674324 - 3 H 1.0000 0.91149002 2.27647537 -0.98481253 - 4 O 8.0000 1.42639046 2.42938174 1.05930447 - 5 H 1.0000 0.68779125 3.06379599 1.17035978 - 6 C -0.0249 -0.09868039 0.67215919 0.14118684 + 1 C 6.0000 1.09385853 1.64741115 -0.07164363 + 2 H 1.0000 1.99032988 1.03875776 -0.30674791 + 3 H 1.0000 0.91146717 2.27649397 -0.98479707 + 4 O 8.0000 1.42638918 2.42938460 1.05930458 + 5 H 1.0000 0.68778895 3.06379489 1.17036582 + 6 C -0.0249 -0.09867965 0.67216012 0.14118775 Atomic Mass ----------- @@ -4155,81 +4418,93 @@ mpirun: Forwarding signal 18 to job O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.3064586663 + Effective nuclear repulsion energy (a.u.) 34.3065020714 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 40.7545338385 67.4287778473 14.9663705451 + 40.7544122348 67.4289260061 14.9664032266 Total number of active Bq charges 41 frozen_density,esp T T disabling frozen_density,esp due to active qm atoms 6 - C 1.093862 1.647407 -0.071644 17 - H 1.990336 1.038742 -0.306743 18 - H 0.911490 2.276475 -0.984813 19 - O 1.426390 2.429382 1.059304 20 - H 0.687791 3.063796 1.170360 21 - H_L 0.248350 0.955956 0.079253 15 + C 1.093859 1.647411 -0.071644 17 + H 1.990330 1.038758 -0.306748 18 + H 0.911467 2.276494 -0.984797 19 + O 1.426389 2.429385 1.059305 20 + H 0.687789 3.063795 1.170366 21 + H_L 0.248349 0.955958 0.079254 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.093400523860424 - Bq nuclear interaction energy = 0.20000068647829664 + Nuclear repulsion energy = 40.093448123180380 + Bq nuclear interaction energy = 0.20000368013482059 Caching 1-el integrals - Nuclear repulsion energy = 40.093400523860424 - Bq nuclear interaction energy = 0.20000068647829664 - Nuclear repulsion energy = 40.093400523860424 - Bq nuclear interaction energy = 0.20000068647829664 - Time after variat. SCF: 55.6 - Time prior to 1st pass: 55.6 - Nuclear repulsion energy = 40.093400523860424 - Bq nuclear interaction energy = 0.20000068647829664 - Nuclear repulsion energy = 40.093400523860424 - Bq nuclear interaction energy = 0.20000068647829664 - Nuclear repulsion energy = 40.093400523860424 - Bq nuclear interaction energy = 0.20000068647829664 - Nuclear repulsion energy = 40.093400523860424 - Bq nuclear interaction energy = 0.20000068647829664 - Nuclear repulsion energy = 40.093400523860424 - Bq nuclear interaction energy = 0.20000068647829664 - Nuclear repulsion energy = 40.093400523860424 - Bq nuclear interaction energy = 0.20000068647829664 + Nuclear repulsion energy = 40.093448123180380 + Bq nuclear interaction energy = 0.20000368013482059 + Nuclear repulsion energy = 40.093448123180380 + Bq nuclear interaction energy = 0.20000368013482059 + Time after variat. SCF: 16.3 + Time prior to 1st pass: 16.3 + Nuclear repulsion energy = 40.093448123180380 + Bq nuclear interaction energy = 0.20000368013482059 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 18 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7897076373 -1.55D+02 5.07D-04 2.25D-04 16.4 + Nuclear repulsion energy = 40.093448123180380 + Bq nuclear interaction energy = 0.20000368013482059 + d= 0,ls=0.0,diis 2 -114.7897597351 -5.21D-05 1.01D-04 6.70D-06 16.4 + Nuclear repulsion energy = 40.093448123180380 + Bq nuclear interaction energy = 0.20000368013482059 + d= 0,ls=0.0,diis 3 -114.7897595205 2.15D-07 5.61D-05 9.36D-06 16.4 + Nuclear repulsion energy = 40.093448123180380 + Bq nuclear interaction energy = 0.20000368013482059 + d= 0,ls=0.0,diis 4 -114.7897606148 -1.09D-06 9.40D-06 1.83D-07 16.5 + Nuclear repulsion energy = 40.093448123180380 + Bq nuclear interaction energy = 0.20000368013482059 + d= 0,ls=0.0,diis 5 -114.7897606323 -1.75D-08 2.76D-06 3.02D-08 16.5 + Nuclear repulsion energy = 40.093448123180380 + Bq nuclear interaction energy = 0.20000368013482059 - Total DFT energy = -114.789760678610 - One electron energy = -236.789043934068 - Coulomb energy = 96.210472286080 - Exchange-Corr. energy = -14.504590240962 - Nuclear repulsion energy = 40.293401210339 + Total DFT energy = -114.789760632265 + One electron energy = -236.789137990397 + Coulomb energy = 96.210519920186 + Exchange-Corr. energy = -14.504594365370 + Nuclear repulsion energy = 40.293451803315 - Numeric. integr. density = 17.999999973676 + Numeric. integr. density = 17.999999975499 - Total iterative time = 1.1s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.093400523860424 - Bq nuclear interaction energy = 0.20000068647829664 + Nuclear repulsion energy = 40.093448123180380 + Bq nuclear interaction energy = 0.20000368013482059 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 2.067100 3.113149 -0.135387 -0.016419 -0.012661 0.011351 - 2 H 3.761190 1.962938 -0.579661 0.004163 0.000905 0.000480 - 3 H 1.722466 4.301915 -1.861026 -0.001921 0.004459 -0.006039 - 4 O 2.695487 4.590866 2.001795 0.008780 0.004911 -0.000762 - 5 H 1.299737 5.789735 2.211659 -0.002681 0.000611 -0.001196 - 6 H_L 0.469313 1.806496 0.149767 0.023603 0.019091 -0.011453 + 1 C 2.067093 3.113156 -0.135387 -0.016415 -0.012666 0.011350 + 2 H 3.761178 1.962968 -0.579669 0.004160 0.000907 0.000482 + 3 H 1.722423 4.301950 -1.860997 -0.001922 0.004460 -0.006037 + 4 O 2.695485 4.590871 2.001795 0.008779 0.004912 -0.000763 + 5 H 1.299733 5.789733 2.211671 -0.002680 0.000610 -0.001196 + 6 H_L 0.469311 1.806499 0.149768 0.023603 0.019092 -0.011453 - Bq nuclear interaction energy = 0.20000068647829664 + Bq nuclear interaction energy = 0.20000368013482059 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -4242,19 +4517,19 @@ mpirun: Forwarding signal 18 to job ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.789760679 (-.301381E+06 kjoule/mol) - quantum energy adjusted -114.789760679 (-.301381E+06 kjoule/mol) - quantum energy internal -114.772675408 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.200000686 (0.525102E+03 kjoule/mol) - Bq-electron energy -0.217085957 (-.569959E+03 kjoule/mol) - classical energy 0.685723430 (0.180037E+04 kjoule/mol) - total qmmm energy -114.104037249 (-.299580E+06 kjoule/mol) + quantum energy -114.789760632 (-.301381E+06 kjoule/mol) + quantum energy adjusted -114.789760632 (-.301381E+06 kjoule/mol) + quantum energy internal -114.772675513 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.200003680 (0.525110E+03 kjoule/mol) + Bq-electron energy -0.217088800 (-.569967E+03 kjoule/mol) + classical energy 0.685723300 (0.180037E+04 kjoule/mol) + total qmmm energy -114.104037333 (-.299580E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -114.10403725 -2.3D-03 0.00971 0.00414 0.09907 0.25996 57.5 +@ 1 -114.10403733 -2.3D-03 0.00971 0.00414 0.09908 0.25998 16.8 Total number of active Bq charges 41 @@ -4262,65 +4537,77 @@ mpirun: Forwarding signal 18 to job disabling frozen_density,esp due to active qm atoms 6 - C 1.097829 1.650291 -0.078965 17 - H 1.991881 1.046543 -0.317159 18 - H 0.919141 2.272509 -0.987102 19 - O 1.430513 2.427705 1.051252 20 - H 0.701890 3.063300 1.180554 21 - H_L 0.254847 0.958537 0.075975 15 + C 1.097829 1.650292 -0.078965 17 + H 1.991876 1.046546 -0.317179 18 + H 0.919126 2.272524 -0.987086 19 + O 1.430529 2.427688 1.051263 20 + H 0.701916 3.063297 1.180570 21 + H_L 0.254849 0.958538 0.075974 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.201498423410584 - Bq nuclear interaction energy = 0.19716530963279871 + Nuclear repulsion energy = 40.201450340234956 + Bq nuclear interaction energy = 0.19717129557269189 Caching 1-el integrals - Nuclear repulsion energy = 40.201498423410584 - Bq nuclear interaction energy = 0.19716530963279871 - Nuclear repulsion energy = 40.201498423410584 - Bq nuclear interaction energy = 0.19716530963279871 - Time after variat. SCF: 57.6 - Time prior to 1st pass: 57.6 - Nuclear repulsion energy = 40.201498423410584 - Bq nuclear interaction energy = 0.19716530963279871 - Nuclear repulsion energy = 40.201498423410584 - Bq nuclear interaction energy = 0.19716530963279871 - Nuclear repulsion energy = 40.201498423410584 - Bq nuclear interaction energy = 0.19716530963279871 - Nuclear repulsion energy = 40.201498423410584 - Bq nuclear interaction energy = 0.19716530963279871 - Nuclear repulsion energy = 40.201498423410584 - Bq nuclear interaction energy = 0.19716530963279871 - Nuclear repulsion energy = 40.201498423410584 - Bq nuclear interaction energy = 0.19716530963279871 + Nuclear repulsion energy = 40.201450340234956 + Bq nuclear interaction energy = 0.19717129557269189 + Nuclear repulsion energy = 40.201450340234956 + Bq nuclear interaction energy = 0.19717129557269189 + Time after variat. SCF: 16.9 + Time prior to 1st pass: 16.9 + Nuclear repulsion energy = 40.201450340234956 + Bq nuclear interaction energy = 0.19717129557269189 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 88 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7898728102 -1.55D+02 6.54D-04 3.47D-04 16.9 + Nuclear repulsion energy = 40.201450340234956 + Bq nuclear interaction energy = 0.19717129557269189 + d= 0,ls=0.0,diis 2 -114.7899266320 -5.38D-05 2.97D-04 8.52D-05 17.0 + Nuclear repulsion energy = 40.201450340234956 + Bq nuclear interaction energy = 0.19717129557269189 + d= 0,ls=0.0,diis 3 -114.7899298667 -3.23D-06 1.35D-04 6.33D-05 17.0 + Nuclear repulsion energy = 40.201450340234956 + Bq nuclear interaction energy = 0.19717129557269189 + d= 0,ls=0.0,diis 4 -114.7899369296 -7.06D-06 1.77D-05 9.25D-07 17.0 + Nuclear repulsion energy = 40.201450340234956 + Bq nuclear interaction energy = 0.19717129557269189 + d= 0,ls=0.0,diis 5 -114.7899369929 -6.33D-08 7.09D-06 2.63D-07 17.1 + Nuclear repulsion energy = 40.201450340234956 + Bq nuclear interaction energy = 0.19717129557269189 - Total DFT energy = -114.789936837826 - One electron energy = -236.994705251620 - Coulomb energy = 96.318610709880 - Exchange-Corr. energy = -14.512506029129 - Nuclear repulsion energy = 40.398663733043 + Total DFT energy = -114.789936992883 + One electron energy = -236.994619663372 + Coulomb energy = 96.318566063130 + Exchange-Corr. energy = -14.512505028449 + Nuclear repulsion energy = 40.398621635808 - Numeric. integr. density = 17.999999480050 + Numeric. integr. density = 17.999999481248 - Total iterative time = 1.1s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.201498423410584 - Bq nuclear interaction energy = 0.19716530963279871 - Bq nuclear interaction energy = 0.19716530963279871 + Nuclear repulsion energy = 40.201450340234956 + Bq nuclear interaction energy = 0.19717129557269189 + Bq nuclear interaction energy = 0.19717129557269189 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.789936838 (-.301381E+06 kjoule/mol) - quantum energy adjusted -114.789936838 (-.301381E+06 kjoule/mol) - quantum energy internal -114.772810214 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.197165310 (0.517658E+03 kjoule/mol) - Bq-electron energy -0.214291933 (-.562623E+03 kjoule/mol) - classical energy 0.685654565 (0.180019E+04 kjoule/mol) - total qmmm energy -114.104282273 (-.299581E+06 kjoule/mol) + quantum energy -114.789936993 (-.301381E+06 kjoule/mol) + quantum energy adjusted -114.789936993 (-.301381E+06 kjoule/mol) + quantum energy internal -114.772810174 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.197171296 (0.517673E+03 kjoule/mol) + Bq-electron energy -0.214298115 (-.562640E+03 kjoule/mol) + classical energy 0.685654601 (0.180019E+04 kjoule/mol) + total qmmm energy -114.104282392 (-.299581E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: @@ -4339,12 +4626,12 @@ mpirun: Forwarding signal 18 to job No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.09889236 1.65106346 -0.08092796 - 2 H 1.0000 1.99229546 1.04863363 -0.31995063 - 3 H 1.0000 0.92119129 2.27144588 -0.98771549 - 4 O 8.0000 1.43161772 2.42725532 1.04909295 - 5 H 1.0000 0.70566940 3.06316715 1.18328639 - 6 C -0.0249 -0.08912361 0.67527481 0.13913354 + 1 C 6.0000 1.09889383 1.65106434 -0.08092937 + 2 H 1.0000 1.99229074 1.04863480 -0.31997724 + 3 H 1.0000 0.92118017 2.27145860 -0.98769984 + 4 O 8.0000 1.43163945 2.42723311 1.04910645 + 5 H 1.0000 0.70570468 3.06316315 1.18330709 + 6 C -0.0249 -0.08911868 0.67527480 0.13913306 Atomic Mass ----------- @@ -4354,79 +4641,90 @@ mpirun: Forwarding signal 18 to job O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.4303324152 + Effective nuclear repulsion energy (a.u.) 34.4302719247 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 40.9459613882 67.4459373979 14.7008052373 + 40.9463431535 67.4456303174 14.7010118597 Total number of active Bq charges 41 frozen_density,esp T T disabling frozen_density,esp due to active qm atoms 6 - C 1.098892 1.651063 -0.080928 17 - H 1.992295 1.048634 -0.319951 18 - H 0.921191 2.271446 -0.987715 19 - O 1.431618 2.427255 1.049093 20 - H 0.705669 3.063167 1.183286 21 - H_L 0.256589 0.959229 0.075096 15 + C 1.098894 1.651064 -0.080929 17 + H 1.992291 1.048635 -0.319977 18 + H 0.921180 2.271459 -0.987700 19 + O 1.431639 2.427233 1.049106 20 + H 0.705705 3.063163 1.183307 21 + H_L 0.256593 0.959230 0.075095 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.230234841456785 - Bq nuclear interaction energy = 0.19640360588078531 + Nuclear repulsion energy = 40.230177555163039 + Bq nuclear interaction energy = 0.19640993854241889 Caching 1-el integrals - Nuclear repulsion energy = 40.230234841456785 - Bq nuclear interaction energy = 0.19640360588078531 - Nuclear repulsion energy = 40.230234841456785 - Bq nuclear interaction energy = 0.19640360588078531 - Time after variat. SCF: 58.7 - Time prior to 1st pass: 58.7 - Nuclear repulsion energy = 40.230234841456785 - Bq nuclear interaction energy = 0.19640360588078531 - Nuclear repulsion energy = 40.230234841456785 - Bq nuclear interaction energy = 0.19640360588078531 - Nuclear repulsion energy = 40.230234841456785 - Bq nuclear interaction energy = 0.19640360588078531 - Nuclear repulsion energy = 40.230234841456785 - Bq nuclear interaction energy = 0.19640360588078531 - Nuclear repulsion energy = 40.230234841456785 - Bq nuclear interaction energy = 0.19640360588078531 + Nuclear repulsion energy = 40.230177555163039 + Bq nuclear interaction energy = 0.19640993854241889 + Nuclear repulsion energy = 40.230177555163039 + Bq nuclear interaction energy = 0.19640993854241889 + Time after variat. SCF: 17.3 + Time prior to 1st pass: 17.3 + Nuclear repulsion energy = 40.230177555163039 + Bq nuclear interaction energy = 0.19640993854241889 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 88 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7899428060 -1.55D+02 1.75D-04 2.49D-05 17.4 + Nuclear repulsion energy = 40.230177555163039 + Bq nuclear interaction energy = 0.19640993854241889 + d= 0,ls=0.0,diis 2 -114.7899466879 -3.88D-06 7.86D-05 6.03D-06 17.4 + Nuclear repulsion energy = 40.230177555163039 + Bq nuclear interaction energy = 0.19640993854241889 + d= 0,ls=0.0,diis 3 -114.7899469228 -2.35D-07 3.56D-05 4.41D-06 17.4 + Nuclear repulsion energy = 40.230177555163039 + Bq nuclear interaction energy = 0.19640993854241889 + d= 0,ls=0.0,diis 4 -114.7899474242 -5.01D-07 4.39D-06 5.37D-08 17.5 + Nuclear repulsion energy = 40.230177555163039 + Bq nuclear interaction energy = 0.19640993854241889 - Total DFT energy = -114.789947202786 - One electron energy = -237.050109125277 - Coulomb energy = 96.348240607436 - Exchange-Corr. energy = -14.514717132283 - Nuclear repulsion energy = 40.426638447338 + Total DFT energy = -114.789947424216 + One electron energy = -237.050007500376 + Coulomb energy = 96.348188618267 + Exchange-Corr. energy = -14.514716035813 + Nuclear repulsion energy = 40.426587493705 - Numeric. integr. density = 17.999999346822 + Numeric. integr. density = 17.999999348020 - Total iterative time = 0.9s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.230234841456785 - Bq nuclear interaction energy = 0.19640360588078531 + Nuclear repulsion energy = 40.230177555163039 + Bq nuclear interaction energy = 0.19640993854241889 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 2.076605 3.120058 -0.152932 -0.014600 -0.011076 0.007348 - 2 H 3.764892 1.981630 -0.604619 0.001605 0.003117 0.000486 - 3 H 1.740799 4.292410 -1.866512 -0.000015 0.000505 -0.001410 - 4 O 2.705365 4.586847 1.982498 0.002500 0.006623 -0.003119 - 5 H 1.333522 5.788547 2.236087 0.001833 -0.001746 -0.000031 - 6 H_L 0.484883 1.812681 0.141910 0.024380 0.019946 -0.010897 + 1 C 2.076608 3.120059 -0.152934 -0.014602 -0.011075 0.007344 + 2 H 3.764884 1.981632 -0.604669 0.001605 0.003117 0.000485 + 3 H 1.740778 4.292434 -1.866482 -0.000015 0.000503 -0.001408 + 4 O 2.705406 4.586805 1.982524 0.002502 0.006622 -0.003117 + 5 H 1.333588 5.788539 2.236126 0.001831 -0.001744 -0.000030 + 6 H_L 0.484890 1.812681 0.141909 0.024381 0.019947 -0.010898 - Bq nuclear interaction energy = 0.19640360588078531 + Bq nuclear interaction energy = 0.19640993854241889 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -4439,19 +4737,19 @@ mpirun: Forwarding signal 18 to job ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.789947203 (-.301381E+06 kjoule/mol) - quantum energy adjusted -114.789947203 (-.301381E+06 kjoule/mol) - quantum energy internal -114.772808270 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.196403606 (0.515658E+03 kjoule/mol) - Bq-electron energy -0.213542538 (-.560656E+03 kjoule/mol) - classical energy 0.685653282 (0.180018E+04 kjoule/mol) - total qmmm energy -114.104293921 (-.299581E+06 kjoule/mol) + quantum energy -114.789947424 (-.301381E+06 kjoule/mol) + quantum energy adjusted -114.789947424 (-.301381E+06 kjoule/mol) + quantum energy internal -114.772808198 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.196409939 (0.515674E+03 kjoule/mol) + Bq-electron energy -0.213549165 (-.560673E+03 kjoule/mol) + classical energy 0.685653371 (0.180018E+04 kjoule/mol) + total qmmm energy -114.104294053 (-.299581E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -114.10429392 -2.6D-04 0.00358 0.00159 0.01579 0.03378 60.5 +@ 2 -114.10429405 -2.6D-04 0.00358 0.00159 0.01581 0.03386 17.7 Total number of active Bq charges 41 @@ -4459,65 +4757,77 @@ mpirun: Forwarding signal 18 to job disabling frozen_density,esp due to active qm atoms 6 - C 1.103162 1.649485 -0.080632 17 - H 1.994850 1.044272 -0.324311 18 - H 0.924769 2.274497 -0.982188 19 - O 1.436234 2.415617 1.058444 20 - H 0.715659 3.064141 1.186733 21 - H_L 0.259512 0.959144 0.074772 15 + C 1.103159 1.649488 -0.080629 17 + H 1.994846 1.044280 -0.324318 18 + H 0.924757 2.274508 -0.982179 19 + O 1.436235 2.415614 1.058449 20 + H 0.715663 3.064137 1.186741 21 + H_L 0.259512 0.959145 0.074773 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.184768953635711 - Bq nuclear interaction energy = 0.19830654787454191 + Nuclear repulsion energy = 40.184789689730643 + Bq nuclear interaction energy = 0.19831059018155453 Caching 1-el integrals - Nuclear repulsion energy = 40.184768953635711 - Bq nuclear interaction energy = 0.19830654787454191 - Nuclear repulsion energy = 40.184768953635711 - Bq nuclear interaction energy = 0.19830654787454191 - Time after variat. SCF: 60.5 - Time prior to 1st pass: 60.5 - Nuclear repulsion energy = 40.184768953635711 - Bq nuclear interaction energy = 0.19830654787454191 - Nuclear repulsion energy = 40.184768953635711 - Bq nuclear interaction energy = 0.19830654787454191 - Nuclear repulsion energy = 40.184768953635711 - Bq nuclear interaction energy = 0.19830654787454191 - Nuclear repulsion energy = 40.184768953635711 - Bq nuclear interaction energy = 0.19830654787454191 - Nuclear repulsion energy = 40.184768953635711 - Bq nuclear interaction energy = 0.19830654787454191 - Nuclear repulsion energy = 40.184768953635711 - Bq nuclear interaction energy = 0.19830654787454191 + Nuclear repulsion energy = 40.184789689730643 + Bq nuclear interaction energy = 0.19831059018155453 + Nuclear repulsion energy = 40.184789689730643 + Bq nuclear interaction energy = 0.19831059018155453 + Time after variat. SCF: 17.8 + Time prior to 1st pass: 17.8 + Nuclear repulsion energy = 40.184789689730643 + Bq nuclear interaction energy = 0.19831059018155453 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 88 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7900855923 -1.55D+02 6.75D-04 3.07D-04 17.9 + Nuclear repulsion energy = 40.184789689730643 + Bq nuclear interaction energy = 0.19831059018155453 + d= 0,ls=0.0,diis 2 -114.7901469164 -6.13D-05 1.88D-04 3.36D-05 17.9 + Nuclear repulsion energy = 40.184789689730643 + Bq nuclear interaction energy = 0.19831059018155453 + d= 0,ls=0.0,diis 3 -114.7901439233 2.99D-06 1.20D-04 6.91D-05 18.0 + Nuclear repulsion energy = 40.184789689730643 + Bq nuclear interaction energy = 0.19831059018155453 + d= 0,ls=0.0,diis 4 -114.7901500214 -6.10D-06 1.25D-05 3.83D-07 18.0 + Nuclear repulsion energy = 40.184789689730643 + Bq nuclear interaction energy = 0.19831059018155453 + d= 0,ls=0.0,diis 5 -114.7901500586 -3.72D-08 3.48D-06 3.67D-08 18.0 + Nuclear repulsion energy = 40.184789689730643 + Bq nuclear interaction energy = 0.19831059018155453 - Total DFT energy = -114.790150058561 - One electron energy = -236.967603027763 - Coulomb energy = 96.306738061583 - Exchange-Corr. energy = -14.512360593891 - Nuclear repulsion energy = 40.383075501510 + Total DFT energy = -114.790150058603 + One electron energy = -236.967644290106 + Coulomb energy = 96.306755747290 + Exchange-Corr. energy = -14.512361795699 + Nuclear repulsion energy = 40.383100279912 - Numeric. integr. density = 17.999999505088 + Numeric. integr. density = 17.999999506154 - Total iterative time = 1.1s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.184768953635711 - Bq nuclear interaction energy = 0.19830654787454191 - Bq nuclear interaction energy = 0.19830654787454191 + Nuclear repulsion energy = 40.184789689730643 + Bq nuclear interaction energy = 0.19831059018155453 + Bq nuclear interaction energy = 0.19831059018155453 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ quantum energy -114.790150059 (-.301382E+06 kjoule/mol) quantum energy adjusted -114.790150059 (-.301382E+06 kjoule/mol) - quantum energy internal -114.772793709 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.198306548 (0.520654E+03 kjoule/mol) - Bq-electron energy -0.215662898 (-.566223E+03 kjoule/mol) - classical energy 0.685807938 (0.180059E+04 kjoule/mol) - total qmmm energy -114.104342121 (-.299581E+06 kjoule/mol) + quantum energy internal -114.772793718 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.198310590 (0.520664E+03 kjoule/mol) + Bq-electron energy -0.215666931 (-.566234E+03 kjoule/mol) + classical energy 0.685807831 (0.180059E+04 kjoule/mol) + total qmmm energy -114.104342228 (-.299581E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: @@ -4536,12 +4846,12 @@ mpirun: Forwarding signal 18 to job No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.10413392 1.64912566 -0.08056429 - 2 H 1.0000 1.99543103 1.04327933 -0.32530359 - 3 H 1.0000 0.92558397 2.27519200 -0.98092923 - 4 O 8.0000 1.43728436 2.41296766 1.06057293 - 5 H 1.0000 0.71793336 3.06436241 1.18751814 - 6 C -0.0249 -0.08621413 0.67592291 0.13842404 + 1 C 6.0000 1.10413603 1.64912714 -0.08055987 + 2 H 1.0000 1.99543130 1.04328207 -0.32531256 + 3 H 1.0000 0.92557652 2.27520584 -0.98091443 + 4 O 8.0000 1.43728807 2.41295280 1.06058901 + 5 H 1.0000 0.71794310 3.06435944 1.18752713 + 6 C -0.0249 -0.08621047 0.67592314 0.13842308 Atomic Mass ----------- @@ -4551,79 +4861,90 @@ mpirun: Forwarding signal 18 to job O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.3714306903 + Effective nuclear repulsion energy (a.u.) 34.3714003771 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 41.1283242225 67.2071569531 14.8892195017 + 41.1284089520 67.2069749769 14.8895408564 Total number of active Bq charges 41 frozen_density,esp T T disabling frozen_density,esp due to active qm atoms 6 - C 1.104134 1.649126 -0.080564 17 - H 1.995431 1.043279 -0.325304 18 - H 0.925584 2.275192 -0.980929 19 - O 1.437284 2.412968 1.060573 20 - H 0.717933 3.064362 1.187518 21 - H_L 0.260177 0.959125 0.074698 15 + C 1.104136 1.649127 -0.080560 17 + H 1.995431 1.043282 -0.325313 18 + H 0.925577 2.275206 -0.980914 19 + O 1.437288 2.412953 1.060589 20 + H 0.717943 3.064359 1.187527 21 + H_L 0.260180 0.959126 0.074699 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.174013613066990 - Bq nuclear interaction energy = 0.19874147674395570 + Nuclear repulsion energy = 40.173988880026755 + Bq nuclear interaction energy = 0.19874758260551170 Caching 1-el integrals - Nuclear repulsion energy = 40.174013613066990 - Bq nuclear interaction energy = 0.19874147674395570 - Nuclear repulsion energy = 40.174013613066990 - Bq nuclear interaction energy = 0.19874147674395570 - Time after variat. SCF: 61.7 - Time prior to 1st pass: 61.7 - Nuclear repulsion energy = 40.174013613066990 - Bq nuclear interaction energy = 0.19874147674395570 - Nuclear repulsion energy = 40.174013613066990 - Bq nuclear interaction energy = 0.19874147674395570 - Nuclear repulsion energy = 40.174013613066990 - Bq nuclear interaction energy = 0.19874147674395570 - Nuclear repulsion energy = 40.174013613066990 - Bq nuclear interaction energy = 0.19874147674395570 - Nuclear repulsion energy = 40.174013613066990 - Bq nuclear interaction energy = 0.19874147674395570 + Nuclear repulsion energy = 40.173988880026755 + Bq nuclear interaction energy = 0.19874758260551170 + Nuclear repulsion energy = 40.173988880026755 + Bq nuclear interaction energy = 0.19874758260551170 + Time after variat. SCF: 18.2 + Time prior to 1st pass: 18.2 + Nuclear repulsion energy = 40.173988880026755 + Bq nuclear interaction energy = 0.19874758260551170 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 88 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7901866309 -1.55D+02 1.55D-04 1.61D-05 18.3 + Nuclear repulsion energy = 40.173988880026755 + Bq nuclear interaction energy = 0.19874758260551170 + d= 0,ls=0.0,diis 2 -114.7901898353 -3.20D-06 4.48D-05 1.93D-06 18.3 + Nuclear repulsion energy = 40.173988880026755 + Bq nuclear interaction energy = 0.19874758260551170 + d= 0,ls=0.0,diis 3 -114.7901896736 1.62D-07 2.84D-05 3.84D-06 18.4 + Nuclear repulsion energy = 40.173988880026755 + Bq nuclear interaction energy = 0.19874758260551170 + d= 0,ls=0.0,diis 4 -114.7901900126 -3.39D-07 2.92D-06 2.08D-08 18.4 + Nuclear repulsion energy = 40.173988880026755 + Bq nuclear interaction energy = 0.19874758260551170 - Total DFT energy = -114.790189815398 - One electron energy = -236.948618244849 - Coulomb energy = 96.297525990224 - Exchange-Corr. energy = -14.511852650584 - Nuclear repulsion energy = 40.372755089811 + Total DFT energy = -114.790190012642 + One electron energy = -236.948578025828 + Coulomb energy = 96.297502710192 + Exchange-Corr. energy = -14.511851159638 + Nuclear repulsion energy = 40.372736462632 - Numeric. integr. density = 17.999999551449 + Numeric. integr. density = 17.999999553533 - Total iterative time = 0.9s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.174013613066990 - Bq nuclear interaction energy = 0.19874147674395570 + Nuclear repulsion energy = 40.173988880026755 + Bq nuclear interaction energy = 0.19874758260551170 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 2.086511 3.116396 -0.152244 -0.014874 -0.009786 0.005042 - 2 H 3.770818 1.971512 -0.614735 0.002153 0.002401 0.000166 - 3 H 1.749100 4.299489 -1.853687 -0.000122 -0.000341 -0.000864 - 4 O 2.716074 4.559848 2.004192 0.005201 0.004117 -0.001976 - 5 H 1.356697 5.790805 2.244084 -0.001078 0.001007 0.000427 - 6 H_L 0.491664 1.812483 0.141160 0.024452 0.019976 -0.010342 + 1 C 2.086515 3.116398 -0.152236 -0.014874 -0.009785 0.005041 + 2 H 3.770818 1.971517 -0.614752 0.002154 0.002400 0.000166 + 3 H 1.749086 4.299516 -1.853659 -0.000123 -0.000341 -0.000864 + 4 O 2.716081 4.559820 2.004223 0.005202 0.004115 -0.001975 + 5 H 1.356716 5.790800 2.244101 -0.001080 0.001009 0.000427 + 6 H_L 0.491670 1.812484 0.141161 0.024452 0.019977 -0.010342 - Bq nuclear interaction energy = 0.19874147674395570 + Bq nuclear interaction energy = 0.19874758260551170 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -4636,19 +4957,19 @@ mpirun: Forwarding signal 18 to job ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.790189815 (-.301382E+06 kjoule/mol) - quantum energy adjusted -114.790189815 (-.301382E+06 kjoule/mol) - quantum energy internal -114.772784233 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.198741477 (0.521796E+03 kjoule/mol) - Bq-electron energy -0.216147059 (-.567494E+03 kjoule/mol) - classical energy 0.685846202 (0.180069E+04 kjoule/mol) - total qmmm energy -114.104343613 (-.299581E+06 kjoule/mol) + quantum energy -114.790190013 (-.301382E+06 kjoule/mol) + quantum energy adjusted -114.790190013 (-.301382E+06 kjoule/mol) + quantum energy internal -114.772784215 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.198747583 (0.521812E+03 kjoule/mol) + Bq-electron energy -0.216153381 (-.567511E+03 kjoule/mol) + classical energy 0.685846277 (0.180069E+04 kjoule/mol) + total qmmm energy -114.104343736 (-.299581E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -114.10434361 -5.0D-05 0.00322 0.00110 0.01199 0.02700 63.6 +@ 3 -114.10434374 -5.0D-05 0.00322 0.00110 0.01198 0.02699 18.7 Total number of active Bq charges 41 @@ -4656,69 +4977,81 @@ mpirun: Forwarding signal 18 to job disabling frozen_density,esp due to active qm atoms 6 - C 1.102487 1.651905 -0.078057 17 - H 1.997796 1.049056 -0.311722 18 - H 0.926969 2.275378 -0.980910 19 - O 1.420112 2.420165 1.062379 20 - H 0.696095 3.066116 1.179801 21 - H_L 0.259255 0.960629 0.075369 15 + C 1.102489 1.651908 -0.078054 17 + H 1.997800 1.049063 -0.311717 18 + H 0.926966 2.275388 -0.980902 19 + O 1.420100 2.420161 1.062387 20 + H 0.696083 3.066114 1.179801 21 + H_L 0.259258 0.960631 0.075369 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.215889079745445 - Bq nuclear interaction energy = 0.19834563813430950 + Nuclear repulsion energy = 40.215938439516293 + Bq nuclear interaction energy = 0.19834898920287727 Caching 1-el integrals - Nuclear repulsion energy = 40.215889079745445 - Bq nuclear interaction energy = 0.19834563813430950 - Nuclear repulsion energy = 40.215889079745445 - Bq nuclear interaction energy = 0.19834563813430950 - Time after variat. SCF: 63.6 - Time prior to 1st pass: 63.6 - Nuclear repulsion energy = 40.215889079745445 - Bq nuclear interaction energy = 0.19834563813430950 - Nuclear repulsion energy = 40.215889079745445 - Bq nuclear interaction energy = 0.19834563813430950 - Nuclear repulsion energy = 40.215889079745445 - Bq nuclear interaction energy = 0.19834563813430950 - Nuclear repulsion energy = 40.215889079745445 - Bq nuclear interaction energy = 0.19834563813430950 - Nuclear repulsion energy = 40.215889079745445 - Bq nuclear interaction energy = 0.19834563813430950 - Nuclear repulsion energy = 40.215889079745445 - Bq nuclear interaction energy = 0.19834563813430950 + Nuclear repulsion energy = 40.215938439516293 + Bq nuclear interaction energy = 0.19834898920287727 + Nuclear repulsion energy = 40.215938439516293 + Bq nuclear interaction energy = 0.19834898920287727 + Time after variat. SCF: 18.8 + Time prior to 1st pass: 18.8 + Nuclear repulsion energy = 40.215938439516293 + Bq nuclear interaction energy = 0.19834898920287727 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 18 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7901364535 -1.55D+02 5.08D-04 2.97D-04 18.8 + Nuclear repulsion energy = 40.215938439516293 + Bq nuclear interaction energy = 0.19834898920287727 + d= 0,ls=0.0,diis 2 -114.7902021480 -6.57D-05 1.18D-04 1.12D-05 18.9 + Nuclear repulsion energy = 40.215938439516293 + Bq nuclear interaction energy = 0.19834898920287727 + d= 0,ls=0.0,diis 3 -114.7902014788 6.69D-07 7.55D-05 1.93D-05 18.9 + Nuclear repulsion energy = 40.215938439516293 + Bq nuclear interaction energy = 0.19834898920287727 + d= 0,ls=0.0,diis 4 -114.7902033157 -1.84D-06 1.27D-05 5.70D-07 18.9 + Nuclear repulsion energy = 40.215938439516293 + Bq nuclear interaction energy = 0.19834898920287727 + d= 0,ls=0.0,diis 5 -114.7902033600 -4.43D-08 4.02D-06 7.22D-08 19.0 + Nuclear repulsion energy = 40.215938439516293 + Bq nuclear interaction energy = 0.19834898920287727 - Total DFT energy = -114.790203240854 - One electron energy = -237.028682488606 - Coulomb energy = 96.338036225384 - Exchange-Corr. energy = -14.513791695513 - Nuclear repulsion energy = 40.414234717880 + Total DFT energy = -114.790203360024 + One electron energy = -237.028782502088 + Coulomb energy = 96.338085287580 + Exchange-Corr. energy = -14.513793574235 + Nuclear repulsion energy = 40.414287428719 - Numeric. integr. density = 17.999999478808 + Numeric. integr. density = 17.999999480105 - Total iterative time = 1.1s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.215889079745445 - Bq nuclear interaction energy = 0.19834563813430950 - Bq nuclear interaction energy = 0.19834563813430950 + Nuclear repulsion energy = 40.215938439516293 + Bq nuclear interaction energy = 0.19834898920287727 + Bq nuclear interaction energy = 0.19834898920287727 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.790203241 (-.301382E+06 kjoule/mol) - quantum energy adjusted -114.790203241 (-.301382E+06 kjoule/mol) - quantum energy internal -114.772845526 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.198345638 (0.520756E+03 kjoule/mol) - Bq-electron energy -0.215703353 (-.566329E+03 kjoule/mol) - classical energy 0.685820790 (0.180062E+04 kjoule/mol) - total qmmm energy -114.104382451 (-.299581E+06 kjoule/mol) + quantum energy -114.790203360 (-.301382E+06 kjoule/mol) + quantum energy adjusted -114.790203360 (-.301382E+06 kjoule/mol) + quantum energy internal -114.772845595 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.198348989 (0.520765E+03 kjoule/mol) + Bq-electron energy -0.215706754 (-.566338E+03 kjoule/mol) + classical energy 0.685820781 (0.180062E+04 kjoule/mol) + total qmmm energy -114.104382579 (-.299581E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: - step= 1.00 grad=-5.8D-05 hess= 2.0D-05 energy= -114.104382 mode=downhill + step= 1.00 grad=-5.8D-05 hess= 2.0D-05 energy= -114.104383 mode=downhill new step= 1.49 predicted energy= -114.104387 -------- @@ -4733,12 +5066,12 @@ mpirun: Forwarding signal 18 to job No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.10167575 1.65327422 -0.07682259 - 2 H 1.0000 1.99895994 1.05190120 -0.30503431 - 3 H 1.0000 0.92765135 2.27546966 -0.98090041 - 4 O 8.0000 1.41165548 2.42370916 1.06326867 - 5 H 1.0000 0.68534063 3.06698011 1.17600113 - 6 C -0.0249 -0.08714677 0.67738679 0.13830004 + 1 C 6.0000 1.10167989 1.65327305 -0.07682331 + 2 H 1.0000 1.99896231 1.05190104 -0.30504301 + 3 H 1.0000 0.92764856 2.27547687 -0.98089558 + 4 O 8.0000 1.41166364 2.42369974 1.06327028 + 5 H 1.0000 0.68535282 3.06697477 1.17600938 + 6 C -0.0249 -0.08714249 0.67738643 0.13829868 Atomic Mass ----------- @@ -4748,79 +5081,90 @@ mpirun: Forwarding signal 18 to job O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.4250277272 + Effective nuclear repulsion energy (a.u.) 34.4250469387 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 40.6620281517 67.4382783671 14.9889977090 + 40.6622205033 67.4381259555 14.9890222044 Total number of active Bq charges 41 frozen_density,esp T T disabling frozen_density,esp due to active qm atoms 6 - C 1.101676 1.653274 -0.076823 17 - H 1.998960 1.051901 -0.305034 18 - H 0.927651 2.275470 -0.980900 19 - O 1.411655 2.423709 1.063269 20 - H 0.685341 3.066980 1.176001 21 - H_L 0.258801 0.961370 0.075699 15 + C 1.101680 1.653273 -0.076823 17 + H 1.998962 1.051901 -0.305043 18 + H 0.927649 2.275477 -0.980896 19 + O 1.411664 2.423700 1.063270 20 + H 0.685353 3.066975 1.176009 21 + H_L 0.258805 0.961369 0.075698 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.234980142028007 - Bq nuclear interaction energy = 0.19815124635329689 + Nuclear repulsion energy = 40.235003252155785 + Bq nuclear interaction energy = 0.19815387922634414 Caching 1-el integrals - Nuclear repulsion energy = 40.234980142028007 - Bq nuclear interaction energy = 0.19815124635329689 - Nuclear repulsion energy = 40.234980142028007 - Bq nuclear interaction energy = 0.19815124635329689 - Time after variat. SCF: 64.8 - Time prior to 1st pass: 64.8 - Nuclear repulsion energy = 40.234980142028007 - Bq nuclear interaction energy = 0.19815124635329689 - Nuclear repulsion energy = 40.234980142028007 - Bq nuclear interaction energy = 0.19815124635329689 - Nuclear repulsion energy = 40.234980142028007 - Bq nuclear interaction energy = 0.19815124635329689 - Nuclear repulsion energy = 40.234980142028007 - Bq nuclear interaction energy = 0.19815124635329689 - Nuclear repulsion energy = 40.234980142028007 - Bq nuclear interaction energy = 0.19815124635329689 + Nuclear repulsion energy = 40.235003252155785 + Bq nuclear interaction energy = 0.19815387922634414 + Nuclear repulsion energy = 40.235003252155785 + Bq nuclear interaction energy = 0.19815387922634414 + Time after variat. SCF: 19.2 + Time prior to 1st pass: 19.2 + Nuclear repulsion energy = 40.235003252155785 + Bq nuclear interaction energy = 0.19815387922634414 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 18 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7901857247 -1.55D+02 2.49D-04 7.15D-05 19.2 + Nuclear repulsion energy = 40.235003252155785 + Bq nuclear interaction energy = 0.19815387922634414 + d= 0,ls=0.0,diis 2 -114.7902015954 -1.59D-05 5.48D-05 2.40D-06 19.3 + Nuclear repulsion energy = 40.235003252155785 + Bq nuclear interaction energy = 0.19815387922634414 + d= 0,ls=0.0,diis 3 -114.7902014553 1.40D-07 3.51D-05 4.13D-06 19.3 + Nuclear repulsion energy = 40.235003252155785 + Bq nuclear interaction energy = 0.19815387922634414 + d= 0,ls=0.0,diis 4 -114.7902018467 -3.91D-07 6.05D-06 1.32D-07 19.3 + Nuclear repulsion energy = 40.235003252155785 + Bq nuclear interaction energy = 0.19815387922634414 - Total DFT energy = -114.790201770945 - One electron energy = -237.065277647964 - Coulomb energy = 96.356651655196 - Exchange-Corr. energy = -14.514707166558 - Nuclear repulsion energy = 40.433131388381 + Total DFT energy = -114.790201846739 + One electron energy = -237.065324240348 + Coulomb energy = 96.356672794871 + Exchange-Corr. energy = -14.514707532644 + Nuclear repulsion energy = 40.433157131382 - Numeric. integr. density = 17.999999443932 + Numeric. integr. density = 17.999999445804 - Total iterative time = 0.9s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.234980142028007 - Bq nuclear interaction energy = 0.19815124635329689 + Nuclear repulsion energy = 40.235003252155785 + Bq nuclear interaction energy = 0.19815387922634414 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 2.081865 3.124235 -0.145174 -0.013370 -0.009701 0.005120 - 2 H 3.777487 1.987805 -0.576431 0.001763 0.002790 0.000654 - 3 H 1.753007 4.300014 -1.853633 -0.000351 0.000068 -0.000573 - 4 O 2.667642 4.580146 2.009286 0.003258 0.004019 -0.002972 - 5 H 1.295106 5.795752 2.222320 -0.000015 -0.000269 -0.000225 - 6 H_L 0.489062 1.816726 0.143051 0.024323 0.020523 -0.009520 + 1 C 2.081873 3.124233 -0.145175 -0.013369 -0.009701 0.005121 + 2 H 3.777491 1.987805 -0.576448 0.001763 0.002790 0.000655 + 3 H 1.753002 4.300028 -1.853624 -0.000351 0.000069 -0.000574 + 4 O 2.667657 4.580128 2.009289 0.003257 0.004018 -0.002973 + 5 H 1.295129 5.795742 2.222335 -0.000015 -0.000269 -0.000225 + 6 H_L 0.489070 1.816725 0.143049 0.024324 0.020524 -0.009520 - Bq nuclear interaction energy = 0.19815124635329689 + Bq nuclear interaction energy = 0.19815387922634414 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -4833,19 +5177,19 @@ mpirun: Forwarding signal 18 to job ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.790201771 (-.301382E+06 kjoule/mol) - quantum energy adjusted -114.790201771 (-.301382E+06 kjoule/mol) - quantum energy internal -114.772867947 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.198151246 (0.520246E+03 kjoule/mol) - Bq-electron energy -0.215485070 (-.565756E+03 kjoule/mol) - classical energy 0.685814155 (0.180061E+04 kjoule/mol) - total qmmm energy -114.104387616 (-.299581E+06 kjoule/mol) + quantum energy -114.790201847 (-.301382E+06 kjoule/mol) + quantum energy adjusted -114.790201847 (-.301382E+06 kjoule/mol) + quantum energy internal -114.772867979 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.198153879 (0.520253E+03 kjoule/mol) + Bq-electron energy -0.215487747 (-.565763E+03 kjoule/mol) + classical energy 0.685814124 (0.180060E+04 kjoule/mol) + total qmmm energy -114.104387722 (-.299581E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -114.10438762 -4.4D-05 0.00160 0.00066 0.02238 0.06159 66.5 +@ 4 -114.10438772 -4.4D-05 0.00160 0.00066 0.02237 0.06159 19.6 Total number of active Bq charges 41 @@ -4853,63 +5197,74 @@ mpirun: Forwarding signal 18 to job disabling frozen_density,esp due to active qm atoms 6 - C 1.102152 1.652449 -0.076922 17 - H 2.000623 1.049901 -0.301344 18 - H 0.930560 2.272164 -0.983085 19 - O 1.410014 2.424804 1.061607 20 - H 0.682820 3.067258 1.174696 21 - H_L 0.258703 0.961152 0.075806 15 + C 1.102154 1.652449 -0.076922 17 + H 2.000624 1.049903 -0.301353 18 + H 0.930556 2.272171 -0.983079 19 + O 1.410021 2.424795 1.061611 20 + H 0.682832 3.067252 1.174705 21 + H_L 0.258706 0.961152 0.075805 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.241081922962138 - Bq nuclear interaction energy = 0.19764087934559466 + Nuclear repulsion energy = 40.241093685465529 + Bq nuclear interaction energy = 0.19764417639302778 Caching 1-el integrals - Nuclear repulsion energy = 40.241081922962138 - Bq nuclear interaction energy = 0.19764087934559466 - Nuclear repulsion energy = 40.241081922962138 - Bq nuclear interaction energy = 0.19764087934559466 - Time after variat. SCF: 66.6 - Time prior to 1st pass: 66.6 - Nuclear repulsion energy = 40.241081922962138 - Bq nuclear interaction energy = 0.19764087934559466 - Nuclear repulsion energy = 40.241081922962138 - Bq nuclear interaction energy = 0.19764087934559466 - Nuclear repulsion energy = 40.241081922962138 - Bq nuclear interaction energy = 0.19764087934559466 - Nuclear repulsion energy = 40.241081922962138 - Bq nuclear interaction energy = 0.19764087934559466 - Nuclear repulsion energy = 40.241081922962138 - Bq nuclear interaction energy = 0.19764087934559466 + Nuclear repulsion energy = 40.241093685465529 + Bq nuclear interaction energy = 0.19764417639302778 + Nuclear repulsion energy = 40.241093685465529 + Bq nuclear interaction energy = 0.19764417639302778 + Time after variat. SCF: 19.7 + Time prior to 1st pass: 19.7 + Nuclear repulsion energy = 40.241093685465529 + Bq nuclear interaction energy = 0.19764417639302778 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 88 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7901897021 -1.55D+02 1.39D-04 1.70D-05 19.8 + Nuclear repulsion energy = 40.241093685465529 + Bq nuclear interaction energy = 0.19764417639302778 + d= 0,ls=0.0,diis 2 -114.7901938908 -4.19D-06 3.18D-05 8.07D-07 19.8 + Nuclear repulsion energy = 40.241093685465529 + Bq nuclear interaction energy = 0.19764417639302778 + d= 0,ls=0.0,diis 3 -114.7901938367 5.41D-08 1.72D-05 1.51D-06 19.8 + Nuclear repulsion energy = 40.241093685465529 + Bq nuclear interaction energy = 0.19764417639302778 + d= 0,ls=0.0,diis 4 -114.7901939894 -1.53D-07 3.91D-06 3.79D-08 19.9 + Nuclear repulsion energy = 40.241093685465529 + Bq nuclear interaction energy = 0.19764417639302778 - Total DFT energy = -114.790193920191 - One electron energy = -237.076959315517 - Coulomb energy = 96.362691674134 - Exchange-Corr. energy = -14.514649081115 - Nuclear repulsion energy = 40.438722802308 + Total DFT energy = -114.790193989364 + One electron energy = -237.076985076375 + Coulomb energy = 96.362702903121 + Exchange-Corr. energy = -14.514649677969 + Nuclear repulsion energy = 40.438737861859 - Numeric. integr. density = 17.999999330474 + Numeric. integr. density = 17.999999332187 - Total iterative time = 0.9s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.241081922962138 - Bq nuclear interaction energy = 0.19764087934559466 - Bq nuclear interaction energy = 0.19764087934559466 + Nuclear repulsion energy = 40.241093685465529 + Bq nuclear interaction energy = 0.19764417639302778 + Bq nuclear interaction energy = 0.19764417639302778 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.790193920 (-.301382E+06 kjoule/mol) - quantum energy adjusted -114.790193920 (-.301382E+06 kjoule/mol) - quantum energy internal -114.772883373 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.197640879 (0.518906E+03 kjoule/mol) - Bq-electron energy -0.214951426 (-.564355E+03 kjoule/mol) - classical energy 0.685801274 (0.180057E+04 kjoule/mol) - total qmmm energy -114.104392646 (-.299581E+06 kjoule/mol) + quantum energy -114.790193989 (-.301382E+06 kjoule/mol) + quantum energy adjusted -114.790193989 (-.301382E+06 kjoule/mol) + quantum energy internal -114.772883366 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.197644176 (0.518915E+03 kjoule/mol) + Bq-electron energy -0.214954799 (-.564364E+03 kjoule/mol) + classical energy 0.685801236 (0.180057E+04 kjoule/mol) + total qmmm energy -114.104392753 (-.299581E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: @@ -4928,12 +5283,12 @@ mpirun: Forwarding signal 18 to job No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.10275269 1.65140752 -0.07704664 - 2 H 1.0000 2.00272352 1.04737599 -0.29668366 - 3 H 1.0000 0.93423166 2.26799053 -0.98584311 - 4 O 8.0000 1.40794045 2.42618748 1.05950957 - 5 H 1.0000 0.67963786 3.06760892 1.17304898 - 6 C -0.0249 -0.08790081 0.67745634 0.13873134 + 1 C 6.0000 1.10275257 1.65140812 -0.07704596 + 2 H 1.0000 2.00272410 1.04737755 -0.29668924 + 3 H 1.0000 0.93423006 2.26799244 -0.98583963 + 4 O 8.0000 1.40794541 2.42618026 1.05951457 + 5 H 1.0000 0.67964587 3.06760297 1.17305699 + 6 C -0.0249 -0.08789916 0.67745630 0.13873180 Atomic Mass ----------- @@ -4943,79 +5298,90 @@ mpirun: Forwarding signal 18 to job O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.4376561956 + Effective nuclear repulsion energy (a.u.) 34.4376573549 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 40.6268817761 67.4330798447 14.9304689718 + 40.6269684914 67.4329729316 14.9305633494 Total number of active Bq charges 41 frozen_density,esp T T disabling frozen_density,esp due to active qm atoms 6 - C 1.102753 1.651408 -0.077047 17 - H 2.002724 1.047376 -0.296684 18 - H 0.934232 2.267991 -0.985843 19 - O 1.407940 2.426187 1.059510 20 - H 0.679638 3.067609 1.173049 21 - H_L 0.258579 0.960876 0.075940 15 + C 1.102753 1.651408 -0.077046 17 + H 2.002724 1.047378 -0.296689 18 + H 0.934230 2.267992 -0.985840 19 + O 1.407945 2.426180 1.059515 20 + H 0.679646 3.067603 1.173057 21 + H_L 0.258580 0.960876 0.075940 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.248464923608744 - Bq nuclear interaction energy = 0.19699749195603233 + Nuclear repulsion energy = 40.248469040796309 + Bq nuclear interaction energy = 0.19700104286886516 Caching 1-el integrals - Nuclear repulsion energy = 40.248464923608744 - Bq nuclear interaction energy = 0.19699749195603233 - Nuclear repulsion energy = 40.248464923608744 - Bq nuclear interaction energy = 0.19699749195603233 - Time after variat. SCF: 67.5 - Time prior to 1st pass: 67.5 - Nuclear repulsion energy = 40.248464923608744 - Bq nuclear interaction energy = 0.19699749195603233 - Nuclear repulsion energy = 40.248464923608744 - Bq nuclear interaction energy = 0.19699749195603233 - Nuclear repulsion energy = 40.248464923608744 - Bq nuclear interaction energy = 0.19699749195603233 - Nuclear repulsion energy = 40.248464923608744 - Bq nuclear interaction energy = 0.19699749195603233 - Nuclear repulsion energy = 40.248464923608744 - Bq nuclear interaction energy = 0.19699749195603233 + Nuclear repulsion energy = 40.248469040796309 + Bq nuclear interaction energy = 0.19700104286886516 + Nuclear repulsion energy = 40.248469040796309 + Bq nuclear interaction energy = 0.19700104286886516 + Time after variat. SCF: 20.1 + Time prior to 1st pass: 20.1 + Nuclear repulsion energy = 40.248469040796309 + Bq nuclear interaction energy = 0.19700104286886516 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 18 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7901740535 -1.55D+02 1.75D-04 2.71D-05 20.1 + Nuclear repulsion energy = 40.248469040796309 + Bq nuclear interaction energy = 0.19700104286886516 + d= 0,ls=0.0,diis 2 -114.7901807724 -6.72D-06 3.54D-05 9.31D-07 20.2 + Nuclear repulsion energy = 40.248469040796309 + Bq nuclear interaction energy = 0.19700104286886516 + d= 0,ls=0.0,diis 3 -114.7901807257 4.66D-08 1.87D-05 1.66D-06 20.2 + Nuclear repulsion energy = 40.248469040796309 + Bq nuclear interaction energy = 0.19700104286886516 + d= 0,ls=0.0,diis 4 -114.7901808880 -1.62D-07 4.64D-06 6.10D-08 20.2 + Nuclear repulsion energy = 40.248469040796309 + Bq nuclear interaction energy = 0.19700104286886516 - Total DFT energy = -114.790180836884 - One electron energy = -237.091364400156 - Coulomb energy = 96.370316925898 - Exchange-Corr. energy = -14.514595778191 - Nuclear repulsion energy = 40.445462415565 + Total DFT energy = -114.790180888030 + One electron energy = -237.091375092814 + Coulomb energy = 96.370320527158 + Exchange-Corr. energy = -14.514596406040 + Nuclear repulsion energy = 40.445470083665 - Numeric. integr. density = 17.999999197488 + Numeric. integr. density = 17.999999199168 - Total iterative time = 0.9s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.248464923608744 - Bq nuclear interaction energy = 0.19699749195603233 + Nuclear repulsion energy = 40.248469040796309 + Bq nuclear interaction energy = 0.19700104286886516 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 2.083900 3.120708 -0.145597 -0.014078 -0.008623 0.005584 - 2 H 3.784599 1.979254 -0.560651 0.002809 0.002274 0.000576 - 3 H 1.765442 4.285881 -1.862973 -0.000274 -0.000018 -0.000486 - 4 O 2.660622 4.584830 2.002183 0.003124 0.003221 -0.003919 - 5 H 1.284329 5.796940 2.216741 -0.000194 0.000022 0.000056 - 6 H_L 0.488644 1.815793 0.143506 0.024242 0.020510 -0.009338 + 1 C 2.083900 3.120709 -0.145596 -0.014079 -0.008622 0.005584 + 2 H 3.784600 1.979257 -0.560661 0.002809 0.002274 0.000576 + 3 H 1.765439 4.285884 -1.862967 -0.000274 -0.000019 -0.000485 + 4 O 2.660631 4.584816 2.002192 0.003124 0.003221 -0.003919 + 5 H 1.284344 5.796929 2.216756 -0.000193 0.000021 0.000055 + 6 H_L 0.488646 1.815793 0.143507 0.024242 0.020510 -0.009338 - Bq nuclear interaction energy = 0.19699749195603233 + Bq nuclear interaction energy = 0.19700104286886516 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -5028,19 +5394,19 @@ mpirun: Forwarding signal 18 to job ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.790180837 (-.301382E+06 kjoule/mol) - quantum energy adjusted -114.790180837 (-.301382E+06 kjoule/mol) - quantum energy internal -114.772898338 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.196997492 (0.517217E+03 kjoule/mol) - Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) - classical energy 0.685785969 (0.180053E+04 kjoule/mol) - total qmmm energy -114.104394868 (-.299581E+06 kjoule/mol) + quantum energy -114.790180888 (-.301382E+06 kjoule/mol) + quantum energy adjusted -114.790180888 (-.301382E+06 kjoule/mol) + quantum energy internal -114.772898303 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.197001043 (0.517226E+03 kjoule/mol) + Bq-electron energy -0.214283628 (-.562602E+03 kjoule/mol) + classical energy 0.685785909 (0.180053E+04 kjoule/mol) + total qmmm energy -114.104394979 (-.299581E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -114.10439487 -7.3D-06 0.00201 0.00081 0.00783 0.01578 69.3 +@ 5 -114.10439498 -7.3D-06 0.00201 0.00081 0.00783 0.01579 20.5 @@ -5051,7 +5417,7 @@ mpirun: Forwarding signal 18 to job Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -114.10439487 -7.3D-06 0.00201 0.00081 0.00783 0.01578 69.3 +@ 5 -114.10439498 -7.3D-06 0.00201 0.00081 0.00783 0.01579 20.5 @@ -5063,12 +5429,12 @@ mpirun: Forwarding signal 18 to job No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.10275269 1.65140752 -0.07704664 - 2 H 1.0000 2.00272352 1.04737599 -0.29668366 - 3 H 1.0000 0.93423166 2.26799053 -0.98584311 - 4 O 8.0000 1.40794045 2.42618748 1.05950957 - 5 H 1.0000 0.67963786 3.06760892 1.17304898 - 6 C -0.0249 -0.08790081 0.67745634 0.13873134 + 1 C 6.0000 1.10275257 1.65140812 -0.07704596 + 2 H 1.0000 2.00272410 1.04737755 -0.29668924 + 3 H 1.0000 0.93423006 2.26799244 -0.98583963 + 4 O 8.0000 1.40794541 2.42618026 1.05951457 + 5 H 1.0000 0.67964587 3.06760297 1.17305699 + 6 C -0.0249 -0.08789916 0.67745630 0.13873180 Atomic Mass ----------- @@ -5078,13 +5444,13 @@ mpirun: Forwarding signal 18 to job O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.4376561956 + Effective nuclear repulsion energy (a.u.) 34.4376573549 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 40.6268817761 67.4330798447 14.9304689718 + 40.6269684914 67.4329729316 14.9305633494 ============================================================================== internuclear distances @@ -5092,10 +5458,10 @@ mpirun: Forwarding signal 18 to job center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 C | 2.08987 | 1.10591 - 3 H | 1 C | 2.09963 | 1.11107 + 3 H | 1 C | 2.09962 | 1.11107 4 O | 1 C | 2.66256 | 1.40897 5 H | 4 O | 1.84646 | 0.97711 - 6 C | 1 C | 2.93535 | 1.55332 + 6 C | 1 C | 2.93534 | 1.55332 ------------------------------------------------------------------------------ number of included internuclear distances: 5 ============================================================================== @@ -5137,12 +5503,12 @@ At X0 0 variables are exactly at the bounds frozen_density,esp T T 6 - C 1.102753 1.651408 -0.077047 17 - H 2.002724 1.047376 -0.296684 18 - H 0.934232 2.267991 -0.985843 19 - O 1.407940 2.426187 1.059510 20 - H 0.679638 3.067609 1.173049 21 - H_L 0.258579 0.960876 0.075940 15 + C 1.102753 1.651408 -0.077046 17 + H 2.002724 1.047378 -0.296689 18 + H 0.934230 2.267992 -0.985840 19 + O 1.407945 2.426180 1.059515 20 + H 0.679646 3.067603 1.173057 21 + H_L 0.258580 0.960876 0.075940 15 redoing esp charges @@ -5180,227 +5546,227 @@ At X0 0 variables are exactly at the bounds 1 C 0.110275 0.165141 -0.007705 0.156955 - 2 H 0.200272 0.104738 -0.029668 0.085395 + 2 H 0.200272 0.104738 -0.029669 0.085395 3 H 0.093423 0.226799 -0.098584 0.017217 - 4 O 0.140794 0.242619 0.105951 -0.623137 - 5 H 0.067964 0.306761 0.117305 0.399511 + 4 O 0.140795 0.242618 0.105951 -0.623137 + 5 H 0.067965 0.306760 0.117306 0.399510 6 H_ 0.025858 0.096088 0.007594 -0.035940 ------------ - -0.000000 + 0.000000 - Dipole moment 0.684768 + Dipole moment 0.684769 - Quadrupole moment Qxx -1.659288 - Qyy 1.185353 - Qzz 0.473934 + Quadrupole moment Qxx -1.659304 + Qyy 1.185325 + Qzz 0.473979 - RMS deviation kJ/mol 0.263342 + RMS deviation kJ/mol 0.263341 - RRMS % 22.984540 - 2.0839004255962723 3.1207077039119757 -0.14559703603032051 0.15695526814227234 - 3.7845986865125849 1.9792536249342250 -0.56065083086010437 8.5395026587221312E-002 - 1.7654418496840876 4.2858806396639233 -1.8629733456471222 1.7216675764179845E-002 - 2.6606216563498344 4.5848295252027569 2.0021827640747660 -0.62313748676830205 - 1.2843293354167351 5.7969403054222539 2.2167411411632587 0.39951063316150337 - 0.48864414140388290 1.8157925948528753 0.14350569939765348 -3.5940116886875373E-002 + RRMS % 22.984489 + 2.0839001909928561 3.1207088425587810 -0.14559576089126366 0.15695457328817763 + 3.7845997705658134 1.9792565824566077 -0.56066136560593272 8.5394927483050997E-002 + 1.7654388265870287 4.2858842631916065 -1.8629667731338684 1.7216912484215197E-002 + 2.6606310326229110 4.5848158902438909 2.0021922097030544 -0.62313678723526145 + 1.2843444646480100 5.7969290573574481 2.2167562863740358 0.39951002052424667 + 0.48864627719499421 1.8157928768780303 0.14350667551574472 -3.5939646544427717E-002 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.007507661 (-.197114E+02 kjoule/mol) - quantum energy adjusted -0.007507661 (-.197114E+02 kjoule/mol) - quantum energy internal 0.206772330 (0.542881E+03 kjoule/mol) + quantum energy -0.007507696 (-.197115E+02 kjoule/mol) + quantum energy adjusted -0.007507696 (-.197115E+02 kjoule/mol) + quantum energy internal 0.206775932 (0.542890E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) - classical energy 0.685785969 (0.180053E+04 kjoule/mol) - total qmmm energy 0.678278308 (0.178082E+04 kjoule/mol) + Bq-electron energy -0.214283628 (-.562602E+03 kjoule/mol) + classical energy 0.685785909 (0.180053E+04 kjoule/mol) + total qmmm energy 0.678278213 (0.178082E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 0 f= 6.78278D-01 |proj g|= 1.88127D-02 +At iterate 0 f= 6.78278D-01 |proj g|= 1.88129D-02 Total number of active Bq charges 28 frozen_density,esp T T 6 - C 1.102753 1.651408 -0.077047 17 - H 2.002724 1.047376 -0.296684 18 - H 0.934232 2.267991 -0.985843 19 - O 1.407940 2.426187 1.059510 20 - H 0.679638 3.067609 1.173049 21 - H_L 0.258579 0.960876 0.075940 15 + C 1.102753 1.651408 -0.077046 17 + H 2.002724 1.047378 -0.296689 18 + H 0.934230 2.267992 -0.985840 19 + O 1.407945 2.426180 1.059515 20 + H 0.679646 3.067603 1.173057 21 + H_L 0.258580 0.960876 0.075940 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.007355163 (-.193110E+02 kjoule/mol) - quantum energy adjusted -0.007355163 (-.193110E+02 kjoule/mol) - quantum energy internal 0.206924828 (0.543281E+03 kjoule/mol) + quantum energy -0.007355236 (-.193112E+02 kjoule/mol) + quantum energy adjusted -0.007355236 (-.193112E+02 kjoule/mol) + quantum energy internal 0.206928392 (0.543290E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) - classical energy 1.049667019 (0.275590E+04 kjoule/mol) - total qmmm energy 1.042311856 (0.273659E+04 kjoule/mol) + Bq-electron energy -0.214283628 (-.562602E+03 kjoule/mol) + classical energy 1.049672756 (0.275592E+04 kjoule/mol) + total qmmm energy 1.042317520 (0.273660E+04 kjoule/mol) ------------------------------------------------------------------------ Total number of active Bq charges 28 frozen_density,esp T T 6 - C 1.102753 1.651408 -0.077047 17 - H 2.002724 1.047376 -0.296684 18 - H 0.934232 2.267991 -0.985843 19 - O 1.407940 2.426187 1.059510 20 - H 0.679638 3.067609 1.173049 21 - H_L 0.258579 0.960876 0.075940 15 + C 1.102753 1.651408 -0.077046 17 + H 2.002724 1.047378 -0.296689 18 + H 0.934230 2.267992 -0.985840 19 + O 1.407945 2.426180 1.059515 20 + H 0.679646 3.067603 1.173057 21 + H_L 0.258580 0.960876 0.075940 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.007499138 (-.196890E+02 kjoule/mol) - quantum energy adjusted -0.007499138 (-.196890E+02 kjoule/mol) - quantum energy internal 0.206780853 (0.542903E+03 kjoule/mol) + quantum energy -0.007499174 (-.196891E+02 kjoule/mol) + quantum energy adjusted -0.007499174 (-.196891E+02 kjoule/mol) + quantum energy internal 0.206784454 (0.542913E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) - classical energy 0.684800498 (0.179794E+04 kjoule/mol) - total qmmm energy 0.677301359 (0.177825E+04 kjoule/mol) + Bq-electron energy -0.214283628 (-.562602E+03 kjoule/mol) + classical energy 0.684800459 (0.179794E+04 kjoule/mol) + total qmmm energy 0.677301284 (0.177825E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 1 f= 6.77301D-01 |proj g|= 1.31190D-02 +At iterate 1 f= 6.77301D-01 |proj g|= 1.31191D-02 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 0.67730136 6.8D-01 0.01312 0.00327 0.00537 0.02336 69.5 +@ 1 0.67730128 6.8D-01 0.01312 0.00327 0.00537 0.02336 20.8 Total number of active Bq charges 28 frozen_density,esp T T 6 - C 1.102753 1.651408 -0.077047 17 - H 2.002724 1.047376 -0.296684 18 - H 0.934232 2.267991 -0.985843 19 - O 1.407940 2.426187 1.059510 20 - H 0.679638 3.067609 1.173049 21 - H_L 0.258579 0.960876 0.075940 15 + C 1.102753 1.651408 -0.077046 17 + H 2.002724 1.047378 -0.296689 18 + H 0.934230 2.267992 -0.985840 19 + O 1.407945 2.426180 1.059515 20 + H 0.679646 3.067603 1.173057 21 + H_L 0.258580 0.960876 0.075940 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.007484111 (-.196495E+02 kjoule/mol) - quantum energy adjusted -0.007484111 (-.196495E+02 kjoule/mol) - quantum energy internal 0.206795879 (0.542943E+03 kjoule/mol) + quantum energy -0.007484149 (-.196496E+02 kjoule/mol) + quantum energy adjusted -0.007484149 (-.196496E+02 kjoule/mol) + quantum energy internal 0.206799479 (0.542952E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) - classical energy 0.684179061 (0.179631E+04 kjoule/mol) - total qmmm energy 0.676694949 (0.177666E+04 kjoule/mol) + Bq-electron energy -0.214283628 (-.562602E+03 kjoule/mol) + classical energy 0.684179043 (0.179631E+04 kjoule/mol) + total qmmm energy 0.676694895 (0.177666E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 2 f= 6.76695D-01 |proj g|= 1.06485D-02 +At iterate 2 f= 6.76695D-01 |proj g|= 1.06487D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 0.67669495 -6.1D-04 0.01065 0.00248 0.00326 0.01386 69.5 +@ 2 0.67669489 -6.1D-04 0.01065 0.00248 0.00326 0.01386 20.9 Total number of active Bq charges 28 frozen_density,esp T T 6 - C 1.102753 1.651408 -0.077047 17 - H 2.002724 1.047376 -0.296684 18 - H 0.934232 2.267991 -0.985843 19 - O 1.407940 2.426187 1.059510 20 - H 0.679638 3.067609 1.173049 21 - H_L 0.258579 0.960876 0.075940 15 + C 1.102753 1.651408 -0.077046 17 + H 2.002724 1.047378 -0.296689 18 + H 0.934230 2.267992 -0.985840 19 + O 1.407945 2.426180 1.059515 20 + H 0.679646 3.067603 1.173057 21 + H_L 0.258580 0.960876 0.075940 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.007462882 (-.195938E+02 kjoule/mol) - quantum energy adjusted -0.007462882 (-.195938E+02 kjoule/mol) - quantum energy internal 0.206817109 (0.542998E+03 kjoule/mol) + quantum energy -0.007462922 (-.195939E+02 kjoule/mol) + quantum energy adjusted -0.007462922 (-.195939E+02 kjoule/mol) + quantum energy internal 0.206820706 (0.543008E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) - classical energy 0.682887888 (0.179292E+04 kjoule/mol) - total qmmm energy 0.675425006 (0.177333E+04 kjoule/mol) + Bq-electron energy -0.214283628 (-.562602E+03 kjoule/mol) + classical energy 0.682887871 (0.179292E+04 kjoule/mol) + total qmmm energy 0.675424949 (0.177333E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 3 f= 6.75425D-01 |proj g|= 6.54836D-03 +At iterate 3 f= 6.75425D-01 |proj g|= 6.54848D-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 0.67542501 -1.3D-03 0.00655 0.00212 0.01362 0.06162 69.5 +@ 3 0.67542495 -1.3D-03 0.00655 0.00212 0.01362 0.06162 21.0 Total number of active Bq charges 28 frozen_density,esp T T 6 - C 1.102753 1.651408 -0.077047 17 - H 2.002724 1.047376 -0.296684 18 - H 0.934232 2.267991 -0.985843 19 - O 1.407940 2.426187 1.059510 20 - H 0.679638 3.067609 1.173049 21 - H_L 0.258579 0.960876 0.075940 15 + C 1.102753 1.651408 -0.077046 17 + H 2.002724 1.047378 -0.296689 18 + H 0.934230 2.267992 -0.985840 19 + O 1.407945 2.426180 1.059515 20 + H 0.679646 3.067603 1.173057 21 + H_L 0.258580 0.960876 0.075940 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.007448148 (-.195551E+02 kjoule/mol) - quantum energy adjusted -0.007448148 (-.195551E+02 kjoule/mol) - quantum energy internal 0.206831843 (0.543037E+03 kjoule/mol) + quantum energy -0.007448190 (-.195552E+02 kjoule/mol) + quantum energy adjusted -0.007448190 (-.195552E+02 kjoule/mol) + quantum energy internal 0.206835438 (0.543046E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) - classical energy 0.682239316 (0.179122E+04 kjoule/mol) - total qmmm energy 0.674791168 (0.177166E+04 kjoule/mol) + Bq-electron energy -0.214283628 (-.562602E+03 kjoule/mol) + classical energy 0.682239295 (0.179122E+04 kjoule/mol) + total qmmm energy 0.674791105 (0.177166E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 4 f= 6.74791D-01 |proj g|= 1.90187D-02 +At iterate 4 f= 6.74791D-01 |proj g|= 1.90188D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 0.67479117 -6.3D-04 0.01902 0.00358 0.01024 0.03361 69.5 +@ 4 0.67479110 -6.3D-04 0.01902 0.00358 0.01024 0.03361 21.1 Total number of active Bq charges 28 frozen_density,esp T T 6 - C 1.102753 1.651408 -0.077047 17 - H 2.002724 1.047376 -0.296684 18 - H 0.934232 2.267991 -0.985843 19 - O 1.407940 2.426187 1.059510 20 - H 0.679638 3.067609 1.173049 21 - H_L 0.258579 0.960876 0.075940 15 + C 1.102753 1.651408 -0.077046 17 + H 2.002724 1.047378 -0.296689 18 + H 0.934230 2.267992 -0.985840 19 + O 1.407945 2.426180 1.059515 20 + H 0.679646 3.067603 1.173057 21 + H_L 0.258580 0.960876 0.075940 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.007448964 (-.195573E+02 kjoule/mol) - quantum energy adjusted -0.007448964 (-.195573E+02 kjoule/mol) - quantum energy internal 0.206831027 (0.543035E+03 kjoule/mol) + quantum energy -0.007449006 (-.195574E+02 kjoule/mol) + quantum energy adjusted -0.007449006 (-.195574E+02 kjoule/mol) + quantum energy internal 0.206834623 (0.543044E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) - classical energy 0.681421486 (0.178907E+04 kjoule/mol) - total qmmm energy 0.673972522 (0.176951E+04 kjoule/mol) + Bq-electron energy -0.214283628 (-.562602E+03 kjoule/mol) + classical energy 0.681421455 (0.178907E+04 kjoule/mol) + total qmmm energy 0.673972450 (0.176951E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 5 f= 6.73973D-01 |proj g|= 1.55217D-02 +At iterate 5 f= 6.73972D-01 |proj g|= 1.55217D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 0.67397252 -8.2D-04 0.01552 0.00321 0.00844 0.02881 69.5 +@ 5 0.67397245 -8.2D-04 0.01552 0.00321 0.00844 0.02881 21.2 @ @@ -5414,213 +5780,224 @@ At iterate 5 f= 6.73973D-01 |proj g|= 1.55217D-02 frozen_density,esp T T 6 - C 1.102753 1.651408 -0.077047 17 - H 2.002724 1.047376 -0.296684 18 - H 0.934232 2.267991 -0.985843 19 - O 1.407940 2.426187 1.059510 20 - H 0.679638 3.067609 1.173049 21 - H_L 0.258579 0.960876 0.075940 15 + C 1.102753 1.651408 -0.077046 17 + H 2.002724 1.047378 -0.296689 18 + H 0.934230 2.267992 -0.985840 19 + O 1.407945 2.426180 1.059515 20 + H 0.679646 3.067603 1.173057 21 + H_L 0.258580 0.960876 0.075940 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.002717099 (0.713374E+01 kjoule/mol) - quantum energy adjusted 0.002717099 (0.713374E+01 kjoule/mol) - quantum energy internal 0.216997090 (0.569726E+03 kjoule/mol) + quantum energy 0.002717088 (0.713372E+01 kjoule/mol) + quantum energy adjusted 0.002717088 (0.713372E+01 kjoule/mol) + quantum energy internal 0.217000717 (0.569735E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) - classical energy 0.681938606 (0.179043E+04 kjoule/mol) - total qmmm energy 0.684655704 (0.179756E+04 kjoule/mol) + Bq-electron energy -0.214283628 (-.562602E+03 kjoule/mol) + classical energy 0.681938576 (0.179043E+04 kjoule/mol) + total qmmm energy 0.684655664 (0.179756E+04 kjoule/mol) ------------------------------------------------------------------------ Total number of active Bq charges 12 frozen_density,esp T T 6 - C 1.102753 1.651408 -0.077047 17 - H 2.002724 1.047376 -0.296684 18 - H 0.934232 2.267991 -0.985843 19 - O 1.407940 2.426187 1.059510 20 - H 0.679638 3.067609 1.173049 21 - H_L 0.258579 0.960876 0.075940 15 + C 1.102753 1.651408 -0.077046 17 + H 2.002724 1.047378 -0.296689 18 + H 0.934230 2.267992 -0.985840 19 + O 1.407945 2.426180 1.059515 20 + H 0.679646 3.067603 1.173057 21 + H_L 0.258580 0.960876 0.075940 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.002710194 (0.711561E+01 kjoule/mol) - quantum energy adjusted 0.002710194 (0.711561E+01 kjoule/mol) - quantum energy internal 0.216990185 (0.569708E+03 kjoule/mol) + quantum energy 0.002710184 (0.711559E+01 kjoule/mol) + quantum energy adjusted 0.002710184 (0.711559E+01 kjoule/mol) + quantum energy internal 0.216993813 (0.569717E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) - classical energy 0.681675541 (0.178974E+04 kjoule/mol) - total qmmm energy 0.684385734 (0.179685E+04 kjoule/mol) + Bq-electron energy -0.214283628 (-.562602E+03 kjoule/mol) + classical energy 0.681675509 (0.178974E+04 kjoule/mol) + total qmmm energy 0.684385693 (0.179685E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 1 0.68438573 -2.7D-04 0.00000 0.01880 0.02515 +@ 1 0.68438569 -2.7D-04 0.00000 0.01880 0.02515 Total number of active Bq charges 12 frozen_density,esp T T 6 - C 1.102753 1.651408 -0.077047 17 - H 2.002724 1.047376 -0.296684 18 - H 0.934232 2.267991 -0.985843 19 - O 1.407940 2.426187 1.059510 20 - H 0.679638 3.067609 1.173049 21 - H_L 0.258579 0.960876 0.075940 15 + C 1.102753 1.651408 -0.077046 17 + H 2.002724 1.047378 -0.296689 18 + H 0.934230 2.267992 -0.985840 19 + O 1.407945 2.426180 1.059515 20 + H 0.679646 3.067603 1.173057 21 + H_L 0.258580 0.960876 0.075940 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.002701080 (0.709168E+01 kjoule/mol) - quantum energy adjusted 0.002701080 (0.709168E+01 kjoule/mol) - quantum energy internal 0.216981071 (0.569684E+03 kjoule/mol) + quantum energy 0.002701070 (0.709166E+01 kjoule/mol) + quantum energy adjusted 0.002701070 (0.709166E+01 kjoule/mol) + quantum energy internal 0.216984698 (0.569693E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) - classical energy 0.681458424 (0.178917E+04 kjoule/mol) - total qmmm energy 0.684159504 (0.179626E+04 kjoule/mol) + Bq-electron energy -0.214283628 (-.562602E+03 kjoule/mol) + classical energy 0.681458393 (0.178917E+04 kjoule/mol) + total qmmm energy 0.684159463 (0.179626E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 2 0.68415950 -2.3D-04 0.00000 0.01881 0.02903 +@ 2 0.68415946 -2.3D-04 0.00000 0.01881 0.02903 Total number of active Bq charges 12 frozen_density,esp T T 6 - C 1.102753 1.651408 -0.077047 17 - H 2.002724 1.047376 -0.296684 18 - H 0.934232 2.267991 -0.985843 19 - O 1.407940 2.426187 1.059510 20 - H 0.679638 3.067609 1.173049 21 - H_L 0.258579 0.960876 0.075940 15 + C 1.102753 1.651408 -0.077046 17 + H 2.002724 1.047378 -0.296689 18 + H 0.934230 2.267992 -0.985840 19 + O 1.407945 2.426180 1.059515 20 + H 0.679646 3.067603 1.173057 21 + H_L 0.258580 0.960876 0.075940 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.002687303 (0.705551E+01 kjoule/mol) - quantum energy adjusted 0.002687303 (0.705551E+01 kjoule/mol) - quantum energy internal 0.216967294 (0.569648E+03 kjoule/mol) + quantum energy 0.002687295 (0.705549E+01 kjoule/mol) + quantum energy adjusted 0.002687295 (0.705549E+01 kjoule/mol) + quantum energy internal 0.216970923 (0.569657E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) - classical energy 0.681230137 (0.178857E+04 kjoule/mol) - total qmmm energy 0.683917441 (0.179563E+04 kjoule/mol) + Bq-electron energy -0.214283628 (-.562602E+03 kjoule/mol) + classical energy 0.681230108 (0.178857E+04 kjoule/mol) + total qmmm energy 0.683917403 (0.179563E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 3 0.68391744 -2.4D-04 0.00000 0.01883 0.03325 +@ 3 0.68391740 -2.4D-04 0.00000 0.01883 0.03325 Total number of active Bq charges 12 frozen_density,esp T T 6 - C 1.102753 1.651408 -0.077047 17 - H 2.002724 1.047376 -0.296684 18 - H 0.934232 2.267991 -0.985843 19 - O 1.407940 2.426187 1.059510 20 - H 0.679638 3.067609 1.173049 21 - H_L 0.258579 0.960876 0.075940 15 + C 1.102753 1.651408 -0.077046 17 + H 2.002724 1.047378 -0.296689 18 + H 0.934230 2.267992 -0.985840 19 + O 1.407945 2.426180 1.059515 20 + H 0.679646 3.067603 1.173057 21 + H_L 0.258580 0.960876 0.075940 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.002667465 (0.700343E+01 kjoule/mol) - quantum energy adjusted 0.002667465 (0.700343E+01 kjoule/mol) - quantum energy internal 0.216947456 (0.569596E+03 kjoule/mol) + quantum energy 0.002667458 (0.700341E+01 kjoule/mol) + quantum energy adjusted 0.002667458 (0.700341E+01 kjoule/mol) + quantum energy internal 0.216951086 (0.569605E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) - classical energy 0.680995823 (0.178795E+04 kjoule/mol) - total qmmm energy 0.683663288 (0.179496E+04 kjoule/mol) + Bq-electron energy -0.214283628 (-.562602E+03 kjoule/mol) + classical energy 0.680995796 (0.178795E+04 kjoule/mol) + total qmmm energy 0.683663254 (0.179496E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 4 0.68366329 -2.5D-04 0.00000 0.01884 0.03770 +@ 4 0.68366325 -2.5D-04 0.00000 0.01884 0.03770 Total number of active Bq charges 12 frozen_density,esp T T 6 - C 1.102753 1.651408 -0.077047 17 - H 2.002724 1.047376 -0.296684 18 - H 0.934232 2.267991 -0.985843 19 - O 1.407940 2.426187 1.059510 20 - H 0.679638 3.067609 1.173049 21 - H_L 0.258579 0.960876 0.075940 15 + C 1.102753 1.651408 -0.077046 17 + H 2.002724 1.047378 -0.296689 18 + H 0.934230 2.267992 -0.985840 19 + O 1.407945 2.426180 1.059515 20 + H 0.679646 3.067603 1.173057 21 + H_L 0.258580 0.960876 0.075940 15 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.002640049 (0.693145E+01 kjoule/mol) - quantum energy adjusted 0.002640049 (0.693145E+01 kjoule/mol) - quantum energy internal 0.216920040 (0.569524E+03 kjoule/mol) + quantum energy 0.002640043 (0.693143E+01 kjoule/mol) + quantum energy adjusted 0.002640043 (0.693143E+01 kjoule/mol) + quantum energy internal 0.216923671 (0.569533E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) - classical energy 0.680682773 (0.178713E+04 kjoule/mol) - total qmmm energy 0.683322822 (0.179406E+04 kjoule/mol) + Bq-electron energy -0.214283628 (-.562602E+03 kjoule/mol) + classical energy 0.680682746 (0.178713E+04 kjoule/mol) + total qmmm energy 0.683322789 (0.179406E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 5 0.68332282 -3.4D-04 0.00000 0.01889 0.04223 +@ 5 0.68332279 -3.4D-04 0.00000 0.01889 0.04223 Total number of active Bq charges 41 frozen_density,esp T T disabling frozen_density,esp due to active qm atoms 6 - C 1.102753 1.651408 -0.077047 17 - H 2.002724 1.047376 -0.296684 18 - H 0.934232 2.267991 -0.985843 19 - O 1.407940 2.426187 1.059510 20 - H 0.679638 3.067609 1.173049 21 - H_L 0.258579 0.960876 0.075940 15 + C 1.102753 1.651408 -0.077046 17 + H 2.002724 1.047378 -0.296689 18 + H 0.934230 2.267992 -0.985840 19 + O 1.407945 2.426180 1.059515 20 + H 0.679646 3.067603 1.173057 21 + H_L 0.258580 0.960876 0.075940 15 NWChem DFT Module ----------------- - Nuclear repulsion energy = 40.248464923608744 - Bq nuclear interaction energy = 0.18707537565053683 + Nuclear repulsion energy = 40.248469040796309 + Bq nuclear interaction energy = 0.18707655314478788 Caching 1-el integrals - Nuclear repulsion energy = 40.248464923608744 - Bq nuclear interaction energy = 0.18707537565053683 - Nuclear repulsion energy = 40.248464923608744 - Bq nuclear interaction energy = 0.18707537565053683 - Time after variat. SCF: 69.6 - Time prior to 1st pass: 69.6 - Nuclear repulsion energy = 40.248464923608744 - Bq nuclear interaction energy = 0.18707537565053683 - Nuclear repulsion energy = 40.248464923608744 - Bq nuclear interaction energy = 0.18707537565053683 - Nuclear repulsion energy = 40.248464923608744 - Bq nuclear interaction energy = 0.18707537565053683 - Nuclear repulsion energy = 40.248464923608744 - Bq nuclear interaction energy = 0.18707537565053683 - Nuclear repulsion energy = 40.248464923608744 - Bq nuclear interaction energy = 0.18707537565053683 + Nuclear repulsion energy = 40.248469040796309 + Bq nuclear interaction energy = 0.18707655314478788 + Nuclear repulsion energy = 40.248469040796309 + Bq nuclear interaction energy = 0.18707655314478788 + Time after variat. SCF: 21.8 + Time prior to 1st pass: 21.8 + Nuclear repulsion energy = 40.248469040796309 + Bq nuclear interaction energy = 0.18707655314478788 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 88 + Stack Space remaining (MW): 40.76 40755596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -114.7900825323 -1.55D+02 2.99D-04 1.34D-05 21.9 + Nuclear repulsion energy = 40.248469040796309 + Bq nuclear interaction energy = 0.18707655314478788 + d= 0,ls=0.0,diis 2 -114.7900858185 -3.29D-06 5.60D-05 2.89D-06 21.9 + Nuclear repulsion energy = 40.248469040796309 + Bq nuclear interaction energy = 0.18707655314478788 + d= 0,ls=0.0,diis 3 -114.7900861013 -2.83D-07 2.16D-05 1.23D-06 22.0 + Nuclear repulsion energy = 40.248469040796309 + Bq nuclear interaction energy = 0.18707655314478788 + d= 0,ls=0.0,diis 4 -114.7900862099 -1.09D-07 5.85D-06 1.48D-07 22.0 + Nuclear repulsion energy = 40.248469040796309 + Bq nuclear interaction energy = 0.18707655314478788 - Total DFT energy = -114.790086163863 - One electron energy = -237.078286422614 - Coulomb energy = 96.367081915295 - Exchange-Corr. energy = -14.514421955803 - Nuclear repulsion energy = 40.435540299259 + Total DFT energy = -114.790086209853 + One electron energy = -237.078294369994 + Coulomb energy = 96.367085120454 + Exchange-Corr. energy = -14.514422554254 + Nuclear repulsion energy = 40.435545593941 - Numeric. integr. density = 17.999999192594 + Numeric. integr. density = 17.999999194270 - Total iterative time = 0.9s + Total iterative time = 0.2s - Nuclear repulsion energy = 40.248464923608744 - Bq nuclear interaction energy = 0.18707537565053683 - Bq nuclear interaction energy = 0.18707537565053683 + Nuclear repulsion energy = 40.248469040796309 + Bq nuclear interaction energy = 0.18707655314478788 + Bq nuclear interaction energy = 0.18707655314478788 @------------------------------------------------------------------------ @ QM/MM Energy @------------------------------------------------------------------------ -@ quantum energy -114.790086164 (-.301381E+06 kjoule/mol) -@ quantum energy adjusted -114.790086164 (-.301381E+06 kjoule/mol) -@ quantum energy internal -114.772848443 (-.301336E+06 kjoule/mol) -@ Bq-nuclear energy 0.187075376 (0.491166E+03 kjoule/mol) -@ Bq-electron energy -0.204313096 (-.536424E+03 kjoule/mol) -@ classical energy 0.680682773 (0.178713E+04 kjoule/mol) -@ total qmmm energy -114.109403391 (-.299594E+06 kjoule/mol) +@ quantum energy -114.790086210 (-.301381E+06 kjoule/mol) +@ quantum energy adjusted -114.790086210 (-.301381E+06 kjoule/mol) +@ quantum energy internal -114.772848404 (-.301336E+06 kjoule/mol) +@ Bq-nuclear energy 0.187076553 (0.491169E+03 kjoule/mol) +@ Bq-electron energy -0.204314359 (-.536427E+03 kjoule/mol) +@ classical energy 0.680682746 (0.178713E+04 kjoule/mol) +@ total qmmm energy -114.109403464 (-.299594E+06 kjoule/mol) @------------------------------------------------------------------------ @------------------------------------------------ @@ -5628,7 +6005,7 @@ At iterate 5 f= 6.73973D-01 |proj g|= 1.55217D-02 @ OPTIMIZATION FINISHED @ - Task times cpu: 58.1s wall: 70.5s + Task times cpu: 21.7s wall: 21.7s NWChem Input Module @@ -5640,24 +6017,13 @@ At iterate 5 f= 6.73973D-01 |proj g|= 1.55217D-02 No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 4009 4009 7.51e+05 6.44e+04 2.51e+05 0 0 5.40e+04 -number of processes/call 8.46e+12 8.28e+13 3.00e+13 0.00e+00 0.00e+00 -bytes total: 2.38e+08 3.60e+07 1.16e+08 0.00e+00 0.00e+00 4.32e+05 -bytes remote: 4.68e+06 4.06e+05 3.47e+06 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 656440 bytes - MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 171, address 0x556508872d48: +heap block 'gridpts', handle 181, address 0x5652ab9f5cc8: type of elements: double precision - number of elements: 6291456 - address of client space: 0x556508872dc0 - index for client space: 37134991 - total number of bytes: 50331776 + number of elements: 33554432 + address of client space: 0x5652ab9f5d40 + index for client space: 54554379 + total number of bytes: 268435584 MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: @@ -5665,11 +6031,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 1 0 - maximum number of blocks 62 137 - current total bytes 50331776 0 - maximum total bytes 262326840 393762840 - maximum total K-bytes 262327 393763 - maximum total M-bytes 263 394 + maximum number of blocks 62 140 + current total bytes 268435584 0 + maximum total bytes 594833352 612508472 + maximum total K-bytes 594834 612509 + maximum total M-bytes 595 613 CITATION @@ -5677,40 +6043,769 @@ MA usage statistics: Please cite the following reference when publishing results obtained with NWChem: - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Janssen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Aggregate GFloating-point ops: 44.69 - Aggregate GFLOPS (Real_time): 0.6333 - Aggregate GFLOPS (Proc_time): 0.7686 - Average GFLOPS: 0.3166 - Max GFLOPS: 0.4679 - Min GFLOPS: 0.1654 + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 58.1s wall: 70.6s + Total times cpu: 23.1s wall: 23.1s +[1723372561.049384] [t155:186199:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.162690] [t155:186199:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.573949] [t155:186199:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.574129] [t155:186199:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.627718] [t155:186199:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.031764] [t154:83760:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.179812] [t154:83760:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.572322] [t154:83760:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.572502] [t154:83760:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.626513] [t154:83760:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372560.602433] [t153:118004:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372560.705657] [t153:118004:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.537333] [t153:118004:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.537523] [t153:118004:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.599067] [t153:118004:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372560.918866] [t153:118071:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.015969] [t153:118071:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.553447] [t153:118071:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.553601] [t153:118071:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.604067] [t153:118071:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.111524] [t156:153270:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.258377] [t156:153270:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.540580] [t156:153270:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.540726] [t156:153270:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.620718] [t156:153270:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.046150] [t154:83855:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.185861] [t154:83855:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.565491] [t154:83855:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.565653] [t154:83855:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.615293] [t154:83855:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.028152] [t154:83856:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.175096] [t154:83856:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.556949] [t154:83856:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.557152] [t154:83856:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.602005] [t154:83856:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.006843] [t155:186111:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.118709] [t155:186111:0] parser.c:1914 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[t155:186234:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.131857] [t155:186234:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.562603] [t155:186234:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.562757] [t155:186234:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.627055] [t155:186234:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.062925] [t154:84171:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.202288] [t154:84171:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.557168] [t154:84171:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.557388] [t154:84171:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.601785] [t154:84171:0] 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[t154:83735:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.556143] [t154:83735:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.600227] [t154:83735:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.070447] [t155:186361:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.204378] [t155:186361:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.555736] [t155:186361:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.555953] [t155:186361:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.609080] [t155:186361:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.047502] [t155:186129:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.160320] [t155:186129:0] 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[t154:83834:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.566237] [t154:83834:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.566408] [t154:83834:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.626252] [t154:83834:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.041473] [t155:186278:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.150099] [t155:186278:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.562829] [t155:186278:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.563006] [t155:186278:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.624203] [t155:186278:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372560.999822] [t155:186255:0] 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[t156:153271:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.610035] [t156:153271:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.002754] [t154:83838:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.133731] [t154:83838:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.563730] [t154:83838:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.563888] [t154:83838:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.614370] [t154:83838:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.042411] [t153:118226:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.193469] [t153:118226:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.541142] [t153:118226:0] ucp_worker.c:1866 UCX INFO 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+[1723372561.291747] [t156:153264:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.529801] [t156:153264:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.529968] [t156:153264:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.613169] [t156:153264:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.080541] [t155:186365:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.215449] [t155:186365:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.567481] [t155:186365:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.567642] [t155:186365:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.625444] [t155:186365:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.078248] [t154:83848:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.217979] [t154:83848:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.557267] [t154:83848:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.557506] [t154:83848:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.601772] [t154:83848:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.052957] [t153:118150:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.189232] [t153:118150:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.537604] [t153:118150:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.537753] [t153:118150:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.599748] [t153:118150:0] 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ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.546037] [t153:118216:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.600107] [t153:118216:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.031112] [t153:118469:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.172228] [t153:118469:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.541086] [t153:118469:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.541298] [t153:118469:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.599289] [t153:118469:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372560.997036] [t153:118065:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.147868] [t153:118065:0] parser.c:1914 UCX INFO 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[t156:153274:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.031063] [t153:118228:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.175381] [t153:118228:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.548339] [t153:118228:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.548523] [t153:118228:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.599590] [t153:118228:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.141643] [t156:153273:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.283798] [t156:153273:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.529198] [t156:153273:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.529402] [t156:153273:0] ucp_worker.c:1866 UCX INFO 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[t156:153278:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.527510] [t156:153278:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.610055] [t156:153278:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372560.829753] [t153:118084:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372560.917169] [t153:118084:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.537268] [t153:118084:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.537453] [t153:118084:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.599108] [t153:118084:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.088577] [t156:153266:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.230731] [t156:153266:0] 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[t156:153268:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.262989] [t156:153268:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.529681] [t156:153268:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.529822] [t156:153268:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.615115] [t156:153268:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.139014] [t156:153262:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.282184] [t156:153262:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.535532] [t156:153262:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.535692] [t156:153262:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.620531] [t156:153262:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.146559] [t156:153267:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.297602] [t156:153267:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.534839] [t156:153267:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.534970] [t156:153267:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.616581] [t156:153267:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.146572] [t156:153275:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.297131] [t156:153275:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.529075] [t156:153275:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.529212] [t156:153275:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.615039] [t156:153275:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.149994] [t156:153279:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.294828] [t156:153279:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.529957] [t156:153279:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.530104] [t156:153279:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.611397] [t156:153279:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.139657] [t156:153237:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.282745] [t156:153237:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.529553] [t156:153237:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.529717] [t156:153237:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.616101] [t156:153237:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.152080] [t156:153239:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.296847] [t156:153239:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.529062] [t156:153239:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.529202] [t156:153239:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.610542] [t156:153239:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.107214] [t156:153265:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.257021] [t156:153265:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.529589] [t156:153265:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.529742] [t156:153265:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.614329] [t156:153265:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.071426] [t156:153175:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.199279] [t156:153175:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.530661] [t156:153175:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.530798] [t156:153175:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.616169] [t156:153175:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.112817] [t156:153281:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.260460] [t156:153281:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.535209] [t156:153281:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.535355] [t156:153281:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.619419] [t156:153281:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.094664] [t156:153171:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.255400] [t156:153171:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.529079] [t156:153171:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.529226] [t156:153171:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.610253] [t156:153171:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372561.135452] [t156:153277:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372561.280620] [t156:153277:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372561.527125] [t156:153277:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372561.527280] [t156:153277:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372561.609635] [t156:153277:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); diff --git a/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.nw b/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.nw index b701c940e2..91aa00cd6c 100644 --- a/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.nw +++ b/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.nw @@ -58,18 +58,19 @@ END scf thresh 1.0e-10 -tol2e 1.0e-10 -doublet +tol2e 1.0e-13 +doublet rohf end tce freeze atomic creomsd(t) +eomsol 1 tilesize 10 -thresh 1.0d-6 +thresh 5.0d-6 nroots 2 end -task tce energy +task tce energy diff --git a/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.out b/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.out index 5be2d62fec..9219d6ea32 100644 --- a/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.out +++ b/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.out @@ -1,5 +1,6 @@ - argument 1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.nw - + argument 1 = /tahoma/edo/singularity_2022/tce_cr_eom_t_ch_rohf.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -63,7 +64,7 @@ END scf thresh 1.0e-10 -tol2e 1.0e-10 +tol2e 1.0e-13 doublet rohf end @@ -71,11 +72,13 @@ end tce freeze atomic creomsd(t) +eomsol 1 tilesize 10 -thresh 1.0d-6 +thresh 5.0d-6 nroots 2 end + task tce energy ================================================================================ @@ -83,26 +86,26 @@ task tce energy - - - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ - - + + + Northwest Computational Chemistry Package (NWChem) 7.2.1 + -------------------------------------------------------- + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2018 + + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -118,21 +121,21 @@ task tce energy Job information --------------- - hostname = durian - program = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem - date = Thu Sep 26 23:16:53 2019 + hostname = t46.emsl.pnl.gov + program = /opt/nwchem/bin/nwchem + date = Wed Aug 14 18:01:23 2024 - compiled = Thu_Sep_26_22:43:35_2019 - source = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem - nwchem branch = Development - nwchem revision = cd4eb9a3 - ga revision = 5.7.0 + compiled = Sun_Aug_11_02:24:18_2024 + source = /nwchem + nwchem branch = 7.2.1 + nwchem revision = v7.2.0-beta1-1101-g8c82c82ec5 + ga revision = v5.8.2-170-gd94901ef use scalapack = T - input = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.nw + input = /tahoma/edo/singularity_2022/tce_cr_eom_t_ch_rohf.nw prefix = tce_cr_eom_t_ch_rohf. data base = ./tce_cr_eom_t_ch_rohf.db status = startup - nproc = 3 + nproc = 70 time left = -1s @@ -140,58 +143,58 @@ task tce energy Memory information ------------------ - heap = 208704538 doubles = 1592.3 Mbytes - stack = 208704543 doubles = 1592.3 Mbytes - global = 417409088 doubles = 3184.6 Mbytes (distinct from heap & stack) - total = 834818169 doubles = 6369.2 Mbytes + heap = 142647226 doubles = 1088.3 Mbytes + stack = 142647231 doubles = 1088.3 Mbytes + global = 81512704 doubles = 621.9 Mbytes (distinct from heap & stack) + total = 366807161 doubles = 2798.5 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 -0.15997143 2 H 1.0000 0.00000000 0.00000000 0.95982857 - + Atomic Mass ----------- - + C 12.000000 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 2.8353844383 @@ -199,39 +202,39 @@ task tce energy ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.11980 - - + + XYZ format geometry ------------------- 2 geometry C 0.00000000 0.00000000 -0.15997143 H 0.00000000 0.00000000 0.95982857 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -244,6 +247,9 @@ task tce energy + library name resolved from: environment + library file name is: + Basis "ao basis" -> "" (spherical) ----- H (Hydrogen) @@ -254,17 +260,17 @@ task tce energy 1 S 5.09478800E+00 0.045316 1 S 1.15878600E+00 0.202846 1 S 3.25840000E-01 0.503709 - + 2 S 1.02741000E-01 1.000000 - + 3 S 3.24000000E-02 1.000000 - + 4 P 1.15880000E+00 0.188440 4 P 3.25800000E-01 0.882420 - + 5 P 1.02700000E-01 0.117800 5 P 3.24000000E-02 0.004200 - + C (Carbon) ---------- Exponent Coefficients @@ -274,31 +280,31 @@ task tce energy 1 S 1.78350830E+02 0.036344 1 S 5.08159420E+01 0.130600 1 S 1.68235620E+01 0.318931 - + 2 S 6.17577600E+00 0.438742 2 S 2.41804900E+00 0.214974 - + 3 S 5.11900000E-01 1.000000 - + 4 S 1.56590000E-01 1.000000 - + 5 S 4.79000000E-02 1.000000 - + 6 P 1.88418000E+01 0.013887 6 P 4.15924000E+00 0.086279 6 P 1.20671000E+00 0.288744 6 P 3.85540000E-01 0.499411 - + 7 P 1.21940000E-01 1.000000 - + 8 P 3.85680000E-02 1.000000 - + 9 D 1.20670000E+00 0.262850 9 D 3.85500000E-01 0.804300 - + 10 D 1.21900000E-01 0.653500 10 D 3.86000000E-02 0.863600 - + Summary of "ao basis" -> "" (spherical) @@ -311,8 +317,8 @@ task tce energy NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 33 @@ -337,21 +343,21 @@ task tce energy Symmetry analysis of basis -------------------------- - + a1 17 a2 2 b1 7 b2 7 - - Forming initial guess at 0.0s - + Forming initial guess at 0.2s + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -38.16907199 - + Non-variational initial energy ------------------------------ @@ -360,7 +366,7 @@ task tce energy 2-e energy = 15.526287 HOMO = -0.109413 LUMO = -0.109413 - + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Warning - the HOMO and LUMO are degenerate and you are using symmetry. @@ -369,10 +375,10 @@ task tce energy off symmetry. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated @@ -381,17 +387,17 @@ task tce energy !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 a1 4 b2 5 b1 - 6 a1 7 a1 8 b2 9 b1 10 a1 - 11 b2 12 b1 13 a1 14 a1 - - Starting SCF solution at 0.1s + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 b1 5 b2 + 6 a1 7 a1 8 b2 9 b1 10 a1 + 11 b1 12 b2 13 a1 14 a1 + + + Starting SCF solution at 0.3s @@ -400,44 +406,44 @@ task tce energy Convergence threshold : 1.000E-10 Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-10 + Final Fock-matrix accuracy: 1.000E-13 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -38.2466100885 3.94D-01 1.50D-01 0.1 - 2 -38.2708722641 1.28D-01 6.00D-02 0.1 - 3 -38.2730074095 5.80D-03 3.27D-03 0.2 - 4 -38.2730174191 9.83D-06 5.28D-06 0.4 - 5 -38.2730174191 5.77D-11 2.12D-11 0.7 + 1 -38.2466100885 3.94D-01 1.50D-01 0.4 + 2 -38.2708722641 1.28D-01 6.00D-02 0.5 + 3 -38.2730074095 5.80D-03 3.27D-03 0.7 + 4 -38.2730174191 9.83D-06 5.28D-06 0.9 + 5 -38.2730174191 5.77D-11 2.12D-11 1.2 Final ROHF results ------------------ - Total SCF energy = -38.273017419106 - One-electron energy = -56.586145224910 - Two-electron energy = 15.477743367514 + Total SCF energy = -38.273017419110 + One-electron energy = -56.586145224912 + Two-electron energy = 15.477743367511 Nuclear repulsion energy = 2.835384438291 - Time for solution = 0.6s + Time for solution = 0.9s + - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - - 1 a1 2 a1 3 a1 4 b2 5 b1 - 6 a1 7 a1 8 b2 9 b1 10 a1 - 11 a1 12 b1 13 b2 14 a2 - + + 1 a1 2 a1 3 a1 4 b1 5 b2 + 6 a1 7 a1 8 b1 9 b2 10 a1 + 11 a1 12 b2 13 b1 14 a2 + Final eigenvalues ----------------- @@ -456,121 +462,121 @@ task tce energy 12 0.1882 13 0.1922 14 0.2059 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-8.303779D-01 Symmetry=a1 - MO Center= -3.2D-17, 1.0D-17, 3.0D-01, r^2= 7.8D-01 + MO Center= 2.0D-17, 3.9D-17, 3.0D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.445896 1 C s 4 0.370941 1 C s 25 0.353528 2 H s 2 -0.207107 1 C s 8 0.158676 1 C pz - + Vector 3 Occ=2.000000D+00 E=-4.551808D-01 Symmetry=a1 - MO Center= -3.6D-17, -1.5D-16, -2.4D-01, r^2= 1.2D+00 + MO Center= 6.3D-17, 2.7D-16, -2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.524802 1 C pz 4 -0.450147 1 C s 25 0.341889 2 H s 3 -0.265477 1 C s 26 0.225202 2 H s 5 -0.167484 1 C s - - Vector 4 Occ=1.000000D+00 E=-1.339236D-01 Symmetry=b2 - MO Center= 1.9D-31, 1.3D-16, -1.1D-01, r^2= 1.1D+00 + + Vector 4 Occ=1.000000D+00 E=-1.339236D-01 Symmetry=b1 + MO Center= -5.8D-17, -3.5D-32, -1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.747968 1 C py 10 0.346294 1 C py - - Vector 5 Occ=0.000000D+00 E= 2.564756D-02 Symmetry=b1 - MO Center= -8.0D-19, -5.4D-31, -4.5D-03, r^2= 4.5D+00 + 6 0.747968 1 C px 9 0.346294 1 C px + + Vector 5 Occ=0.000000D+00 E= 2.564756D-02 Symmetry=b2 + MO Center= -5.6D-34, 1.1D-16, -4.5D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.593858 1 C px 6 0.411246 1 C px - 9 0.302644 1 C px - + 13 0.593858 1 C py 7 0.411246 1 C py + 10 0.302644 1 C py + Vector 6 Occ=0.000000D+00 E= 3.665571D-02 Symmetry=a1 - MO Center= 3.7D-17, 6.8D-19, 1.3D+00, r^2= 1.4D+01 + MO Center= -8.9D-19, -3.0D-16, 1.3D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.225305 1 C s 27 -4.003219 2 H s 26 -2.007175 2 H s 14 1.287097 1 C pz 4 0.768741 1 C s 11 0.695590 1 C pz 33 0.567890 2 H pz 22 0.323624 1 C d 0 - + Vector 7 Occ=0.000000D+00 E= 1.044442D-01 Symmetry=a1 - MO Center= 8.4D-18, -1.0D-18, -8.3D-01, r^2= 1.2D+01 + MO Center= -1.4D-15, 5.3D-16, -8.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.635107 1 C s 14 2.155341 1 C pz 26 -2.001298 2 H s 27 -1.760459 2 H s 22 0.558775 1 C d 0 4 0.537677 1 C s 11 0.271619 1 C pz - - Vector 8 Occ=0.000000D+00 E= 1.079290D-01 Symmetry=b2 - MO Center= 1.6D-30, 4.2D-16, 2.5D-01, r^2= 1.2D+01 + + Vector 8 Occ=0.000000D+00 E= 1.079290D-01 Symmetry=b1 + MO Center= -4.5D-16, -3.1D-31, 2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.363786 1 C py 32 -0.448939 2 H py - 21 0.348365 1 C d -1 10 -0.244748 1 C py - - Vector 9 Occ=0.000000D+00 E= 1.342459D-01 Symmetry=b1 - MO Center= -1.1D-15, -3.1D-30, 2.4D-01, r^2= 9.1D+00 + 12 1.363786 1 C px 31 -0.448939 2 H px + 23 -0.348365 1 C d 1 9 -0.244748 1 C px + + Vector 9 Occ=0.000000D+00 E= 1.342459D-01 Symmetry=b2 + MO Center= 1.9D-32, 1.9D-16, 2.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.273441 1 C px 31 -0.581399 2 H px - 9 -0.448693 1 C px 23 -0.423825 1 C d 1 - 6 -0.382126 1 C px - + 13 1.273441 1 C py 32 -0.581399 2 H py + 10 -0.448693 1 C py 21 0.423825 1 C d -1 + 7 -0.382126 1 C py + Vector 10 Occ=0.000000D+00 E= 1.765988D-01 Symmetry=a1 - MO Center= 4.5D-16, -3.0D-16, 3.6D-01, r^2= 1.2D+01 + MO Center= 2.0D-16, -3.0D-19, 3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 9.091876 1 C s 26 -5.652078 2 H s 27 -5.346166 2 H s 14 2.122168 1 C pz 11 1.966017 1 C pz 33 1.769861 2 H pz - 4 1.605421 1 C s 22 1.031540 1 C d 0 + 4 1.605421 1 C s 22 1.031541 1 C d 0 3 -0.310560 1 C s - + Vector 11 Occ=0.000000D+00 E= 1.856999D-01 Symmetry=a1 - MO Center= 1.8D-15, -2.6D-15, -3.2D-01, r^2= 9.4D+00 + MO Center= 1.5D-15, -1.1D-16, -3.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.940407 1 C s 27 -1.394499 2 H s 22 -0.919563 1 C d 0 14 0.516348 1 C pz 4 -0.452527 1 C s 33 0.291719 2 H pz - 24 0.201075 1 C d 2 - - Vector 12 Occ=0.000000D+00 E= 1.882140D-01 Symmetry=b1 - MO Center= 1.6D-17, 5.6D-30, -9.4D-01, r^2= 9.5D+00 + 24 -0.201075 1 C d 2 + + Vector 12 Occ=0.000000D+00 E= 1.882140D-01 Symmetry=b2 + MO Center= -1.0D-31, -2.5D-16, -9.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.352371 1 C d 1 31 0.756951 2 H px - 9 -0.556239 1 C px - - Vector 13 Occ=0.000000D+00 E= 1.921703D-01 Symmetry=b2 - MO Center= -3.1D-30, 2.7D-16, -9.1D-01, r^2= 9.7D+00 + 21 1.352371 1 C d -1 32 -0.756951 2 H py + 10 0.556239 1 C py + + Vector 13 Occ=0.000000D+00 E= 1.921703D-01 Symmetry=b1 + MO Center= 1.4D-15, 4.9D-31, -9.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.380465 1 C d -1 32 -0.812649 2 H py - 10 0.529346 1 C py - + 23 1.380465 1 C d 1 31 0.812649 2 H px + 9 -0.529346 1 C px + Vector 14 Occ=0.000000D+00 E= 2.058621D-01 Symmetry=a2 - MO Center= 4.7D-30, -9.3D-31, -1.6D-01, r^2= 8.5D+00 + MO Center= 9.7D-32, -3.4D-31, -1.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.014484 1 C d -2 - + Vector 15 Occ=0.000000D+00 E= 2.068785D-01 Symmetry=a1 - MO Center= 3.5D-17, -1.5D-16, -1.5D-01, r^2= 8.6D+00 + MO Center= 1.1D-16, 4.3D-17, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.994725 1 C s 24 -0.991415 1 C d 2 + 5 0.994725 1 C s 24 0.991415 1 C d 2 27 -0.613431 2 H s 26 -0.394157 2 H s 14 0.216311 1 C pz 33 0.213586 2 H pz - + Vector 16 Occ=0.000000D+00 E= 3.206241D-01 Symmetry=a1 - MO Center= -3.3D-16, 1.2D-16, 7.5D-01, r^2= 8.3D+00 + MO Center= -5.4D-17, 3.3D-17, 7.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.008993 1 C s 26 -5.578650 2 H s @@ -578,24 +584,24 @@ task tce energy 11 1.969103 1 C pz 22 1.617239 1 C d 0 33 -0.883497 2 H pz 4 0.445624 1 C s 8 0.310703 1 C pz 25 -0.179934 2 H s - - Vector 17 Occ=0.000000D+00 E= 3.535166D-01 Symmetry=b2 - MO Center= 6.8D-32, 1.6D-15, 1.3D+00, r^2= 6.1D+00 + + Vector 17 Occ=0.000000D+00 E= 3.535166D-01 Symmetry=b1 + MO Center= -6.2D-16, -2.3D-32, 1.3D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.874473 2 H py 10 -1.331654 1 C py - 21 -1.168384 1 C d -1 13 -0.866977 1 C py - - Vector 18 Occ=0.000000D+00 E= 3.551960D-01 Symmetry=b1 - MO Center= -2.7D-16, -3.8D-31, 1.2D+00, r^2= 6.1D+00 + 31 2.874473 2 H px 9 -1.331654 1 C px + 23 1.168384 1 C d 1 12 -0.866977 1 C px + + Vector 18 Occ=0.000000D+00 E= 3.551960D-01 Symmetry=b2 + MO Center= -2.5D-32, -6.0D-16, 1.2D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 2.894974 2 H px 9 -1.485066 1 C px - 23 1.186963 1 C d 1 12 -0.801176 1 C px - 6 -0.187748 1 C px - + 32 2.894974 2 H py 10 -1.485066 1 C py + 21 -1.186963 1 C d -1 13 -0.801176 1 C py + 7 -0.187748 1 C py + Vector 19 Occ=0.000000D+00 E= 4.799639D-01 Symmetry=a1 - MO Center= -2.2D-16, 1.0D-16, 9.5D-01, r^2= 6.4D+00 + MO Center= -6.5D-17, -7.6D-17, 9.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 10.262961 2 H s 5 -8.070871 1 C s @@ -603,9 +609,9 @@ task tce energy 27 3.851941 2 H s 11 -3.374518 1 C pz 14 -1.364959 1 C pz 8 -0.253716 1 C pz 25 0.168272 2 H s - + Vector 20 Occ=0.000000D+00 E= 6.350295D-01 Symmetry=a1 - MO Center= 3.2D-16, 3.6D-16, -4.7D-01, r^2= 4.1D+00 + MO Center= 3.3D-17, 5.5D-17, -4.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.058404 1 C pz 25 -0.953866 2 H s @@ -613,7 +619,7 @@ task tce energy 4 0.582721 1 C s 22 0.503540 1 C d 0 8 -0.466507 1 C pz 14 -0.406107 1 C pz 27 -0.198766 2 H s 17 -0.164255 1 C d 0 - + center of mass -------------- @@ -624,7 +630,7 @@ task tce energy 4.163324724159 0.000000000000 0.000000000000 0.000000000000 4.163324724159 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -632,36 +638,36 @@ task tce energy ----------- ------ ------------------------------------------------------- 1 C 6 6.03 0.83 1.15 0.88 0.97 0.07 1.66 0.46 0.00 0.02 -0.00 2 H 1 0.97 0.86 0.11 0.00 0.05 -0.05 - + Mulliken analysis of the open-shell density ------------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 0.99 0.00 -0.00 0.00 0.00 0.00 0.71 0.27 0.01 0.00 0.00 - 2 H 1 0.01 -0.00 0.00 -0.00 0.01 -0.00 - + 1 C 6 0.99 0.00 -0.00 -0.00 0.00 0.00 0.71 0.27 0.01 0.00 0.00 + 2 H 1 0.01 0.00 -0.00 -0.00 0.01 -0.00 + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 -0.000000 -1.000000 7.000000 - - 1 1 0 0 0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 -0.000000 0.000000 - 1 0 0 1 0.616248 0.211397 0.000000 - - 2 2 0 0 -4.189546 -0.779843 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.783214 -2.339529 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.616248 0.211397 -0.000000 + + 2 2 0 0 -5.783214 -2.339529 0.000000 + 2 1 1 0 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 0.000000 + 2 0 2 0 -4.189546 -0.779843 0.000000 + 2 0 1 1 -0.000000 -0.000000 0.000000 2 0 0 2 -5.787243 -0.859958 3.838237 - + NWChem Extensible Many-Electron Theory Module --------------------------------------------- - + ====================================================== This portion of the program was automatically generated by a Tensor Contraction Engine (TCE). @@ -671,10 +677,10 @@ task tce energy TCE is a product of Battelle and PNNL. Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). ====================================================== - + General Information ------------------- - Number of processors : 3 + Number of processors : 70 Wavefunction type : Restricted open-shell Hartree-Fock No. of electrons : 7 Alpha electrons : 4 @@ -691,14 +697,14 @@ task tce energy Number of AO shells : 15 Use of symmetry is : on Symmetry adaption is : on - Schwarz screening : 0.10D-09 - + Schwarz screening : 0.10D-12 + Correlation Information ----------------------- Calculation type : Coupled-cluster singles & doubles w/ perturbation Perturbative correction : completely renormalized EOMCCSD(T) Max iterations : 100 - Residual threshold : 0.10D-05 + Residual threshold : 0.50D-05 T(0) DIIS level shift : 0.00D+00 L(0) DIIS level shift : 0.00D+00 T(1) DIIS level shift : 0.00D+00 @@ -712,8 +718,8 @@ task tce energy Symmetry restriction : off Dipole & oscillator str : off I/O scheme : Global Array Library - L-threshold : 0.10D-05 - EOM-threshold : 0.10D-05 + L-threshold : 0.50D-05 + EOM-threshold : 0.50D-05 no EOMCCSD initial starts read in TCE RESTART OPTIONS READ_INT: F @@ -728,16 +734,17 @@ task tce energy D4D5: F quantumc: F qrotation: F + pwtce: F qducc: F - nacto: 0 - nrotv: 0 - nrot: 0 - + nacto: 0 + nrotv: 0 + nrot: 0 + Memory Information ------------------ - Available GA space size is 1252225086 doubles - Available MA space size is 417406188 doubles - + Available GA space size is 5705887102 doubles + Available MA space size is 285291564 doubles + Maximum block size supplied by input Maximum block size 10 doubles @@ -746,13 +753,13 @@ task tce energy Block Spin Irrep Size Offset Alpha ------------------------------------------------- 1 alpha a1 2 doubles 0 1 - 2 alpha b2 1 doubles 2 2 + 2 alpha b1 1 doubles 2 2 3 beta a1 2 doubles 3 3 4 alpha a1 7 doubles 5 4 5 alpha a1 7 doubles 12 5 6 alpha a2 2 doubles 19 6 - 7 alpha b1 7 doubles 21 7 - 8 alpha b2 6 doubles 28 8 + 7 alpha b1 6 doubles 21 7 + 8 alpha b2 7 doubles 27 8 9 beta a1 7 doubles 34 9 10 beta a1 7 doubles 41 10 11 beta a2 2 doubles 48 11 @@ -762,84 +769,83 @@ task tce energy Global array virtual files algorithm will be used Parallel file system coherency ......... OK - + Fock matrix recomputed 1-e file size = 716 1-e file name = ./tce_cr_eom_t_ch_rohf.f1 Cpu & wall time / sec 0.0 0.0 - + tce_ao2e: fast2e=1 half-transformed integrals in memory - + 2-e (intermediate) file size = 2445894 2-e (intermediate) file name = ./tce_cr_eom_t_ch_rohf.v2i - Cpu & wall time / sec 0.2 0.2 - + Cpu & wall time / sec 0.0 0.0 + tce_mo2e: fast2e=1 2-e integrals stored in memory - + 2-e file size = 512628 2-e file name = ./tce_cr_eom_t_ch_rohf.v2 - Cpu & wall time / sec 0.1 0.1 - T1-number-of-tasks 5 - + Cpu & wall time / sec 0.0 0.0 + T1-number-of-tasks 5 + t1 file size = 62 t1 file name = ./tce_cr_eom_t_ch_rohf.t1 t1 file handle = -998 - T2-number-of-boxes 34 - + T2-number-of-boxes 34 + t2 file size = 3956 t2 file name = ./tce_cr_eom_t_ch_rohf.t2 t2 file handle = -995 - - CCSD iterations - ----------------------------------------------------------------- - Iter Residuum Correlation Cpu Wall V2*C2 - ----------------------------------------------------------------- - 1 0.0994221705886 -0.0896035856493 0.0 0.0 0.0 - 2 0.0371548181210 -0.1054320430829 0.0 0.0 0.0 - 3 0.0189067419356 -0.1094093532760 0.0 0.0 0.0 - 4 0.0108834231666 -0.1109939476113 0.0 0.0 0.0 - 5 0.0067034089150 -0.1117003447524 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0023554480831 -0.1126035295976 0.1 0.2 0.0 - 7 0.0014347337242 -0.1125968476659 0.1 0.1 0.0 - 8 0.0009801863640 -0.1126076622769 0.0 0.0 0.0 - 9 0.0006886437301 -0.1126193272509 0.0 0.0 0.0 - 10 0.0004888014735 -0.1126272823710 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000909735326 -0.1126490272848 0.0 0.0 0.0 - 12 0.0000394813238 -0.1126515325527 0.0 0.0 0.0 - 13 0.0000223922768 -0.1126531813327 0.0 0.0 0.0 - 14 0.0000145948241 -0.1126543550546 0.0 0.0 0.0 - 15 0.0000104058032 -0.1126546879768 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 15 5 - 16 0.0000046250242 -0.1126554852914 0.0 0.0 0.0 - 17 0.0000028654170 -0.1126553600467 0.0 0.0 0.0 - 18 0.0000019709901 -0.1126553681834 0.0 0.0 0.0 - 19 0.0000013838098 -0.1126553885178 0.0 0.0 0.0 - 20 0.0000009828485 -0.1126554026357 0.0 0.0 0.0 +CCSD iterations + --------------------------------------------------------- + Iter Residuum Correlation Cpu Wall + --------------------------------------------------------- +NEW TASK SCHEDULING +CCSD_T1_NTS --- OK +CCSD_T2_NTS --- OK + 1 0.0994221705886 -0.0896035856467 0.1 0.1 + 2 0.0371548181228 -0.1054320430798 0.0 0.0 + 3 0.0189067419362 -0.1094093532729 0.0 0.0 + 4 0.0108834231669 -0.1109939476083 0.0 0.0 + 5 0.0067034089151 -0.1117003447494 0.0 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0023554480824 -0.1126035295949 0.0 0.0 + 7 0.0014347337239 -0.1125968476630 0.0 0.0 + 8 0.0009801863638 -0.1126076622740 0.0 0.0 + 9 0.0006886437300 -0.1126193272480 0.0 0.0 + 10 0.0004888014733 -0.1126272823682 0.0 0.0 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000909735327 -0.1126490272819 0.0 0.0 + 12 0.0000394813238 -0.1126515325498 0.0 0.0 + 13 0.0000223922768 -0.1126531813299 0.0 0.0 + 14 0.0000145948241 -0.1126543550517 0.0 0.0 + 15 0.0000104058032 -0.1126546879739 0.0 0.0 + MICROCYCLE DIIS UPDATE: 15 5 + 16 0.0000046250242 -0.1126554852885 0.0 0.0 ----------------------------------------------------------------- Iterations converged - CCSD correlation energy / hartree = -0.112655402635655 - CCSD total energy / hartree = -38.385672821741466 + CCSD correlation energy / hartree = -0.112655485288547 + CCSD total energy / hartree = -38.385672904398795 Singles contributions Doubles contributions - - Ground-state symmetry is b2 - + + Ground-state symmetry is b1 + ========================================= - Excited-state calculation ( b2 symmetry) + Excited-state calculation ( b1 symmetry) ========================================= Dim. of EOMCC iter. space 500 - + x1 file size = 62 - + x2 file size = 3956 EOMCCSD SOLVER TYPE 1 + maxdiff = 0.32709388081809565 No. of initial right vectors 4 @@ -849,201 +855,196 @@ task tce energy -------------------------------------------------------------- Iteration 1 using 4 trial vectors - 0.2683886645791 0.3812054474384 10.37313 - 0.2441673650222 0.4440200703316 12.08241 0.2 0.2 +EOMCCSD_X1_NTS --- OK +EOMCCSD_X2_NTS --- OK + 0.2683886232735 0.3812055523084 10.37314 + 0.2441661612208 0.4440201444847 12.08241 0.3 0.3 Iteration 2 using 6 trial vectors - 0.0660114704945 0.3118050510009 8.48465 - 0.0730738450682 0.3796440445064 10.33064 0.1 0.1 + 0.0660114907393 0.3118051474946 8.48465 + 0.0730746067702 0.3796441779635 10.33065 0.2 0.2 Iteration 3 using 8 trial vectors - 0.0318635588667 0.3057405545391 8.31963 - 0.0510759965458 0.3688851635489 10.03788 0.1 0.1 + 0.0318635704474 0.3057406441844 8.31963 + 0.0510772924572 0.3688849462055 10.03787 0.3 0.3 Iteration 4 using 10 trial vectors - 0.0176143931478 0.3040215190300 8.27285 - 0.0910259921543 0.3579804005018 9.74115 0.1 0.1 + 0.0176144633907 0.3040216062620 8.27285 + 0.0910295838181 0.3579794485153 9.74112 0.3 0.3 Iteration 5 using 12 trial vectors - 0.0174870949524 0.3034042585494 8.25605 - 0.1062326534536 0.3188373630727 8.67601 0.1 0.1 + 0.0174876269350 0.3034043264720 8.25606 + 0.1062303691609 0.3188362489215 8.67598 0.4 0.4 Iteration 6 using 14 trial vectors - 0.0291913239615 0.3021414692549 8.22169 - 0.0420106569761 0.3061166927976 8.32986 0.1 0.1 + 0.0291932366808 0.3021413713879 8.22169 + 0.0420078559920 0.3061164110120 8.32985 0.5 0.5 Iteration 7 using 16 trial vectors - 0.0263158748796 0.2999833984837 8.16297 - 0.0163047342912 0.3042190523388 8.27823 0.1 0.1 + 0.0263161678186 0.2999831578046 8.16296 + 0.0163035535610 0.3042190370118 8.27822 0.5 0.5 Iteration 8 using 18 trial vectors - 0.0260305139474 0.2986308535878 8.12616 - 0.0124684990114 0.3037116534581 8.26442 0.1 0.1 + 0.0260306605929 0.2986305984723 8.12616 + 0.0124679299565 0.3037116876330 8.26442 0.6 0.6 Iteration 9 using 20 trial vectors - 0.0249461197592 0.2971164169114 8.08495 - 0.0111995800262 0.3034414133408 8.25706 0.1 0.1 + 0.0249465350968 0.2971161412161 8.08495 + 0.0111993959253 0.3034414685571 8.25707 0.6 0.6 Iteration 10 using 22 trial vectors - 0.0349412343702 0.2947862647153 8.02155 - 0.0135274290194 0.3030666518012 8.24687 0.2 0.2 + 0.0349417614118 0.2947859023687 8.02154 + 0.0135274302528 0.3030667133530 8.24687 0.7 0.7 Iteration 11 using 24 trial vectors - 0.0454532559359 0.2901289993191 7.89482 - 0.0169740128095 0.3023061057857 8.22617 0.2 0.3 + 0.0454527292643 0.2901286210368 7.89480 + 0.0169744056091 0.3023061515890 8.22617 0.8 0.8 Iteration 12 using 26 trial vectors - 0.0327160269956 0.2868005382781 7.80424 - 0.0147945744486 0.3016919495416 8.20946 0.1 0.2 + 0.0327152211128 0.2868002857560 7.80424 + 0.0147950297328 0.3016919546831 8.20946 0.8 0.8 Iteration 13 using 28 trial vectors - 0.0237432262841 0.2846522613398 7.74579 - 0.0125218053110 0.3013311523299 8.19964 0.1 0.2 + 0.0237427737740 0.2846520978101 7.74578 + 0.0125222850865 0.3013311284923 8.19964 0.9 0.9 Iteration 14 using 30 trial vectors - 0.0134924386843 0.2839102995023 7.72560 - 0.0077877293100 0.3010723901814 8.19260 0.1 0.2 + 0.0134921121985 0.2839101708912 7.72559 + 0.0077879825528 0.3010723515773 8.19260 1.0 1.0 Iteration 15 using 32 trial vectors - 0.0084072469243 0.2837630836935 7.72159 - 0.0051081344981 0.3009557716911 8.18943 0.1 0.2 + 0.0084069190373 0.2837629707242 7.72159 + 0.0051082454377 0.3009557264375 8.18943 1.1 1.1 Iteration 16 using 34 trial vectors - 0.0054289759667 0.2836483084323 7.71847 - 0.0034364590683 0.3008868020752 8.18755 0.1 0.2 + 0.0054287619197 0.2836482047553 7.71846 + 0.0034365397167 0.3008867535935 8.18755 1.1 1.1 Iteration 17 using 36 trial vectors - 0.0048046323731 0.2836074460115 7.71735 - 0.0034053063486 0.3008825065267 8.18743 0.2 0.2 + 0.0048046495544 0.2836073412686 7.71735 + 0.0034055059687 0.3008824570979 8.18743 1.2 1.2 Iteration 18 using 38 trial vectors - 0.0032986369280 0.2835764733347 7.71651 - 0.0028844339059 0.3008945210539 8.18776 0.1 0.2 + 0.0032987901933 0.2835763713291 7.71651 + 0.0028847455982 0.3008944729124 8.18776 1.3 1.3 Iteration 19 using 40 trial vectors - 0.0018299387571 0.2835627480793 7.71614 - 0.0018936025162 0.3008799288042 8.18736 0.2 0.2 + 0.0018300475571 0.2835626430953 7.71614 + 0.0018938516705 0.3008798785253 8.18736 1.4 1.4 Iteration 20 using 42 trial vectors - 0.0007583602859 0.2835595421419 7.71605 - 0.0008811880552 0.3008650916091 8.18696 0.2 0.3 + 0.0007584161167 0.2835594352947 7.71605 + 0.0008813167487 0.3008650389076 8.18696 1.5 1.5 Iteration 21 using 44 trial vectors - 0.0003144954094 0.2835568057962 7.71598 - 0.0003983421515 0.3008687397086 8.18706 0.2 0.2 + 0.0003145328817 0.2835566982170 7.71597 + 0.0003984178954 0.3008686876706 8.18706 1.6 1.6 Iteration 22 using 46 trial vectors - 0.0001706676906 0.2835567387897 7.71597 - 0.0002354289416 0.3008713941285 8.18713 0.3 0.4 + 0.0001706908317 0.2835566309738 7.71597 + 0.0002354780561 0.3008713425814 8.18713 1.8 1.8 Iteration 23 using 48 trial vectors - 0.0000703868470 0.2835569581156 7.71598 - 0.0001047388080 0.3008712532337 8.18713 0.2 0.3 + 0.0000703943585 0.2835568502178 7.71598 + 0.0001047578591 0.3008712014799 8.18713 1.8 1.8 Iteration 24 using 50 trial vectors - 0.0000274664234 0.2835566458063 7.71597 - 0.0000428821808 0.3008707638961 8.18711 0.2 0.3 + 0.0000274692603 0.2835565378322 7.71597 + 0.0000428897951 0.3008707120430 8.18711 1.9 1.9 Iteration 25 using 52 trial vectors - 0.0000108108801 0.2835564300647 7.71597 - 0.0000172538646 0.3008708006957 8.18711 0.2 0.3 + 0.0000108119674 0.2835563220691 7.71596 + 0.0000172569331 0.3008707488678 8.18711 2.1 2.1 Iteration 26 using 54 trial vectors - 0.0000042099656 0.2835564234824 7.71597 - 0.0000072091987 0.3008708154593 8.18711 0.2 0.3 + 0.0000042104515 0.2835563154885 7.71596 + 0.0000072105802 0.3008707636433 8.18711 1.8 1.8 - Iteration 27 using 56 trial vectors - 0.0000016616796 0.2835564454680 7.71597 - 0.0000030118551 0.3008708389278 8.18712 0.3 0.3 - - Iteration 28 using 58 trial vectors - 0.0000007264492 0.2835564517336 7.71597 - 0.0000014123255 0.3008708289254 8.18712 0.2 0.3 - - Iteration 29 using 59 trial vectors - 0.0000003175373 0.2835564472470 7.71597 - 0.0000006300789 0.3008708286921 8.18712 0.1 0.2 + Iteration 27 using 55 trial vectors + 0.0000017492092 0.2835563371401 7.71596 + 0.0000029940704 0.3008707860771 8.18711 1.3 1.3 -------------------------------------------------------------- Iterations converged ------------------ Excited state root 1 - Excitation energy / hartree = 0.283556447247013 - / eV = 7.715966802747220 + Excitation energy / hartree = 0.283556337140056 + / eV = 7.715963806583208 largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 6a1 (alpha) --- 3a1 (alpha) -0.2868878865 - 10a1 (alpha) --- 3a1 (alpha) 0.1980320614 - 6a1 (beta ) --- 3a1 (beta ) 0.7526333126 - 10a1 (beta ) --- 3a1 (beta ) -0.3918695833 - 16a1 (beta ) --- 3a1 (beta ) 0.1219884937 - 19a1 (beta ) --- 3a1 (beta ) -0.1220670336 + 6a1 (alpha) --- 3a1 (alpha) 0.2868889046 + 10a1 (alpha) --- 3a1 (alpha) -0.1980316923 + 6a1 (beta ) --- 3a1 (beta ) -0.7526332465 + 10a1 (beta ) --- 3a1 (beta ) 0.3918687780 + 16a1 (beta ) --- 3a1 (beta ) -0.1219886928 + 19a1 (beta ) --- 3a1 (beta ) 0.1220677172 Doubles contributions - 6a1 (alpha) 4b2 (beta ) --- 4b2 (alpha) 3a1 (beta ) -0.1375421245 + 6a1 (alpha) 4b1 (beta ) --- 4b1 (alpha) 3a1 (beta ) 0.1375423225 ------------------ Excited state root 2 - Excitation energy / hartree = 0.300870828692133 - / eV = 8.187115294476868 + Excitation energy / hartree = 0.300870786077148 + / eV = 8.187114134863629 largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 6a1 (alpha) --- 3a1 (alpha) -0.5504553714 - 10a1 (alpha) --- 3a1 (alpha) 0.2737267315 - 8b2 (alpha) --- 4b2 (alpha) -0.5778494937 - 17b2 (alpha) --- 4b2 (alpha) -0.1057451673 - 6a1 (beta ) --- 3a1 (beta ) -0.3023467334 + 6a1 (alpha) --- 3a1 (alpha) 0.5504666200 + 10a1 (alpha) --- 3a1 (alpha) -0.2737340831 + 8b1 (alpha) --- 4b1 (alpha) 0.5778279491 + 17b1 (alpha) --- 4b1 (alpha) 0.1057420512 + 6a1 (beta ) --- 3a1 (beta ) 0.3023553869 Doubles contributions - 6a1 (alpha) 4b2 (beta ) --- 4b2 (alpha) 3a1 (beta ) -0.2122156820 - 10a1 (alpha) 4b2 (beta ) --- 4b2 (alpha) 3a1 (beta ) 0.1027968445 + 6a1 (alpha) 4b1 (beta ) --- 4b1 (alpha) 3a1 (beta ) 0.2122215761 + 10a1 (alpha) 4b1 (beta ) --- 4b1 (alpha) 3a1 (beta ) -0.1028007836 ======= CR-EOMCCSD(T) calculation ====== -corresponding R0 value = 0.005128 +corresponding R0 value = -0.005128 CR-EOMCCSD(T) Intermediates cpu wall time 0.2 0.2 - cr_N i1_1 nr of boxes 20 - cr_N i1_2 nr of boxes 155 - creom_N i2_1 nr of boxes 20 - creom_N i2_2 nr of boxes 155 - creom_N i2_3 nr of boxes 20 - creom_N i2_4 nr of boxes 155 + cr_N i1_1 nr of boxes 20 + cr_N i1_2 nr of boxes 155 + creom_N i2_1 nr of boxes 20 + creom_N i2_2 nr of boxes 155 + creom_N i2_3 nr of boxes 20 + creom_N i2_4 nr of boxes 155 -CR-EOMCCSD(T) triples loop cpu wall 0.1 0.1 +CR-EOMCCSD(T) triples loop cpu wall 0.0 0.0 - CR-EOMCCSD(T) total energy / hartree = -38.105219144165893 - CR-EOMCCSD(T) excitation energy (eV) = 7.63154 - + CR-EOMCCSD(T) total energy / hartree = -38.105219327618087 + CR-EOMCCSD(T) excitation energy (eV) = 7.63153 + ======= CR-EOMCCSD(T) calculation ====== -corresponding R0 value = -0.008362 +corresponding R0 value = 0.008363 -CR-EOMCCSD(T) Intermediates cpu wall time 0.1 0.2 - cr_N i1_1 nr of boxes 20 - cr_N i1_2 nr of boxes 155 - creom_N i2_1 nr of boxes 20 - creom_N i2_2 nr of boxes 155 - creom_N i2_3 nr of boxes 20 - creom_N i2_4 nr of boxes 155 +CR-EOMCCSD(T) Intermediates cpu wall time 0.2 0.2 + cr_N i1_1 nr of boxes 20 + cr_N i1_2 nr of boxes 155 + creom_N i2_1 nr of boxes 20 + creom_N i2_2 nr of boxes 155 + creom_N i2_3 nr of boxes 20 + creom_N i2_4 nr of boxes 155 -CR-EOMCCSD(T) triples loop cpu wall 0.0 0.1 +CR-EOMCCSD(T) triples loop cpu wall 0.0 0.0 - CR-EOMCCSD(T) total energy / hartree = -38.088716756078270 - CR-EOMCCSD(T) excitation energy (eV) = 8.08059 - - + CR-EOMCCSD(T) total energy / hartree = -38.088717006145643 + CR-EOMCCSD(T) excitation energy (eV) = 8.08058 + + ========================================= - Excited-state calculation ( b1 symmetry) + Excited-state calculation ( b2 symmetry) ========================================= Dim. of EOMCC iter. space 500 - + x1 file size = 15 - + x2 file size = 1910 EOMCCSD SOLVER TYPE 1 + maxdiff = 0.26916954316722408 No. of initial right vectors 2 @@ -1053,317 +1054,166 @@ CR-EOMCCSD(T) triples loop cpu wall 0.0 0.1 -------------------------------------------------------------- Iteration 1 using 2 trial vectors - 0.3220745802194 0.0807949978261 2.19854 - 0.2688888117055 0.3866108023273 10.52022 0.1 0.1 +EOMCCSD_X1_NTS --- OK +EOMCCSD_X2_NTS --- OK + 0.3220745741111 0.0807949446446 2.19854 + 0.2688887721959 0.3866109067400 10.52022 0.2 0.2 Iteration 2 using 4 trial vectors - 0.0844761480357 0.0057938409524 0.15766 - 0.0699446433259 0.3129363058294 8.51543 0.1 0.1 + 0.0844761369727 0.0057937835183 0.15766 + 0.0699446603503 0.3129364008180 8.51544 0.2 0.2 Iteration 3 using 6 trial vectors - 0.0321520671524 0.0011224715983 0.03054 - 0.0305999370384 0.3062027308266 8.33220 0.1 0.1 + 0.0321520575222 0.0011224140103 0.03054 + 0.0305999463713 0.3062028197299 8.33221 0.2 0.2 Iteration 4 using 8 trial vectors - 0.0116383766583 0.0003816855893 0.01039 - 0.0138709027612 0.3049093393011 8.29701 0.1 0.1 + 0.0116383696169 0.0003816270931 0.01038 + 0.0138709081387 0.3049094304783 8.29701 0.3 0.3 Iteration 5 using 10 trial vectors - 0.0047676688164 0.0002200304811 0.00599 - 0.0078100127175 0.3045521338999 8.28729 0.1 0.1 + 0.0047676628355 0.0002199712707 0.00599 + 0.0078100152437 0.3045522243197 8.28729 0.3 0.3 Iteration 6 using 12 trial vectors - 0.0019816142156 0.0001728701339 0.00470 - 0.0051524731812 0.3044762069787 8.28522 0.1 0.1 + 0.0019816113259 0.0001728107649 0.00470 + 0.0051524788379 0.3044762969808 8.28523 0.4 0.4 Iteration 7 using 14 trial vectors - 0.0007046635201 0.0001677378237 0.00456 - 0.0025502081237 0.3044201927306 8.28370 0.1 0.1 + 0.0007046619920 0.0001676782946 0.00456 + 0.0025502287087 0.3044202826808 8.28370 0.4 0.4 Iteration 8 using 16 trial vectors - 0.0002142580484 0.0001717303317 0.00467 - 0.0011246319831 0.3043983567071 8.28310 0.1 0.1 + 0.0002142576934 0.0001716707842 0.00467 + 0.0011246521941 0.3043984464667 8.28311 0.5 0.5 Iteration 9 using 18 trial vectors - 0.0000691697873 0.0001714496831 0.00467 - 0.0006655551333 0.3044011890853 8.28318 0.1 0.2 + 0.0000691696786 0.0001713901374 0.00466 + 0.0006655735383 0.3044012787423 8.28318 0.5 0.5 Iteration 10 using 20 trial vectors - 0.0000218879764 0.0001710048046 0.00465 - 0.0004390575626 0.3044050048979 8.28329 0.1 0.1 + 0.0000218879505 0.0001709452607 0.00465 + 0.0004390671495 0.3044050945253 8.28329 0.6 0.6 Iteration 11 using 22 trial vectors - 0.0000072591550 0.0001709040310 0.00465 - 0.0002458550957 0.3044029262822 8.28323 0.1 0.1 + 0.0000072591464 0.0001708444874 0.00465 + 0.0002458553874 0.3044030158497 8.28323 0.6 0.6 Iteration 12 using 24 trial vectors - 0.0000024691405 0.0001709085349 0.00465 - 0.0001454641584 0.3044030223793 8.28323 0.1 0.1 + 0.0000024691370 0.0001708489914 0.00465 + 0.0001454588116 0.3044031119396 8.28323 0.6 0.6 - Iteration 13 using 26 trial vectors - 0.0000008428502 0.0001709126277 0.00465 - 0.0000984446010 0.3044039946709 8.28326 0.1 0.1 + Iteration 13 using 25 trial vectors + 0.0000023489690 0.0001708489878 0.00465 + 0.0000977334717 0.3044040015888 8.28326 0.5 0.5 - Iteration 14 using 27 trial vectors - 0.0000008383964 0.0001709123347 0.00465 - 0.0000908901222 0.3044036870696 8.28325 0.1 0.1 + Iteration 14 using 26 trial vectors + 0.0000023450835 0.0001708496494 0.00465 + 0.0000906822676 0.3044037249145 8.28325 0.6 0.6 - Iteration 15 using 28 trial vectors - 0.0000008378846 0.0001709123653 0.00465 - 0.0000711423252 0.3044033154819 8.28324 0.1 0.2 + Iteration 15 using 27 trial vectors + 0.0000023395832 0.0001708498854 0.00465 + 0.0000713527365 0.3044034387780 8.28324 0.6 0.6 - Iteration 16 using 29 trial vectors - 0.0000008372295 0.0001709122887 0.00465 - 0.0000415754998 0.3044037007849 8.28325 0.1 0.1 + Iteration 16 using 28 trial vectors + 0.0000023390456 0.0001708498039 0.00465 + 0.0000423633245 0.3044038041065 8.28325 0.6 0.6 - Iteration 17 using 30 trial vectors - 0.0000008350919 0.0001709124864 0.00465 - 0.0000334471725 0.3044036595267 8.28325 0.1 0.1 + Iteration 17 using 29 trial vectors + 0.0000023398752 0.0001708496313 0.00465 + 0.0000331799340 0.3044037327442 8.28325 0.6 0.6 - Iteration 18 using 31 trial vectors - 0.0000008334992 0.0001709123509 0.00465 - 0.0000224563615 0.3044034869507 8.28324 0.1 0.1 + Iteration 18 using 30 trial vectors + 0.0000023411095 0.0001708497791 0.00465 + 0.0000218488845 0.3044035628418 8.28325 0.7 0.7 - Iteration 19 using 32 trial vectors - 0.0000008359340 0.0001709123865 0.00465 - 0.0000141591213 0.3044035582893 8.28325 0.1 0.1 + Iteration 19 using 31 trial vectors + 0.0000023294483 0.0001708494371 0.00465 + 0.0000138017649 0.3044036499593 8.28325 0.7 0.7 - Iteration 20 using 33 trial vectors - 0.0000008302790 0.0001709125494 0.00465 - 0.0000110247991 0.3044036121044 8.28325 0.1 0.1 + Iteration 20 using 32 trial vectors + 0.0000023354889 0.0001708498583 0.00465 + 0.0000110287258 0.3044037155272 8.28325 0.7 0.7 - Iteration 21 using 34 trial vectors - 0.0000008230549 0.0001709126313 0.00465 - 0.0000060476756 0.3044035572387 8.28325 0.1 0.1 + Iteration 21 using 33 trial vectors + 0.0000023140893 0.0001708502933 0.00465 + 0.0000062536717 0.3044036523766 8.28325 0.7 0.7 - Iteration 22 using 35 trial vectors - 0.0000008230851 0.0001709126453 0.00465 - 0.0000030001004 0.3044035503867 8.28325 0.1 0.1 - - Iteration 23 using 36 trial vectors - 0.0000008257098 0.0001709127747 0.00465 - 0.0000015845920 0.3044035577309 8.28325 0.1 0.1 - - Iteration 24 using 37 trial vectors - 0.0000008229158 0.0001709128460 0.00465 - 0.0000009091436 0.3044035597918 8.28325 0.0 0.1 + Iteration 22 using 34 trial vectors + 0.0000022767084 0.0001708497890 0.00465 + 0.0000030416218 0.3044036395990 8.28325 0.6 0.6 -------------------------------------------------------------- Iterations converged ------------------ Excited state root 1 - Excitation energy / hartree = 0.000170912845957 - / eV = 0.004650777149916 + Excitation energy / hartree = 0.000170849788973 + / eV = 0.004649061281351 largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 5b1 (alpha) --- 4b2 (alpha) -0.8271031575 - 9b1 (alpha) --- 4b2 (alpha) 0.4768814355 - 18b1 (alpha) --- 4b2 (alpha) 0.1090711493 - 22b1 (alpha) --- 4b2 (alpha) 0.1624538933 + 5b2 (alpha) --- 4b1 (alpha) 0.8271031796 + 9b2 (alpha) --- 4b1 (alpha) -0.4768814596 + 18b2 (alpha) --- 4b1 (alpha) -0.1090711126 + 22b2 (alpha) --- 4b1 (alpha) -0.1624538542 Doubles contributions ------------------ Excited state root 2 - Excitation energy / hartree = 0.304403559791822 - / eV = 8.283245839745300 + Excitation energy / hartree = 0.304403639599014 + / eV = 8.283248011410427 largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 5b1 (alpha) --- 4b2 (alpha) -0.4985007370 - 9b1 (alpha) --- 4b2 (alpha) -0.7859129462 - 18b1 (alpha) --- 4b2 (alpha) -0.1723201185 - 22b1 (alpha) --- 4b2 (alpha) -0.1531006069 + 5b2 (alpha) --- 4b1 (alpha) 0.4985009522 + 9b2 (alpha) --- 4b1 (alpha) 0.7859127825 + 18b2 (alpha) --- 4b1 (alpha) 0.1723196741 + 22b2 (alpha) --- 4b1 (alpha) 0.1531002641 Doubles contributions ======= CR-EOMCCSD(T) calculation ====== corresponding R0 value = 0.000000 CR-EOMCCSD(T) Intermediates cpu wall time 0.1 0.1 - creom_N i2_1 nr of boxes 13 - creom_N i2_2 nr of boxes 147 - creom_N i2_3 nr of boxes 20 - creom_N i2_4 nr of boxes 155 + creom_N i2_1 nr of boxes 13 + creom_N i2_2 nr of boxes 147 + creom_N i2_3 nr of boxes 20 + creom_N i2_4 nr of boxes 155 CR-EOMCCSD(T) triples loop cpu wall 0.0 0.0 - CR-EOMCCSD(T) total energy / hartree = -38.387277231188186 + CR-EOMCCSD(T) total energy / hartree = -38.387277372211628 CR-EOMCCSD(T) excitation energy (eV) = -0.04366 - + ======= CR-EOMCCSD(T) calculation ====== corresponding R0 value = 0.000000 CR-EOMCCSD(T) Intermediates cpu wall time 0.1 0.1 - creom_N i2_1 nr of boxes 13 - creom_N i2_2 nr of boxes 147 - creom_N i2_3 nr of boxes 20 - creom_N i2_4 nr of boxes 155 + creom_N i2_1 nr of boxes 13 + creom_N i2_2 nr of boxes 147 + creom_N i2_3 nr of boxes 20 + creom_N i2_4 nr of boxes 155 CR-EOMCCSD(T) triples loop cpu wall 0.0 0.0 - CR-EOMCCSD(T) total energy / hartree = -38.083014216884948 - CR-EOMCCSD(T) excitation energy (eV) = 8.23576 - - - ========================================= - Excited-state calculation ( a2 symmetry) - ========================================= - Dim. of EOMCC iter. space 500 - - x1 file size = 30 - - x2 file size = 2320 + CR-EOMCCSD(T) total energy / hartree = -38.083014201565781 + CR-EOMCCSD(T) excitation energy (eV) = 8.23577 - EOMCCSD SOLVER TYPE 1 - No. of initial right vectors 5 - - EOM-CCSD right-hand side iterations - -------------------------------------------------------------- - Residuum Omega / hartree Omega / eV Cpu Wall - -------------------------------------------------------------- - - Iteration 1 using 5 trial vectors - 0.2880052614464 0.1579511358970 4.29807 - 0.3038632023256 0.2231822949479 6.07310 0.1 0.2 - - Iteration 2 using 7 trial vectors - 0.1379405998595 0.0579919318239 1.57804 - 0.0993655385078 0.1459262078795 3.97086 0.1 0.1 - - Iteration 3 using 9 trial vectors - 0.0551125182132 0.0363270122986 0.98851 - 0.0757740120006 0.1294255857094 3.52185 0.1 0.1 - - Iteration 4 using 11 trial vectors - 0.0186749149277 0.0336732848279 0.91630 - 0.0518111274750 0.1218841958156 3.31664 0.1 0.1 - - Iteration 5 using 13 trial vectors - 0.0063942550296 0.0333866568969 0.90850 - 0.0275502105821 0.1190881637314 3.24056 0.1 0.1 - - Iteration 6 using 15 trial vectors - 0.0024321868273 0.0333687281976 0.90801 - 0.0135051748305 0.1183637437466 3.22084 0.1 0.1 - - Iteration 7 using 17 trial vectors - 0.0008714042107 0.0333727340760 0.90812 - 0.0058517216021 0.1181870317983 3.21603 0.2 0.2 - - Iteration 8 using 19 trial vectors - 0.0002762914924 0.0333746182064 0.90817 - 0.0022075938295 0.1181583601336 3.21525 0.1 0.2 - - Iteration 9 using 21 trial vectors - 0.0000924228132 0.0333752679097 0.90819 - 0.0007457232125 0.1181476547874 3.21496 0.1 0.1 - - Iteration 10 using 23 trial vectors - 0.0000318781418 0.0333753505433 0.90819 - 0.0002831510638 0.1181434728833 3.21485 0.1 0.1 - - Iteration 11 using 25 trial vectors - 0.0000101987631 0.0333753142000 0.90819 - 0.0001054506400 0.1181436493180 3.21485 0.1 0.1 - - Iteration 12 using 27 trial vectors - 0.0000030800807 0.0333753248824 0.90819 - 0.0000354965866 0.1181442786136 3.21487 0.1 0.1 - - Iteration 13 using 29 trial vectors - 0.0000010219330 0.0333753342438 0.90819 - 0.0000126198026 0.1181444135914 3.21487 0.1 0.1 - - Iteration 14 using 31 trial vectors - 0.0000003219822 0.0333753361695 0.90819 - 0.0000045122265 0.1181444159554 3.21487 0.1 0.1 - - Iteration 15 using 32 trial vectors - 0.0000002702447 0.0333753353445 0.90819 - 0.0000014332345 0.1181444195161 3.21487 0.1 0.1 - - Iteration 16 using 33 trial vectors - 0.0000002684233 0.0333753352520 0.90819 - 0.0000004601410 0.1181444223884 3.21487 0.1 0.1 - -------------------------------------------------------------- - Iterations converged - ------------------ - - Excited state root 1 - Excitation energy / hartree = 0.033375335252001 - / eV = 0.908189467512479 - largest EOMCCSD amplitudes: R1 and R2 - - Singles contributions - 5b1 (alpha) --- 3a1 (alpha) 0.5431071203 - 9b1 (alpha) --- 3a1 (alpha) -0.3214925048 - 22b1 (alpha) --- 3a1 (alpha) -0.1047154575 - 5b1 (beta ) --- 3a1 (beta ) -0.5326614868 - 9b1 (beta ) --- 3a1 (beta ) 0.3103903550 - - Doubles contributions - 5b1 (alpha) 4b2 (beta ) --- 4b2 (alpha) 3a1 (beta ) 0.3123331550 - 9b1 (alpha) 4b2 (beta ) --- 4b2 (alpha) 3a1 (beta ) -0.1880654816 - ------------------ - - Excited state root 2 - Excitation energy / hartree = 0.118144422388413 - / eV = 3.214874674616813 - largest EOMCCSD amplitudes: R1 and R2 - - Singles contributions - 5b1 (alpha) --- 3a1 (alpha) -0.5616583170 - 9b1 (alpha) --- 3a1 (alpha) 0.2920275331 - 5b1 (beta ) --- 3a1 (beta ) -0.6349698229 - 9b1 (beta ) --- 3a1 (beta ) 0.3122692166 - - Doubles contributions - 5b1 (alpha) 4b2 (beta ) --- 4b2 (alpha) 3a1 (beta ) -0.1230790808 -======= CR-EOMCCSD(T) calculation ====== -corresponding R0 value = 0.000000 - -CR-EOMCCSD(T) Intermediates cpu wall time 0.1 0.1 - creom_N i2_1 nr of boxes 13 - creom_N i2_2 nr of boxes 147 - creom_N i2_3 nr of boxes 20 - creom_N i2_4 nr of boxes 155 - - -CR-EOMCCSD(T) triples loop cpu wall 0.0 0.0 - - CR-EOMCCSD(T) total energy / hartree = -38.356829021979365 - CR-EOMCCSD(T) excitation energy (eV) = 0.78488 - -======= CR-EOMCCSD(T) calculation ====== -corresponding R0 value = 0.000000 - -CR-EOMCCSD(T) Intermediates cpu wall time 0.1 0.1 - creom_N i2_1 nr of boxes 13 - creom_N i2_2 nr of boxes 147 - creom_N i2_3 nr of boxes 20 - creom_N i2_4 nr of boxes 155 - - -CR-EOMCCSD(T) triples loop cpu wall 0.0 0.0 - - CR-EOMCCSD(T) total energy / hartree = -38.269729710579966 - CR-EOMCCSD(T) excitation energy (eV) = 3.15497 - - ========================================= Excited-state calculation ( a1 symmetry) ========================================= Dim. of EOMCC iter. space 500 - + x1 file size = 40 - + x2 file size = 2832 EOMCCSD SOLVER TYPE 1 + maxdiff = 0.23936780704700061 No. of initial right vectors 3 @@ -1373,175 +1223,299 @@ CR-EOMCCSD(T) triples loop cpu wall 0.0 0.0 -------------------------------------------------------------- Iteration 1 using 3 trial vectors - 0.2881703340639 0.3364392092252 9.15498 - 0.2815549670884 0.3840868664076 10.45154 0.1 0.1 +EOMCCSD_X1_NTS --- OK +EOMCCSD_X2_NTS --- OK + 0.2881702724538 0.3364393133399 9.15498 + 0.2815549276773 0.3840869834146 10.45154 0.2 0.2 Iteration 2 using 5 trial vectors - 0.0912228965723 0.2574042810629 7.00433 - 0.0716118588105 0.3144279488704 8.55602 0.1 0.1 + 0.0912229053301 0.2574043827680 7.00433 + 0.0716118841165 0.3144280578417 8.55603 0.2 0.2 Iteration 3 using 7 trial vectors - 0.0560348189837 0.2409922247841 6.55773 - 0.0434811051946 0.3050527175666 8.30091 0.1 0.1 + 0.0560348025669 0.2409923233404 6.55774 + 0.0434811370865 0.3050528138360 8.30091 0.3 0.3 Iteration 4 using 9 trial vectors - 0.0284036291082 0.2361185686327 6.42512 - 0.1195391950892 0.2937258114032 7.99269 0.1 0.1 + 0.0284036342192 0.2361186744667 6.42512 + 0.1195394952718 0.2937258894318 7.99269 0.3 0.3 Iteration 5 using 11 trial vectors - 0.1860476960226 0.1660396207999 4.51817 - 0.0143085648684 0.2357062919178 6.41390 0.1 0.1 + 0.1860475221931 0.1660396503386 4.51817 + 0.0143085878600 0.2357064018078 6.41390 0.4 0.4 Iteration 6 using 13 trial vectors - 0.0713579494770 0.1339591626388 3.64522 - 0.0088397600296 0.2354796153371 6.40773 0.1 0.2 + 0.0713579149497 0.1339592565404 3.64522 + 0.0088397850592 0.2354797236501 6.40773 0.4 0.4 Iteration 7 using 15 trial vectors - 0.0447626836716 0.1284216478460 3.49453 - 0.0146280239686 0.2353418763039 6.40398 0.2 0.2 + 0.0447628853315 0.1284217094500 3.49453 + 0.0146282018942 0.2353419815156 6.40398 0.5 0.5 Iteration 8 using 17 trial vectors - 0.0380931640187 0.1237013333744 3.36609 - 0.1553447706979 0.2205134449926 6.00048 0.1 0.1 + 0.0380932627381 0.1237013387979 3.36609 + 0.1553439795284 0.2205130948536 6.00047 0.5 0.5 Iteration 9 using 19 trial vectors - 0.0180979769443 0.1218168772736 3.31481 - 0.0632672193870 0.1960821762122 5.33567 0.1 0.1 + 0.0180979616449 0.1218168724110 3.31481 + 0.0632667487216 0.1960821386158 5.33567 0.6 0.6 Iteration 10 using 21 trial vectors - 0.0061783058636 0.1214640566003 3.30521 - 0.0240313919646 0.1916990091628 5.21640 0.1 0.1 + 0.0061782874032 0.1214640519062 3.30521 + 0.0240311916844 0.1916990416823 5.21640 0.6 0.6 Iteration 11 using 23 trial vectors - 0.0021775919554 0.1214235805337 3.30411 - 0.0096250550952 0.1911621538503 5.20179 0.1 0.1 + 0.0021775856394 0.1214235755379 3.30411 + 0.0096249889129 0.1911621949207 5.20179 0.7 0.7 Iteration 12 using 25 trial vectors - 0.0007035792407 0.1214129727989 3.30382 - 0.0035174614842 0.1910737943016 5.19938 0.1 0.2 + 0.0007035787709 0.1214129677351 3.30382 + 0.0035174473467 0.1910738360905 5.19939 0.8 0.8 Iteration 13 using 27 trial vectors - 0.0002281339233 0.1214102463788 3.30374 - 0.0014191119630 0.1910482454540 5.19869 0.1 0.2 + 0.0002281341840 0.1214102413276 3.30374 + 0.0014191068923 0.1910482878176 5.19869 0.8 0.8 Iteration 14 using 29 trial vectors - 0.0000773695572 0.1214103973355 3.30375 - 0.0005946388044 0.1910427195369 5.19854 0.1 0.2 + 0.0000773696855 0.1214103922810 3.30375 + 0.0005946367427 0.1910427620119 5.19854 0.9 0.9 Iteration 15 using 31 trial vectors - 0.0000271827583 0.1214104797275 3.30375 - 0.0002389433679 0.1910420851041 5.19852 0.1 0.2 + 0.0000271827907 0.1214104746717 3.30375 + 0.0002389422531 0.1910421275209 5.19852 1.0 1.0 Iteration 16 using 33 trial vectors - 0.0000089405732 0.1214104891595 3.30375 - 0.0000837852158 0.1910416145217 5.19851 0.1 0.2 + 0.0000089405619 0.1214104841037 3.30375 + 0.0000837847557 0.1910416569242 5.19851 1.0 1.0 Iteration 17 using 35 trial vectors - 0.0000030790811 0.1214105111988 3.30375 - 0.0000281353454 0.1910415668397 5.19851 0.1 0.2 + 0.0000030790707 0.1214105061426 3.30375 + 0.0000281351374 0.1910416092326 5.19851 0.9 0.9 - Iteration 18 using 37 trial vectors - 0.0000009886239 0.1214105158479 3.30375 - 0.0000092684515 0.1910414917878 5.19851 0.1 0.2 + Iteration 18 using 36 trial vectors + 0.0000020280484 0.1214105090063 3.30375 + 0.0000092649684 0.1910415326744 5.19851 0.9 0.9 - Iteration 19 using 38 trial vectors - 0.0000006961105 0.1214105150622 3.30375 - 0.0000034250933 0.1910414571825 5.19850 0.1 0.1 - - Iteration 20 using 39 trial vectors - 0.0000006642648 0.1214105144691 3.30375 - 0.0000015263972 0.1910414582635 5.19850 0.1 0.1 - - Iteration 21 using 40 trial vectors - 0.0000006572557 0.1214105144483 3.30375 - 0.0000006332139 0.1910414637321 5.19850 0.2 0.3 + Iteration 19 using 37 trial vectors + 0.0000019104846 0.1214105081927 3.30375 + 0.0000034337757 0.1910414987775 5.19851 0.7 0.7 -------------------------------------------------------------- Iterations converged ------------------ Excited state root 1 - Excitation energy / hartree = 0.121410514448318 - / eV = 3.303749599357950 + Excitation energy / hartree = 0.121410508192742 + / eV = 3.303749429134995 largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 4b2 (beta ) --- 3a1 (beta ) 0.9173762063 + 4b1 (beta ) --- 3a1 (beta ) 0.9173767480 Doubles contributions - 5b1 (alpha) 5b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) -0.2271046257 - 5b1 (alpha) 9b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) 0.1296224222 - 9b1 (alpha) 5b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) 0.1369007614 + 5b2 (alpha) 5b2 (beta ) --- 4b1 (alpha) 3a1 (beta ) -0.2271034422 + 5b2 (alpha) 9b2 (beta ) --- 4b1 (alpha) 3a1 (beta ) 0.1296215120 + 9b2 (alpha) 5b2 (beta ) --- 4b1 (alpha) 3a1 (beta ) 0.1368999538 ------------------ Excited state root 2 - Excitation energy / hartree = 0.191041463732061 - / eV = 5.198504941136884 + Excitation energy / hartree = 0.191041498777497 + / eV = 5.198505894772124 largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 4b2 (beta ) --- 3a1 (beta ) -0.3427941902 + 4b1 (beta ) --- 3a1 (beta ) -0.3427936639 Doubles contributions - 5b1 (alpha) 5b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) -0.6872346855 - 5b1 (alpha) 9b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) 0.3557514589 - 5b1 (alpha) 22b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) 0.1193322425 - 9b1 (alpha) 5b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) 0.3880090871 - 9b1 (alpha) 9b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) -0.1739666600 - 22b1 (alpha) 5b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) 0.1382333092 + 5b2 (alpha) 5b2 (beta ) --- 4b1 (alpha) 3a1 (beta ) -0.6872354478 + 5b2 (alpha) 9b2 (beta ) --- 4b1 (alpha) 3a1 (beta ) 0.3557490042 + 5b2 (alpha) 22b2 (beta ) --- 4b1 (alpha) 3a1 (beta ) 0.1193316240 + 9b2 (alpha) 5b2 (beta ) --- 4b1 (alpha) 3a1 (beta ) 0.3880108097 + 9b2 (alpha) 9b2 (beta ) --- 4b1 (alpha) 3a1 (beta ) -0.1739660082 + 22b2 (alpha) 5b2 (beta ) --- 4b1 (alpha) 3a1 (beta ) 0.1382347814 ======= CR-EOMCCSD(T) calculation ====== corresponding R0 value = 0.000000 CR-EOMCCSD(T) Intermediates cpu wall time 0.1 0.1 - creom_N i2_1 nr of boxes 19 - creom_N i2_2 nr of boxes 151 - creom_N i2_3 nr of boxes 20 - creom_N i2_4 nr of boxes 155 + creom_N i2_1 nr of boxes 19 + creom_N i2_2 nr of boxes 151 + creom_N i2_3 nr of boxes 20 + creom_N i2_4 nr of boxes 155 CR-EOMCCSD(T) triples loop cpu wall 0.0 0.0 - CR-EOMCCSD(T) total energy / hartree = -38.267576521710183 + CR-EOMCCSD(T) total energy / hartree = -38.267576547337100 CR-EOMCCSD(T) excitation energy (eV) = 3.21357 - + ======= CR-EOMCCSD(T) calculation ====== corresponding R0 value = 0.000000 CR-EOMCCSD(T) Intermediates cpu wall time 0.1 0.1 - creom_N i2_1 nr of boxes 19 - creom_N i2_2 nr of boxes 151 - creom_N i2_3 nr of boxes 20 - creom_N i2_4 nr of boxes 155 + creom_N i2_1 nr of boxes 19 + creom_N i2_2 nr of boxes 151 + creom_N i2_3 nr of boxes 20 + creom_N i2_4 nr of boxes 155 CR-EOMCCSD(T) triples loop cpu wall 0.0 0.0 - CR-EOMCCSD(T) total energy / hartree = -38.225564169008010 + CR-EOMCCSD(T) total energy / hartree = -38.225564230435992 CR-EOMCCSD(T) excitation energy (eV) = 4.35678 - - Task times cpu: 13.5s wall: 17.3s - - + + ========================================= + Excited-state calculation ( a2 symmetry) + ========================================= + Dim. of EOMCC iter. space 500 + + x1 file size = 30 + + x2 file size = 2320 + + EOMCCSD SOLVER TYPE 1 + maxdiff = 0.48182837707913700 + + No. of initial right vectors 5 + + EOM-CCSD right-hand side iterations + -------------------------------------------------------------- + Residuum Omega / hartree Omega / eV Cpu Wall + -------------------------------------------------------------- + + Iteration 1 using 5 trial vectors +EOMCCSD_X1_NTS --- OK +EOMCCSD_X2_NTS --- OK + 0.2880052690473 0.1579511677325 4.29807 + 0.3038631498571 0.2231822972130 6.07310 0.4 0.4 + + Iteration 2 using 7 trial vectors + 0.1379406190982 0.0579919915913 1.57804 + 0.0993656761793 0.1459262079509 3.97086 0.2 0.2 + + Iteration 3 using 9 trial vectors + 0.0551125455649 0.0363270640068 0.98851 + 0.0757741156893 0.1294255186094 3.52185 0.3 0.3 + + Iteration 4 using 11 trial vectors + 0.0186749231077 0.0336733343049 0.91630 + 0.0518109144170 0.1218841465837 3.31664 0.3 0.3 + + Iteration 5 using 13 trial vectors + 0.0063942617729 0.0333867062242 0.90850 + 0.0275500680946 0.1190881432477 3.24055 0.4 0.4 + + Iteration 6 using 15 trial vectors + 0.0024321921291 0.0333687778741 0.90801 + 0.0135050999691 0.1183637313737 3.22084 0.4 0.4 + + Iteration 7 using 17 trial vectors + 0.0008714065785 0.0333727838096 0.90812 + 0.0058516824808 0.1181870212148 3.21603 0.5 0.5 + + Iteration 8 using 19 trial vectors + 0.0002762924473 0.0333746679438 0.90817 + 0.0022075783044 0.1181583498670 3.21525 0.6 0.6 + + Iteration 9 using 21 trial vectors + 0.0000924231752 0.0333753176465 0.90819 + 0.0007457185909 0.1181476446520 3.21496 0.6 0.6 + + Iteration 10 using 23 trial vectors + 0.0000318782623 0.0333754002773 0.90819 + 0.0002831494258 0.1181434627738 3.21485 0.7 0.7 + + Iteration 11 using 25 trial vectors + 0.0000101987975 0.0333753639336 0.90819 + 0.0001054500660 0.1181436391997 3.21485 0.7 0.7 + + Iteration 12 using 27 trial vectors + 0.0000030800915 0.0333753746164 0.90819 + 0.0000354963964 0.1181442684877 3.21487 0.6 0.6 + + Iteration 13 using 28 trial vectors + 0.0000027496877 0.0333753774315 0.90819 + 0.0000126254775 0.1181444042973 3.21487 0.6 0.6 + + Iteration 14 using 29 trial vectors + 0.0000027320565 0.0333753772089 0.90819 + 0.0000045265300 0.1181444044080 3.21487 0.5 0.5 + -------------------------------------------------------------- + Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.033375377208867 + / eV = 0.908190609217403 + largest EOMCCSD amplitudes: R1 and R2 + + Singles contributions + 5b2 (alpha) --- 3a1 (alpha) 0.5431068909 + 9b2 (alpha) --- 3a1 (alpha) -0.3214925542 + 22b2 (alpha) --- 3a1 (alpha) -0.1047155504 + 5b2 (beta ) --- 3a1 (beta ) -0.5326615737 + 9b2 (beta ) --- 3a1 (beta ) 0.3103905379 + + Doubles contributions + 5b2 (alpha) 4b1 (beta ) --- 4b1 (alpha) 3a1 (beta ) 0.3123330994 + 9b2 (alpha) 4b1 (beta ) --- 4b1 (alpha) 3a1 (beta ) -0.1880654201 + ------------------ + + Excited state root 2 + Excitation energy / hartree = 0.118144404407951 + / eV = 3.214874185343352 + largest EOMCCSD amplitudes: R1 and R2 + + Singles contributions + 5b2 (alpha) --- 3a1 (alpha) -0.5616581289 + 9b2 (alpha) --- 3a1 (alpha) 0.2920274497 + 5b2 (beta ) --- 3a1 (beta ) -0.6349701347 + 9b2 (beta ) --- 3a1 (beta ) 0.3122690377 + + Doubles contributions + 5b2 (alpha) 4b1 (beta ) --- 4b1 (alpha) 3a1 (beta ) -0.1230784969 +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = 0.000000 + +CR-EOMCCSD(T) Intermediates cpu wall time 0.1 0.1 + creom_N i2_1 nr of boxes 13 + creom_N i2_2 nr of boxes 147 + creom_N i2_3 nr of boxes 20 + creom_N i2_4 nr of boxes 155 + + +CR-EOMCCSD(T) triples loop cpu wall 0.0 0.0 + + CR-EOMCCSD(T) total energy / hartree = -38.356829081113062 + CR-EOMCCSD(T) excitation energy (eV) = 0.78488 + +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = 0.000000 + +CR-EOMCCSD(T) Intermediates cpu wall time 0.1 0.1 + creom_N i2_1 nr of boxes 13 + creom_N i2_2 nr of boxes 147 + creom_N i2_3 nr of boxes 20 + creom_N i2_4 nr of boxes 155 + + +CR-EOMCCSD(T) triples loop cpu wall 0.0 0.0 + + CR-EOMCCSD(T) total energy / hartree = -38.269729808247099 + CR-EOMCCSD(T) excitation energy (eV) = 3.15497 + + + Task times cpu: 61.3s wall: 61.3s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 5.29e+04 5.29e+04 4.12e+05 5.31e+04 1.22e+05 0 0 3.88e+05 -number of processes/call -2.20e+13 1.55e+14 -4.50e+13 0.00e+00 0.00e+00 -bytes total: 7.53e+08 1.84e+07 1.17e+08 0.00e+00 0.00e+00 3.10e+06 -bytes remote: 3.75e+08 9.70e+06 7.60e+07 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 7908736 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1550,45 +1524,64 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 17 45 + maximum number of blocks 17 58 current total bytes 0 0 maximum total bytes 80152 22509912 maximum total K-bytes 81 22510 maximum total M-bytes 1 23 - - + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + AUTHORS ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, - Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 13.5s wall: 17.3s + Total times cpu: 61.4s wall: 61.4s