diff --git a/QA/tests/h2o-ssb-d-b3lyp/h2o-ssb-d-b3lyp.out b/QA/tests/h2o-ssb-d-b3lyp/h2o-ssb-d-b3lyp.out index 80f21e350c..13b0f05682 100644 --- a/QA/tests/h2o-ssb-d-b3lyp/h2o-ssb-d-b3lyp.out +++ b/QA/tests/h2o-ssb-d-b3lyp/h2o-ssb-d-b3lyp.out @@ -1,5 +1,6 @@ +All connections between all procs tested: SUCCESS argument 1 = h2o-ssb-d-b3lyp.nw - + ============================== echo of input deck ============================== @@ -8,8 +9,6 @@ title "h2o ssb-d-dft and b3lyp" echo start h2o-ssb-d-b3lyp -memory 500 mb - geometry units au O 0 0 0 H 0 1.430 -1.107 @@ -35,26 +34,26 @@ task dft hessian - - - Northwest Computational Chemistry Package (NWChem) 6.0 + + + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2010 + + Copyright (c) 1994-2013 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 -------------- @@ -70,46 +69,48 @@ task dft hessian Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Fri Jun 17 16:29:20 2011 + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/../bin/LINUX64/nwchem + date = Thu Jun 5 23:13:43 2014 - compiled = Fri_Jun_17_15:46:01_2011 - source = /home/niri/nwchem/nwchem-trunk - nwchem branch = Development - input = h2o-ssb-d-b3lyp.nw - prefix = h2o-ssb-d-b3lyp. - data base = ./h2o-ssb-d-b3lyp.db - status = startup - nproc = 4 - time left = -1s + compiled = Thu_Jun_05_12:39:44_2014 + source = /home/d3y133/nwchem-dev/nwchem-dev-2014-06-04 + nwchem branch = Development + nwchem revision = 25716 + ga revision = 10494 + input = h2o-ssb-d-b3lyp.nw + prefix = h2o-ssb-d-b3lyp. + data base = /home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir/h2o-ssb-d-b3lyp.db + status = startup + nproc = 2 + time left = -1s Memory information ------------------ - heap = 16384001 doubles = 125.0 Mbytes - stack = 16384001 doubles = 125.0 Mbytes - global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) - total = 65536002 doubles = 500.0 Mbytes + heap = 13107198 doubles = 100.0 Mbytes + stack = 13107195 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428793 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + h2o ssb-d-dft and b3lyp ----------------------- C2V symmetry detected @@ -117,25 +118,25 @@ task dft hessian ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.22140000 2 H 1.0000 -1.43000000 0.00000000 -0.88560000 3 H 1.0000 1.43000000 0.00000000 -0.88560000 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1971984402 @@ -144,33 +145,33 @@ task dft hessian X Y Z ---------------- ---------------- ---------------- 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 0.95697 2 Stretch 1 3 0.95697 3 Bend 2 1 3 104.51124 - - + + XYZ format geometry ------------------- 3 @@ -178,7 +179,7 @@ task dft hessian O 0.00000000 0.00000000 0.11715984 H -0.75672347 0.00000000 -0.46863937 H 0.75672347 0.00000000 -0.46863937 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -205,7 +206,7 @@ task dft hessian library name resolved from: environment - library file name is: + library file name is: Basis "ao basis" -> "" (cartesian) ----- @@ -219,21 +220,21 @@ task dft hessian 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -241,9 +242,9 @@ task dft hessian 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -254,23 +255,35 @@ task dft hessian H 6-31g* 2 2 2s - - + + NWChem Analytic Hessian ----------------------- - + itol2e modified to match energy convergence criterion. - + NWChem DFT Module ----------------- - - + + h2o ssb-d-dft and b3lyp - - + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31g* 6 15 3s2p1d + H 6-31g* 2 2 2s + + Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -288,7 +301,7 @@ task dft hessian Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 1.00D-06 - + XC Information -------------- SSB-D Method XC Functional @@ -297,7 +310,7 @@ task dft hessian KT1 gradient correction 0.359 non-local Perdew 1991 LDA Correlation Functional 1.000 local simplified PBE Correlation Potential 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: fine @@ -310,7 +323,7 @@ task dft hessian Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -325,7 +338,7 @@ task dft hessian dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -334,12 +347,12 @@ task dft hessian XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.75081731 - + Non-variational initial energy ------------------------------ @@ -348,164 +361,172 @@ task dft hessian 2-e energy = 36.620616 HOMO = -0.470482 LUMO = 0.114886 - - Time after variat. SCF: 0.1 - Time prior to 1st pass: 0.1 - Grid_pts file = ./h2o-ssb-d-b3lyp.gridpts.0 + Time after variat. SCF: 0.0 + Time prior to 1st pass: 0.0 + + #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir/h2o-ssb-d-b3lyp.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 94999998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir/h2o-ssb-d-b3lyp.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 231761 + Max. records in memory = 22 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 16.23 16234950 - Stack Space remaining (MW): 16.38 16383784 + Heap Space remaining (MW): 12.70 12704110 + Stack Space remaining (MW): 13.11 13106964 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.8983165675 -8.61D+01 4.70D-02 3.42D-01 0.1 - d= 0,ls=0.0,diis 2 -76.8779724800 2.03D-02 2.65D-02 6.42D-01 0.2 - d= 0,ls=0.0,diis 3 -76.9381501282 -6.02D-02 2.74D-03 1.11D-02 0.2 - d= 0,ls=0.0,diis 4 -76.9391738570 -1.02D-03 2.28D-04 6.24D-05 0.3 - d= 0,ls=0.0,diis 5 -76.9391797874 -5.93D-06 1.57D-05 1.30D-07 0.3 - d= 0,ls=0.0,diis 6 -76.9391798021 -1.47D-08 2.71D-06 5.93D-09 0.4 + d= 0,ls=0.0,diis 1 -76.8983467525 -8.61D+01 4.70D-02 3.42D-01 0.3 + d= 0,ls=0.0,diis 2 -76.8780025906 2.03D-02 2.65D-02 6.42D-01 0.5 + d= 0,ls=0.0,diis 3 -76.9381803540 -6.02D-02 2.74D-03 1.11D-02 0.7 + d= 0,ls=0.0,diis 4 -76.9392040902 -1.02D-03 2.28D-04 6.24D-05 0.9 + d= 0,ls=0.0,diis 5 -76.9392100206 -5.93D-06 1.57D-05 1.30D-07 1.1 + d= 0,ls=0.0,diis 6 -76.9392100353 -1.47D-08 2.71D-06 5.93D-09 1.3 - s6 scale factor = 0.847455000000 - vdW contrib = -0.000030233226 - - - - - Total DFT energy = -76.939210035351 - One electron energy = -123.160883739253 - Coulomb energy = 46.926930864618 - Exchange-Corr. energy = -9.902425367689 + Total DFT energy = -76.939210035301 + One electron energy = -123.160883717424 + Coulomb energy = 46.926930840111 + Exchange-Corr. energy = -9.902425364960 Nuclear repulsion energy = 9.197198440198 - Numeric. integr. density = 10.000000403298 + Dispersion correction = -0.000030233226 + + Numeric. integr. density = 10.000000403345 + + Total iterative time = 1.2s - Total iterative time = 0.3s - DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.893083D+01 - MO Center= -2.4D-14, 3.6D-15, 1.2D-01, r^2= 1.5D-02 + MO Center= -6.5D-16, -1.6D-14, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995135 1 O s - + Vector 2 Occ=2.000000D+00 E=-9.407672D-01 - MO Center= -3.2D-11, 4.5D-13, -9.1D-02, r^2= 4.9D-01 + MO Center= 7.7D-12, -1.3D-11, -9.1D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.481300 1 O s 6 -0.415606 1 O s - 1 0.206609 1 O s - + 2 0.481300 1 O s 6 0.415606 1 O s + 1 -0.206609 1 O s + Vector 3 Occ=2.000000D+00 E=-4.791438D-01 - MO Center= 2.1D-11, 1.1D-13, -1.1D-01, r^2= 7.7D-01 + MO Center= -2.4D-12, -2.4D-12, -1.1D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.516131 1 O px 7 -0.268471 1 O px - 16 0.245559 2 H s 18 -0.245559 3 H s - + 3 0.516131 1 O px 7 0.268471 1 O px + 16 -0.245559 2 H s 18 0.245559 3 H s + Vector 4 Occ=2.000000D+00 E=-3.255334D-01 - MO Center= -1.2D-11, 7.2D-13, 1.9D-01, r^2= 6.9D-01 + MO Center= 4.5D-12, -1.3D-11, 1.9D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.549835 1 O pz 6 0.402671 1 O s 9 0.370684 1 O pz 2 0.190867 1 O s - + Vector 5 Occ=2.000000D+00 E=-2.378342D-01 - MO Center= -3.1D-12, -9.6D-13, 9.5D-02, r^2= 6.0D-01 + MO Center= 1.1D-12, 2.1D-11, 9.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.640998 1 O py 8 -0.509834 1 O py - + 4 0.640998 1 O py 8 0.509834 1 O py + Vector 6 Occ=0.000000D+00 E= 4.032722D-02 - MO Center= -1.7D-10, 2.9D-13, -6.0D-01, r^2= 2.4D+00 + MO Center= 1.3D-11, -6.0D-12, -6.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.240359 1 O s 17 -0.962716 2 H s 19 -0.962716 3 H s 9 -0.474144 1 O pz 5 -0.284800 1 O pz - + Vector 7 Occ=0.000000D+00 E= 1.255455D-01 - MO Center= 1.8D-10, 2.2D-14, -5.6D-01, r^2= 2.5D+00 + MO Center= -2.3D-11, -4.2D-13, -5.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.277487 3 H s 17 -1.277487 2 H s - 7 -0.757589 1 O px 3 -0.423515 1 O px - + 17 1.277487 2 H s 19 -1.277487 3 H s + 7 0.757589 1 O px 3 0.423515 1 O px + Vector 8 Occ=0.000000D+00 E= 7.199650D-01 - MO Center= -1.8D-10, 5.4D-14, -1.5D-01, r^2= 1.6D+00 + MO Center= 4.3D-11, -9.0D-13, -1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.833356 2 H s 18 -0.833356 3 H s 17 -0.675411 2 H s 19 0.675411 3 H s 7 0.406567 1 O px 12 0.353308 1 O dxz 3 0.193459 1 O px - + Vector 9 Occ=0.000000D+00 E= 8.056338D-01 - MO Center= 1.7D-10, -8.6D-13, -3.7D-01, r^2= 1.3D+00 + MO Center= -4.2D-11, 4.3D-12, -3.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.799094 3 H s 16 -0.799094 2 H s - 19 0.607820 3 H s 17 0.607820 2 H s - 5 -0.566016 1 O pz 6 -0.352626 1 O s - 2 0.279672 1 O s 13 0.182134 1 O dyy - 9 0.174834 1 O pz - + 16 0.799094 2 H s 18 0.799094 3 H s + 17 -0.607820 2 H s 19 -0.607820 3 H s + 5 0.566016 1 O pz 6 0.352626 1 O s + 2 -0.279672 1 O s 13 -0.182134 1 O dyy + 9 -0.174834 1 O pz + Vector 10 Occ=0.000000D+00 E= 8.486538D-01 - MO Center= -3.9D-11, 2.2D-11, 4.8D-01, r^2= 1.2D+00 + MO Center= 4.0D-12, -3.5D-10, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.336181 1 O s 9 -0.895030 1 O pz - 2 0.778750 1 O s 5 0.697465 1 O pz - 18 -0.308042 3 H s 16 -0.308042 2 H s - 13 0.287565 1 O dyy 15 0.273172 1 O dzz - 17 0.253043 2 H s 19 0.253043 3 H s - + 6 1.336181 1 O s 9 0.895030 1 O pz + 2 -0.778750 1 O s 5 -0.697465 1 O pz + 16 0.308042 2 H s 18 0.308042 3 H s + 13 -0.287565 1 O dyy 15 -0.273172 1 O dzz + 17 -0.253043 2 H s 19 -0.253043 3 H s + Vector 11 Occ=0.000000D+00 E= 8.562041D-01 - MO Center= -3.0D-13, -2.0D-11, 1.1D-01, r^2= 1.1D+00 + MO Center= 8.7D-14, 3.2D-10, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.036619 1 O py 4 0.961842 1 O py - + Vector 12 Occ=0.000000D+00 E= 1.030858D+00 - MO Center= 8.8D-12, 2.1D-14, 1.0D-01, r^2= 1.5D+00 + MO Center= -6.6D-12, -4.5D-13, 1.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.660265 1 O px 3 -0.983850 1 O px 17 0.949504 2 H s 19 -0.949504 3 H s - + Vector 13 Occ=0.000000D+00 E= 1.150345D+00 - MO Center= 3.5D-11, -1.4D-12, -3.7D-01, r^2= 1.4D+00 + MO Center= 4.1D-12, 3.4D-11, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.626571 1 O s 2 -1.465867 1 O s - 9 -1.093178 1 O pz 19 -0.808490 3 H s - 17 -0.808490 2 H s 10 -0.662981 1 O dxx + 9 -1.093178 1 O pz 17 -0.808490 2 H s + 19 -0.808490 3 H s 10 -0.662981 1 O dxx 5 0.408641 1 O pz 15 -0.370075 1 O dzz 16 -0.317907 2 H s 18 -0.317907 3 H s - + Vector 14 Occ=0.000000D+00 E= 1.637742D+00 - MO Center= 1.8D-12, 3.2D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -5.6D-13, 4.8D-13, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -1.012570 1 O dzz 10 0.574378 1 O dxx - 13 0.358311 1 O dyy 6 0.304131 1 O s - 9 -0.165621 1 O pz - + 15 1.012570 1 O dzz 10 -0.574378 1 O dxx + 13 -0.358311 1 O dyy 6 -0.304131 1 O s + 9 0.165621 1 O pz + Vector 15 Occ=0.000000D+00 E= 1.653054D+00 - MO Center= 3.4D-12, -2.0D-13, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.5D-12, 3.7D-12, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + center of mass -------------- @@ -516,25 +537,28 @@ task dft hessian 2.193637940261 0.000000000000 0.000000000000 0.000000000000 6.315440625261 0.000000000000 0.000000000000 0.000000000000 4.121802685000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.777890 -0.388945 -0.388945 0.000000 - + 2 2 0 0 -3.152793 -3.621297 -3.621297 4.089800 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -5.316024 -2.658012 -2.658012 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.430170 -3.195444 -3.195444 1.960718 - + + + Parallel integral file used 2 records with 0 large values + HESSIAN: the one electron contributions are done in 0.0s @@ -542,17 +566,17 @@ task dft hessian HESSIAN: 2-el 1st deriv. term done in 0.0s - HESSIAN: 2-el 2nd deriv. term done in 0.0s + HESSIAN: 2-el 2nd deriv. term done in 0.1s - stpr_wrt_fd_from_sq: overwrite of existing file:./h2o-ssb-d-b3lyp.hess - stpr_wrt_fd_dipole: overwrite of existing file./h2o-ssb-d-b3lyp.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir/h2o-ssb-d-b3lyp.hess + stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir/h2o-ssb-d-b3lyp.fd_ddipole - HESSIAN: the two electron contributions are done in 0.6s + HESSIAN: the two electron contributions are done in 1.8s NWChem CPHF Module ------------------ - - + + scftype = RHF nclosed = 5 nopen = 0 @@ -563,7 +587,19 @@ task dft hessian max iterations = 50 max subspace = 90 -residual= 0.00000079 + + #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir/h2o-ssb-d-b3lyp.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 94999998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + SCF residual: 7.907895308943830E-007 Iterative solution of linear equations @@ -572,30 +608,108 @@ Iterative solution of linear equations Maximum subspace 90 Iterations 50 Convergence 1.0D-04 - Start time 2.0 + Start time 5.5 iter nsub residual time ---- ------ -------- --------- - 1 9 5.24D-01 2.2 - 2 18 1.98D-01 2.5 - 3 27 2.54D-03 2.7 - 4 36 1.89D-05 3.0 + 1 9 5.24D-01 6.4 + 2 18 1.98D-01 7.4 + 3 27 2.54D-03 8.4 + 4 36 1.89D-05 9.3 + + Parallel integral file used 2 records with 0 large values + HESSIAN: the CPHF contributions are done - stpr_wrt_fd_from_sq: overwrite of existing file:./h2o-ssb-d-b3lyp.hess - stpr_wrt_fd_dipole: overwrite of existing file./h2o-ssb-d-b3lyp.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir/h2o-ssb-d-b3lyp.hess + stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir/h2o-ssb-d-b3lyp.fd_ddipole + + Derivative Dipole + + + + X vector of derivative dipole (au) [debye/angstrom] + d_dipole_x/ = -0.4227 [ -2.0302] + d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = 0.2113 [ 1.0151] + d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = -0.1084 [ -0.5206] + d_dipole_x/ = 0.2113 [ 1.0151] + d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = 0.1084 [ 0.5206] + + Y vector of derivative dipole (au) [debye/angstrom] + d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = -0.7027 [ -3.3754] + d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = 0.3514 [ 1.6876] + d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = 0.3514 [ 1.6876] + d_dipole_y/ = 0.0000 [ 0.0000] + + Z vector of derivative dipole (au) [debye/angstrom] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.3273 [ -1.5719] + d_dipole_z/ = -0.0873 [ -0.4193] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = 0.1636 [ 0.7860] + d_dipole_z/ = 0.0873 [ 0.4193] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = 0.1636 [ 0.7860] + + HESSIAN: the Hessian is done - Read old hessian file : - ./h2o-ssb-d-b3lyp.hess - - - + Read old hessian file : /home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir/h2o-ssb-d-b3lyp.hess vdW contribution to hessian 1 2 3 4 5 6 7 8 1 0.6962 0.0000 0.0000 -0.3487 0.0000 -0.2743 -0.3487 0.0000 2 0.0000 -0.0117 0.0000 0.0000 0.0056 0.0000 0.0000 0.0056 3 0.0000 0.0000 0.4734 -0.2024 0.0000 -0.2366 0.2024 0.0000 + 4 -0.3487 0.0000 -0.2024 0.3779 0.0000 0.2384 -0.0291 0.0000 + 5 0.0000 0.0056 0.0000 0.0000 -0.0034 0.0000 0.0000 -0.0022 + 6 -0.2743 0.0000 -0.2366 0.2384 0.0000 0.2239 0.0359 0.0000 + 7 -0.3487 0.0000 0.2024 -0.0291 0.0000 0.0359 0.3779 0.0000 + 8 0.0000 0.0056 0.0000 0.0000 -0.0022 0.0000 0.0000 -0.0034 + 9 0.2743 0.0000 -0.2366 -0.0359 0.0000 0.0127 -0.2384 0.0000 + + 9 + 1 0.2743 + 2 0.0000 + 3 -0.2366 + 4 -0.0359 + 5 0.0000 + 6 0.0127 + 7 -0.2384 + 8 0.0000 + 9 0.2239 + + 1 2 3 4 5 6 7 8 + 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0003 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 9 + 1 0.0000 + 3 0.0000 + 6 0.0000 + 7 0.0000 + 9 0.0000 + + 1 2 3 4 5 6 7 8 + 1 0.6962 0.0000 0.0000 -0.3487 0.0000 -0.2743 -0.3487 0.0000 + 2 0.0000 -0.0117 0.0000 0.0000 0.0056 0.0000 0.0000 0.0056 + 3 0.0000 0.0000 0.4734 -0.2024 0.0000 -0.2366 0.2024 0.0000 4 -0.3487 0.0000 -0.2024 0.3776 0.0000 0.2384 -0.0288 0.0000 5 0.0000 0.0056 0.0000 0.0000 -0.0035 0.0000 0.0000 -0.0022 6 -0.2743 0.0000 -0.2366 0.2384 0.0000 0.2238 0.0359 0.0000 @@ -613,37 +727,45 @@ Iterative solution of linear equations 7 -0.2384 8 0.0000 9 0.2238 - stpr_wrt_fd_from_sq: overwrite of existing file:./h2o-ssb-d-b3lyp.hess - New hessian file vdw corrected has been written: - ./h2o-ssb-d-b3lyp.hess - - - - s6 = 0.847455000000000 - vdw to hessian contribution is done + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir/h2o-ssb-d-b3lyp.hess + New hessian file vdw corrected has been written:/home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir/h2o-ssb-d-b3lyp.hess + + Task times cpu: 7.9s wall: 8.3s + - Task times cpu: 2.2s wall: 2.8s - - NWChem Input Module ------------------- - - - - + + + + NWChem Analytic Hessian ----------------------- - - + + itol2e modified to match energy + convergence criterion. + NWChem DFT Module ----------------- - - + + h2o ssb-d-dft and b3lyp - - + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31g* 6 15 3s2p1d + H 6-31g* 2 2 2s + + Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -661,7 +783,7 @@ Iterative solution of linear equations Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 1.00D-06 - + XC Information -------------- B3LYP Method XC Potential @@ -670,7 +792,7 @@ Iterative solution of linear equations Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: fine @@ -683,7 +805,7 @@ Iterative solution of linear equations Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -698,7 +820,7 @@ Iterative solution of linear equations dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -712,155 +834,167 @@ Iterative solution of linear equations h2o ssb-d-dft and b3lyp - Time after variat. SCF: 2.3 - Time prior to 1st pass: 2.3 + Time after variat. SCF: 8.0 + Time prior to 1st pass: 8.0 - Grid_pts file = ./h2o-ssb-d-b3lyp.gridpts.0 + #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir/h2o-ssb-d-b3lyp.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 94999998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir/h2o-ssb-d-b3lyp.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 231761 + Max. records in memory = 22 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 16.23 16234950 - Stack Space remaining (MW): 16.38 16383784 + Heap Space remaining (MW): 12.70 12704110 + Stack Space remaining (MW): 13.11 13106964 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4071050765 -8.56D+01 4.51D-03 6.13D-02 2.3 - d= 0,ls=0.0,diis 2 -76.4086726511 -1.57D-03 5.53D-04 2.29D-04 2.4 - d= 0,ls=0.0,diis 3 -76.4086946377 -2.20D-05 1.63D-04 2.41D-05 2.4 - d= 0,ls=0.0,diis 4 -76.4086968702 -2.23D-06 4.16D-05 1.90D-06 2.5 - d= 0,ls=0.0,diis 5 -76.4086970080 -1.38D-07 1.53D-05 2.59D-07 2.5 - d= 0,ls=0.0,diis 6 -76.4086970321 -2.42D-08 6.37D-07 4.35D-10 2.6 + d= 0,ls=0.0,diis 1 -76.4071050765 -8.56D+01 4.51D-03 6.13D-02 8.2 + d= 0,ls=0.0,diis 2 -76.4086726511 -1.57D-03 5.53D-04 2.29D-04 8.4 + d= 0,ls=0.0,diis 3 -76.4086946376 -2.20D-05 1.63D-04 2.41D-05 8.5 + d= 0,ls=0.0,diis 4 -76.4086968702 -2.23D-06 4.16D-05 1.90D-06 8.7 + d= 0,ls=0.0,diis 5 -76.4086970079 -1.38D-07 1.53D-05 2.59D-07 8.9 + d= 0,ls=0.0,diis 6 -76.4086970321 -2.42D-08 6.37D-07 4.35D-10 9.1 - Total DFT energy = -76.408697032148 - One electron energy = -123.133773087110 - Coulomb energy = 46.882527285575 - Exchange-Corr. energy = -9.354649670811 + Total DFT energy = -76.408697032098 + One electron energy = -123.133773087135 + Coulomb energy = 46.882527285673 + Exchange-Corr. energy = -9.354649670833 Nuclear repulsion energy = 9.197198440198 - Numeric. integr. density = 10.000000408869 + Numeric. integr. density = 10.000000408913 + + Total iterative time = 1.1s - Total iterative time = 0.3s - DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.913569D+01 - MO Center= -4.0D-15, -2.9D-18, 1.2D-01, r^2= 1.5D-02 + MO Center= -4.1D-15, 1.2D-17, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992846 1 O s - + Vector 2 Occ=2.000000D+00 E=-1.002246D+00 - MO Center= -2.4D-12, 1.0D-16, -9.1D-02, r^2= 5.0D-01 + MO Center= -2.7D-12, 2.4D-15, -9.1D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468951 1 O s 6 0.434594 1 O s 1 -0.209264 1 O s - + Vector 3 Occ=2.000000D+00 E=-5.230556D-01 - MO Center= 3.4D-12, 7.8D-18, -1.1D-01, r^2= 7.8D-01 + MO Center= 3.1D-12, 4.4D-18, -1.1D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.518746 1 O px 7 -0.267073 1 O px - 18 -0.238857 3 H s 16 0.238857 2 H s - + 3 0.518746 1 O px 7 0.267073 1 O px + 16 -0.238857 2 H s 18 0.238857 3 H s + Vector 4 Occ=2.000000D+00 E=-3.712451D-01 - MO Center= 1.0D-14, 2.9D-17, 2.0D-01, r^2= 6.9D-01 + MO Center= -6.6D-14, 3.8D-15, 2.0D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.554247 1 O pz 6 0.409767 1 O s 9 0.374731 1 O pz 2 0.176581 1 O s - + Vector 5 Occ=2.000000D+00 E=-2.917577D-01 - MO Center= -3.5D-14, -1.5D-16, 9.6D-02, r^2= 6.0D-01 + MO Center= -1.1D-14, -4.7D-15, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.644212 1 O py 8 -0.506427 1 O py - + 4 0.644212 1 O py 8 0.506427 1 O py + Vector 6 Occ=0.000000D+00 E= 6.595787D-02 - MO Center= 1.6D-12, -1.2D-17, -6.2D-01, r^2= 2.4D+00 + MO Center= 4.9D-12, -4.8D-16, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.285924 1 O s 19 0.981824 3 H s - 17 0.981824 2 H s 9 0.472770 1 O pz - 5 0.273579 1 O pz - + 6 1.285924 1 O s 17 -0.981824 2 H s + 19 -0.981824 3 H s 9 -0.472770 1 O pz + 5 -0.273579 1 O pz + Vector 7 Occ=0.000000D+00 E= 1.525119D-01 - MO Center= -3.6D-12, 4.5D-18, -5.7D-01, r^2= 2.5D+00 + MO Center= -6.1D-12, 9.7D-18, -5.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.302543 2 H s 19 -1.302543 3 H s 7 0.766985 1 O px 3 0.409200 1 O px - + Vector 8 Occ=0.000000D+00 E= 7.810387D-01 - MO Center= 3.8D-12, 1.0D-16, -1.3D-01, r^2= 1.6D+00 + MO Center= -2.2D-11, 2.9D-16, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.842166 3 H s 16 -0.842166 2 H s - 19 -0.615353 3 H s 17 0.615353 2 H s - 7 -0.479617 1 O px 12 -0.341739 1 O dxz - 3 -0.166943 1 O px - + 16 0.842166 2 H s 18 -0.842166 3 H s + 17 -0.615353 2 H s 19 0.615353 3 H s + 7 0.479617 1 O px 12 0.341739 1 O dxz + 3 0.166943 1 O px + Vector 9 Occ=0.000000D+00 E= 8.699790D-01 - MO Center= -2.7D-12, -1.3D-14, -9.8D-02, r^2= 1.3D+00 + MO Center= 1.9D-11, 3.8D-14, -9.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.765769 1 O pz 16 -0.658913 2 H s - 18 -0.658913 3 H s 17 0.496491 2 H s - 19 0.496491 3 H s 9 0.461890 1 O pz - 10 -0.176823 1 O dxx - + 5 0.765769 1 O pz 16 0.658913 2 H s + 18 0.658913 3 H s 17 -0.496491 2 H s + 19 -0.496491 3 H s 9 -0.461890 1 O pz + 10 0.176823 1 O dxx + Vector 10 Occ=0.000000D+00 E= 8.909125D-01 - MO Center= -6.5D-15, 3.7D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 5.7D-15, 1.1D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.038439 1 O py 4 -0.959677 1 O py - + 8 -1.038439 1 O py 4 0.959677 1 O py + Vector 11 Occ=0.000000D+00 E= 8.958856D-01 - MO Center= -6.9D-13, -2.3D-14, 2.1D-01, r^2= 1.5D+00 + MO Center= 1.9D-12, -1.4D-13, 2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.340084 1 O s 2 0.820134 1 O s - 9 -0.807001 1 O pz 16 -0.550565 2 H s - 18 -0.550565 3 H s 5 0.485219 1 O pz - 17 0.413348 2 H s 19 0.413348 3 H s - 13 0.332146 1 O dyy 15 0.269921 1 O dzz - + 6 1.340084 1 O s 2 -0.820134 1 O s + 9 0.807001 1 O pz 16 0.550565 2 H s + 18 0.550565 3 H s 5 -0.485219 1 O pz + 17 -0.413348 2 H s 19 -0.413348 3 H s + 13 -0.332146 1 O dyy 15 -0.269921 1 O dzz + Vector 12 Occ=0.000000D+00 E= 1.069428D+00 - MO Center= -9.6D-13, -1.8D-16, 8.7D-02, r^2= 1.5D+00 + MO Center= 1.1D-12, 1.2D-15, 8.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.637701 1 O px 3 0.993312 1 O px - 17 -0.955101 2 H s 19 0.955101 3 H s - + 7 1.637701 1 O px 3 -0.993312 1 O px + 17 0.955101 2 H s 19 -0.955101 3 H s + Vector 13 Occ=0.000000D+00 E= 1.192265D+00 - MO Center= 1.6D-12, -9.2D-16, -3.7D-01, r^2= 1.4D+00 + MO Center= 4.2D-13, -6.3D-15, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -3.663311 1 O s 2 1.480311 1 O s - 9 1.089927 1 O pz 19 0.801199 3 H s - 17 0.801199 2 H s 10 0.658913 1 O dxx - 5 -0.392609 1 O pz 15 0.392474 1 O dzz - 16 0.334895 2 H s 18 0.334895 3 H s - + 6 3.663311 1 O s 2 -1.480311 1 O s + 9 -1.089927 1 O pz 17 -0.801199 2 H s + 19 -0.801199 3 H s 10 -0.658913 1 O dxx + 5 0.392609 1 O pz 15 -0.392474 1 O dzz + 16 -0.334895 2 H s 18 -0.334895 3 H s + Vector 14 Occ=0.000000D+00 E= 1.729016D+00 - MO Center= 2.1D-14, -1.6D-16, 1.7D-01, r^2= 6.2D-01 + MO Center= -1.5D-14, -6.8D-17, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009735 1 O dzz 10 -0.580882 1 O dxx 13 -0.360552 1 O dyy 6 -0.262264 1 O s - + Vector 15 Occ=0.000000D+00 E= 1.743086D+00 - MO Center= 2.2D-14, -8.0D-17, 1.2D-01, r^2= 6.1D-01 + MO Center= -5.7D-14, -1.4D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + center of mass -------------- @@ -871,27 +1005,30 @@ h2o ssb-d-dft and b3lyp 2.193637940261 0.000000000000 0.000000000000 0.000000000000 6.315440625261 0.000000000000 0.000000000000 0.000000000000 4.121802685000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.817654 -0.408827 -0.408827 0.000000 - + 2 2 0 0 -3.170471 -3.630135 -3.630135 4.089800 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -5.338444 -2.669222 -2.669222 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.465672 -3.213195 -3.213195 1.960718 - - stpr_wrt_fd_from_sq: overwrite of existing file:./h2o-ssb-d-b3lyp.hess - stpr_wrt_fd_dipole: overwrite of existing file./h2o-ssb-d-b3lyp.fd_ddipole + + + Parallel integral file used 2 records with 0 large values + + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir/h2o-ssb-d-b3lyp.hess + stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir/h2o-ssb-d-b3lyp.fd_ddipole HESSIAN: the one electron contributions are done in 0.0s @@ -899,17 +1036,17 @@ h2o ssb-d-dft and b3lyp HESSIAN: 2-el 1st deriv. term done in 0.0s - HESSIAN: 2-el 2nd deriv. term done in 0.0s + HESSIAN: 2-el 2nd deriv. term done in 0.1s - stpr_wrt_fd_from_sq: overwrite of existing file:./h2o-ssb-d-b3lyp.hess - stpr_wrt_fd_dipole: overwrite of existing file./h2o-ssb-d-b3lyp.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir/h2o-ssb-d-b3lyp.hess + stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir/h2o-ssb-d-b3lyp.fd_ddipole - HESSIAN: the two electron contributions are done in 0.5s + HESSIAN: the two electron contributions are done in 1.7s NWChem CPHF Module ------------------ - - + + scftype = RHF nclosed = 5 nopen = 0 @@ -920,7 +1057,19 @@ h2o ssb-d-dft and b3lyp max iterations = 50 max subspace = 90 -residual= 0.00000075 + + #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir/h2o-ssb-d-b3lyp.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 94999998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + SCF residual: 7.453085205527861E-007 Iterative solution of linear equations @@ -929,29 +1078,68 @@ Iterative solution of linear equations Maximum subspace 90 Iterations 50 Convergence 1.0D-04 - Start time 4.6 + Start time 13.5 iter nsub residual time ---- ------ -------- --------- - 1 9 4.87D-01 4.8 - 2 18 1.89D-01 5.1 - 3 27 3.17D-03 5.3 - 4 36 1.47D-04 5.6 - 5 45 6.64D-06 5.8 + 1 9 4.87D-01 14.4 + 2 18 1.89D-01 15.4 + 3 27 3.17D-03 16.3 + 4 36 1.47D-04 17.3 + 5 45 6.64D-06 18.2 + + Parallel integral file used 2 records with 0 large values + HESSIAN: the CPHF contributions are done - stpr_wrt_fd_from_sq: overwrite of existing file:./h2o-ssb-d-b3lyp.hess - stpr_wrt_fd_dipole: overwrite of existing file./h2o-ssb-d-b3lyp.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir/h2o-ssb-d-b3lyp.hess + stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-dev/nwchem-dev-2014-06-04/QA/scratchdir/h2o-ssb-d-b3lyp.fd_ddipole + + Derivative Dipole + + + + X vector of derivative dipole (au) [debye/angstrom] + d_dipole_x/ = -0.4251 [ -2.0420] + d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = 0.2126 [ 1.0210] + d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = -0.1213 [ -0.5828] + d_dipole_x/ = 0.2126 [ 1.0210] + d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = 0.1213 [ 0.5828] + + Y vector of derivative dipole (au) [debye/angstrom] + d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = -0.7386 [ -3.5478] + d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = 0.3693 [ 1.7739] + d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = 0.3693 [ 1.7739] + d_dipole_y/ = 0.0000 [ 0.0000] + + Z vector of derivative dipole (au) [debye/angstrom] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.3507 [ -1.6843] + d_dipole_z/ = -0.0891 [ -0.4279] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = 0.1753 [ 0.8421] + d_dipole_z/ = 0.0891 [ 0.4279] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = 0.1753 [ 0.8421] + + HESSIAN: the Hessian is done - Task times cpu: 2.4s wall: 2.8s - - + Task times cpu: 8.5s wall: 8.9s + + NWChem Input Module - ------------------- - - - Summary of allocated global arrays + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -961,12 +1149,11 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1259 1259 4.40e+04 5377 2.86e+04 508 0 0 -number of processes/call 1.12e+00 1.65e+00 1.53e+00 1.92e+00 0.00e+00 -bytes total: 1.79e+07 1.69e+06 1.09e+07 3.54e+05 0.00e+00 0.00e+00 -bytes remote: 6.87e+06 5.31e+05 7.16e+06 -9.16e+04 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 94360 bytes - +calls: 1305 1305 7.73e+04 9034 5.53e+04 508 0 823 +number of processes/call 1.07e+00 1.58e+00 1.22e+00 1.31e+00 0.00e+00 +bytes total: 3.02e+07 2.84e+06 2.07e+07 6.81e+05 0.00e+00 6.58e+03 +bytes remote: 7.29e+06 5.21e+05 9.98e+06 -1.31e+05 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 168856 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -975,18 +1162,22 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 25 53 + maximum number of blocks 26 52 current total bytes 0 0 - maximum total bytes 1192272 65290368 - maximum total K-bytes 1193 65291 - maximum total M-bytes 2 66 - - + maximum total bytes 3224680 65541304 + maximum total K-bytes 3225 65542 + maximum total M-bytes 4 66 +------------------- + + + + + 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 @@ -994,21 +1185,24 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + AUTHORS & CONTRIBUTORS ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, - P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, - J. Nieplocha, V. Tipparaju, M. Krishnan, 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. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + 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, + F. Aquino, S. Hirata, M. T. Hackler, 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, R. J. Harrison, 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. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. Hess, J. Jaffe, B. 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. Wong, Z. Zhang. - Total times cpu: 4.6s wall: 5.9s + Total times cpu: 16.5s wall: 18.2s