diff --git a/QA/tests/tce_eaccsd_ozone/tce_eaccsd_ozone.out b/QA/tests/tce_eaccsd_ozone/tce_eaccsd_ozone.out index 9dbb8f0db5..49742e04d1 100644 --- a/QA/tests/tce_eaccsd_ozone/tce_eaccsd_ozone.out +++ b/QA/tests/tce_eaccsd_ozone/tce_eaccsd_ozone.out @@ -1,18 +1,5 @@ -refund: UserID = kowalski -refund: SLURM Job ID = 6202254 -refund: Number of nodes = 1 -refund: Number of cores per node = 16 -refund: Number of cores = 16 -refund: Amount of time requested = 0:10 -refund: Directory = /people/kowalski/nwchem_6_5/QA/tests/tce_eaccsd_ozone - -Processor list - -node0134 - -/share/apps/mvapich2/1.7/gcc/4.6.2/lib:/share/apps/gcc/4.6.2/lib:/share/apps/gcc/4.6.2/lib64:/usr/local/lib - argument 1 = /people/kowalski/nwchem_6_5/QA/tests/tce_eaccsd_ozone/tce_eaccsd_ozone.nw - + argument 1 = /home/edo/park/nwchem-travisci_test/QA/tests/tce_eaccsd_ozone/tce_eaccsd_ozone.nw + ============================== echo of input deck ============================== @@ -52,11 +39,7 @@ nroots 2 freeze atomic tilesize 20 thresh 1.0d-6 -eomsol 2 end - -set tce:nts T - task tce energy ================================================================================ @@ -64,26 +47,26 @@ task tce energy - - - Northwest Computational Chemistry Package (NWChem) 6.3 + + + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2013 + + Copyright (c) 1994-2015 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 -------------- @@ -99,20 +82,21 @@ task tce energy Job information --------------- - hostname = node0134.local - program = /scratch/nwchem - date = Mon Jun 9 07:45:37 2014 + hostname = lagrange + program = /home/edo/park/nwchem-travisci_test/bin/LINUX64/nwchem + date = Sun Dec 3 19:45:41 2017 - compiled = Mon_Jun_09_07:39:30_2014 - source = /pic/people/kowalski/nwchem_6_5 + compiled = Sun_Dec_03_19:38:10_2017 + source = /home/edo/park/nwchem-travisci_test nwchem branch = Development - nwchem revision = 25658 - ga revision = 10494 - input = /people/kowalski/nwchem_6_5/QA/tests/tce_eaccsd_ozone/tce_eaccsd_ozone.nw + nwchem revision = nwchem_on_git-89-gebe7d059dcda6593a67eb6acac074d4248b36a5b + ga revision = nwchem_on_git-46-g9980ca6 + use scalapack = F + input = /home/edo/park/nwchem-travisci_test/QA/tests/tce_eaccsd_ozone/tce_eaccsd_ozone.nw prefix = tce_eaccsd_ozone. data base = ./tce_eaccsd_ozone.db status = startup - nproc = 16 + nproc = 3 time left = -1s @@ -120,54 +104,56 @@ task tce energy Memory information ------------------ - heap = 26214398 doubles = 200.0 Mbytes - stack = 131071995 doubles = 1000.0 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 131072001 doubles = 1000.0 Mbytes global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) - total = 222822393 doubles = 1700.0 Mbytes + total = 222822397 doubles = 1700.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + tce_eaccsd_ozone ---------------- Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + 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 0.83968078 - 2 O 8.0000 0.00000000 -2.04732243 -0.41984039 - 3 O 8.0000 0.00000000 2.04732243 -0.41984039 - + 2 O 8.0000 0.00000000 -2.04732244 -0.41984039 + 3 O 8.0000 0.00000000 2.04732244 -0.41984039 + Atomic Mass ----------- - + O 15.994910 - + Effective nuclear repulsion energy (a.u.) 68.8807220355 @@ -175,22 +161,22 @@ task tce energy ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.27200 2 Stretch 1 3 1.27200 3 Bend 2 1 3 116.80000 - - + + XYZ format geometry ------------------- 3 @@ -198,7 +184,7 @@ task tce energy O 0.00000000 0.00000000 0.44433996 O 0.00000000 -1.08339645 -0.22216998 O 0.00000000 1.08339645 -0.22216998 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -224,11 +210,6 @@ task tce energy - warning:::::::::::::: from_environment - NWCHEM_BASIS_LIBRARY set to: < - ~scicons/apps/nwchem-6.1.1//src/basis/libraries/> - but file does not exist ! - using .nwchemrc or compiled library Summary of "ao basis" -> "" (spherical) @@ -252,7 +233,7 @@ task tce energy 1 S 1.32700000E+01 0.448719 1 S 5.02500000E+00 0.270952 1 S 1.01300000E+00 0.015458 - + 2 S 1.17200000E+04 -0.000160 2 S 1.75900000E+03 -0.001263 2 S 4.00800000E+02 -0.006267 @@ -261,17 +242,17 @@ task tce energy 2 S 1.32700000E+01 -0.165411 2 S 5.02500000E+00 -0.116955 2 S 1.01300000E+00 0.557368 - + 3 S 3.02300000E-01 1.000000 - + 4 P 1.77000000E+01 0.043018 4 P 3.85400000E+00 0.228913 4 P 1.04600000E+00 0.508728 - + 5 P 2.75300000E-01 1.000000 - + 6 D 1.18500000E+00 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -283,11 +264,11 @@ task tce energy NWChem SCF Module ----------------- - - + + tce_eaccsd_ozone - - + + ao basis = "ao basis" functions = 42 @@ -310,14 +291,14 @@ task tce energy - Forming initial guess at 0.4s + Forming initial guess at 0.5s + - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -224.29101330 - + Non-variational initial energy ------------------------------ @@ -326,9 +307,9 @@ task tce energy 2-e energy = 153.502131 HOMO = -0.308572 LUMO = -0.148846 - - Starting SCF solution at 0.4s + + Starting SCF solution at 0.6s @@ -341,38 +322,38 @@ task tce energy ---------------------------------------------- + Integral file = ./tce_eaccsd_ozone.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 42413 + No. of bits per label = 8 No. of bits per value = 64 + + #quartets = 1.470D+04 #integrals = 2.057D+05 #direct = 0.0% #cached =100.0% - Integral file = ./tce_eaccsd_ozone.aoints.00 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 48146029 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 2 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -224.0887987079 1.94D+00 6.65D-01 0.3 - 2 -224.2515454540 3.77D-01 1.09D-01 0.3 - 3 -224.2637753934 1.66D-01 4.97D-02 0.3 - 4 -224.2655674559 7.20D-03 3.38D-03 0.4 - 5 -224.2655803140 4.93D-05 2.06D-05 0.4 - 6 -224.2655803143 6.97D-10 2.73D-10 0.4 - 7 -224.2655803143 4.29D-12 1.59D-12 0.4 + 1 -224.0887987079 1.94D+00 6.65D-01 0.7 + 2 -224.2515454541 3.77D-01 1.09D-01 0.7 + 3 -224.2637753935 1.66D-01 4.97D-02 0.7 + 4 -224.2655674560 7.20D-03 3.38D-03 0.9 + 5 -224.2655803141 4.93D-05 2.06D-05 1.0 + 6 -224.2655803144 6.97D-10 2.73D-10 1.1 + 7 -224.2655803144 4.29D-12 1.58D-12 1.1 Final RHF results ------------------ - Total SCF energy = -224.265580314317 - One-electron energy = -445.097045995601 - Two-electron energy = 151.950743645801 + Total SCF energy = -224.265580314373 + One-electron energy = -445.097045995574 + Two-electron energy = 151.950743645718 Nuclear repulsion energy = 68.880722035483 - Time for solution = 0.2s + Time for solution = 0.6s Final eigenvalues @@ -401,50 +382,50 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 1.1608 21 1.1948 22 1.2067 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 3 Occ=2.000000D+00 E=-2.070543D+01 - MO Center= 2.8D-18, 9.4D-11, -2.2D-01, r^2= 1.2D+00 + MO Center= -2.0D-20, 5.0D-11, -2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.707522 2 O s 29 0.707522 3 O s - + Vector 4 Occ=2.000000D+00 E=-1.757431D+00 - MO Center= 1.1D-16, -2.2D-14, 1.5D-01, r^2= 6.8D-01 + MO Center= 2.7D-18, -3.3D-15, 1.5D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.392367 1 O s 3 0.342034 1 O s 16 0.197793 2 O s 30 0.197793 3 O s - + Vector 5 Occ=2.000000D+00 E=-1.434780D+00 - MO Center= -1.2D-18, -1.9D-15, -2.0D-02, r^2= 1.2D+00 + MO Center= -2.3D-17, -3.5D-15, -2.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.318154 2 O s 31 -0.318154 3 O s 16 0.315395 2 O s 30 -0.315395 3 O s 5 -0.286761 1 O py - + Vector 6 Occ=2.000000D+00 E=-1.092043D+00 - MO Center= 1.0D-17, -1.5D-14, 4.0D-02, r^2= 1.6D+00 + MO Center= -3.1D-18, 6.9D-15, 4.0D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.411668 1 O s 17 -0.363196 2 O s 31 -0.363196 3 O s 2 0.328227 1 O s 16 -0.276452 2 O s 30 -0.276452 3 O s 6 0.194953 1 O pz - + Vector 7 Occ=2.000000D+00 E=-8.299301D-01 - MO Center= -2.0D-16, -6.9D-14, 2.0D-01, r^2= 1.4D+00 + MO Center= -1.9D-17, -1.2D-14, 2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.494029 1 O pz 9 0.296634 1 O pz 19 -0.266077 2 O py 33 0.266077 3 O py 17 0.225150 2 O s 31 0.225150 3 O s - + Vector 8 Occ=2.000000D+00 E=-7.954108D-01 - MO Center= -1.0D-17, 6.4D-14, -1.5D-01, r^2= 1.6D+00 + MO Center= 1.3D-16, 1.0D-15, -1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.431712 1 O py 17 0.288744 2 O s @@ -452,50 +433,50 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 0.249879 3 O pz 8 0.212074 1 O py 19 -0.197698 2 O py 33 -0.197698 3 O py 16 0.160237 2 O s 30 -0.160237 3 O s - + Vector 9 Occ=2.000000D+00 E=-7.808812D-01 - MO Center= 5.7D-16, -2.3D-14, 1.8D-01, r^2= 1.0D+00 + MO Center= 1.9D-17, -2.9D-15, 1.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.496580 1 O px 7 0.322140 1 O px 18 0.261273 2 O px 32 0.261273 3 O px 21 0.158619 2 O px 35 0.158619 3 O px - + Vector 10 Occ=2.000000D+00 E=-5.588718D-01 - MO Center= 1.3D-17, -7.1D-13, -1.7D-01, r^2= 1.8D+00 + MO Center= 9.4D-18, -2.4D-13, -1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.349989 2 O py 33 0.349989 3 O py 20 -0.346186 2 O pz 34 0.346186 3 O pz 22 0.252101 2 O py 36 0.252101 3 O py 23 -0.240048 2 O pz 37 0.240048 3 O pz - + Vector 11 Occ=2.000000D+00 E=-5.468231D-01 - MO Center= -5.2D-16, 7.6D-13, -1.0D-01, r^2= 1.6D+00 + MO Center= -3.0D-18, 2.5D-13, -1.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.434165 2 O pz 34 0.434165 3 O pz 6 -0.333510 1 O pz 23 0.313117 2 O pz 37 0.313117 3 O pz 9 -0.224176 1 O pz 3 -0.176107 1 O s - + Vector 12 Occ=2.000000D+00 E=-4.812745D-01 - MO Center= 2.2D-17, 3.4D-14, -2.1D-01, r^2= 1.7D+00 + MO Center= -1.3D-16, 1.1D-14, -2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.454977 2 O px 32 -0.454977 3 O px 21 0.367782 2 O px 35 -0.367782 3 O px - + Vector 13 Occ=0.000000D+00 E=-4.031303D-02 - MO Center= 6.1D-17, -1.2D-14, 2.7D-02, r^2= 1.5D+00 + MO Center= 4.7D-18, -8.5D-15, 2.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.474637 1 O px 7 0.443309 1 O px 21 -0.375378 2 O px 35 -0.375378 3 O px 18 -0.373263 2 O px 32 -0.373263 3 O px - + Vector 14 Occ=0.000000D+00 E= 3.083475D-01 - MO Center= 1.4D-16, -9.4D-14, -7.5D-02, r^2= 1.7D+00 + MO Center= 4.4D-17, -1.1D-14, -7.5D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.218298 1 O s 9 -0.673278 1 O pz @@ -503,9 +484,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.543022 2 O s 31 -0.543022 3 O s 6 -0.358476 1 O pz 19 -0.353304 2 O py 33 0.353304 3 O py 2 0.253905 1 O s - + Vector 15 Occ=0.000000D+00 E= 3.983095D-01 - MO Center= -4.2D-17, 8.7D-14, 8.0D-02, r^2= 1.7D+00 + MO Center= -1.4D-16, 1.6D-14, 8.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.166031 1 O py 17 0.708776 2 O s @@ -513,9 +494,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.569584 3 O py 5 0.550938 1 O py 23 0.495110 2 O pz 37 -0.495110 3 O pz 20 0.238327 2 O pz 34 -0.238327 3 O pz - + Vector 16 Occ=0.000000D+00 E= 1.001430D+00 - MO Center= 1.3D-17, -3.1D-14, 5.1D-01, r^2= 2.1D+00 + MO Center= -1.7D-15, 1.2D-13, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.378344 1 O pz 3 -1.175110 1 O s @@ -523,17 +504,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 0.828683 2 O s 31 0.828683 3 O s 6 -0.669352 1 O pz 19 -0.376620 2 O py 33 0.376620 3 O py 23 0.235344 2 O pz - + Vector 17 Occ=0.000000D+00 E= 1.066370D+00 - MO Center= 2.1D-15, -6.4D-14, 1.7D-01, r^2= 1.6D+00 + MO Center= 1.7D-15, 3.7D-14, 1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.712376 1 O px 7 -0.700261 1 O px 18 0.471299 2 O px 32 0.471299 3 O px 21 -0.328485 2 O px 35 -0.328485 3 O px - + Vector 18 Occ=0.000000D+00 E= 1.071108D+00 - MO Center= -8.4D-18, -4.9D-13, 2.5D-01, r^2= 2.4D+00 + MO Center= -1.7D-16, 2.1D-12, 2.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.750543 1 O py 22 0.779891 2 O py @@ -541,9 +522,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 0.652779 2 O s 31 -0.652779 3 O s 19 -0.418135 2 O py 33 -0.418135 3 O py 23 0.387698 2 O pz 37 -0.387698 3 O pz - + Vector 19 Occ=0.000000D+00 E= 1.074755D+00 - MO Center= -2.2D-15, 4.1D-13, -3.3D-01, r^2= 1.9D+00 + MO Center= -6.5D-17, -2.2D-12, -3.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.481518 2 O pz 34 0.481518 3 O pz @@ -551,9 +532,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.433524 2 O pz 37 -0.433524 3 O pz 19 -0.399239 2 O py 33 0.399239 3 O py 6 0.311970 1 O pz 3 -0.235763 1 O s - + Vector 20 Occ=0.000000D+00 E= 1.160781D+00 - MO Center= -3.0D-17, -2.0D-13, -3.2D-01, r^2= 2.7D+00 + MO Center= -4.2D-17, 1.7D-13, -3.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.763002 2 O pz 37 -0.763002 3 O pz @@ -561,9 +542,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 0.413792 2 O py 36 0.413792 3 O py 5 0.217160 1 O py 19 -0.201114 2 O py 33 -0.201114 3 O py - + Vector 21 Occ=0.000000D+00 E= 1.194755D+00 - MO Center= -4.3D-16, 2.7D-13, -2.4D-01, r^2= 2.9D+00 + MO Center= -6.7D-18, -1.9D-13, -2.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.001324 1 O s 23 -0.635177 2 O pz @@ -571,25 +552,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.452404 2 O py 36 0.452404 3 O py 2 -0.432177 1 O s 6 -0.396183 1 O pz 20 0.370881 2 O pz 34 0.370881 3 O pz - + Vector 22 Occ=0.000000D+00 E= 1.206676D+00 - MO Center= 2.5D-17, -2.5D-13, -2.2D-01, r^2= 2.4D+00 + MO Center= 4.4D-16, 2.7D-13, -2.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.786027 2 O px 35 -0.786027 3 O px 18 -0.686229 2 O px 32 0.686229 3 O px - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 + x = 0.00000000 y = 0.00000000 z = -0.00000000 moments of inertia (a.u.) ------------------ - 151.002411350144 0.000000000000 0.000000000000 + 151.002411350145 0.000000000000 0.000000000000 0.000000000000 16.916148225582 0.000000000000 - 0.000000000000 0.000000000000 134.086263124562 - + 0.000000000000 0.000000000000 134.086263124563 + Mulliken analysis of the total density -------------------------------------- @@ -598,31 +579,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 7.75 2.00 0.92 0.88 2.64 1.24 0.07 2 O 8 8.12 2.00 0.91 1.02 2.63 1.54 0.03 3 O 8 8.12 2.00 0.91 1.02 2.63 1.54 0.03 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 24.000000 - + 0 0 0 0 -0.000000 0.000000 24.000000 + 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.311908 0.000000 0.000000 - + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.311908 0.000000 -0.000000 + 2 2 0 0 -10.847689 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 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 -12.916339 0.000000 67.064466 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -11.654626 0.000000 8.460766 - - Parallel integral file used 16 records with 0 large values + + Parallel integral file used 6 records with 0 large values NWChem Extensible Many-Electron Theory Module --------------------------------------------- - + ====================================================== This portion of the program was automatically generated by a Tensor Contraction Engine (TCE). @@ -632,13 +613,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 TCE is a product of Battelle and PNNL. Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). ====================================================== - + tce_eaccsd_ozone - - + + General Information ------------------- - Number of processors : 16 + Number of processors : 3 Wavefunction type : Restricted Hartree-Fock No. of electrons : 24 Alpha electrons : 12 @@ -656,7 +637,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Use of symmetry is : off Symmetry adaption is : off Schwarz screening : 0.10D-09 - + Correlation Information ----------------------- Calculation type : Coupled-cluster singles & doubles @@ -676,27 +657,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 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 : 0.10D-05 + EOM-threshold : 0.10D-05 no EOMCCSD initial starts read in TCE RESTART OPTIONS - READ_INT: F - WRITE_INT: F - READ_TA: F - WRITE_TA: F - READ_XA: F - WRITE_XA: F - READ_IN3: F - WRITE_IN3: F - SLICE: F - XMEM: 140737488341808 - D4D5: F - + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F + Memory Information ------------------ - Available GA space size is 1048574236 doubles - Available MA space size is 157284244 doubles - + Available GA space size is 196606236 doubles + Available MA space size is 157284236 doubles + Maximum block size supplied by input Maximum block size 20 doubles @@ -715,100 +695,93 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Parallel file system coherency ......... OK + Integral file = ./tce_eaccsd_ozone.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 42413 + No. of bits per label = 8 No. of bits per value = 64 + + #quartets = 1.470D+04 #integrals = 2.057D+05 #direct = 0.0% #cached =100.0% - Integral file = ./tce_eaccsd_ozone.aoints.00 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 48146585 - No. of bits per label = 8 No. of bits per value = 64 - - File balance: exchanges= 0 moved= 0 time= 0.0 - + Fock matrix recomputed 1-e file size = 1521 - 1-e file name = ./tce_eaccsd_ozone.f - Cpu & wall time / sec 0.3 1.6 - + 1-e file name = ./tce_eaccsd_ozone.f1 + Cpu & wall time / sec 0.1 0.3 + tce_ao2e: fast2e=1 half-transformed integrals in memory - + 2-e (intermediate) file size = 6302772 2-e (intermediate) file name = ./tce_eaccsd_ozone.v2i - Cpu & wall time / sec 0.3 0.3 - + Cpu & wall time / sec 2.1 3.1 + tce_mo2e: fast2e=1 2-e integrals stored in memory - + 2-e file size = 3366117 - 2-e file name = ./tce_eaccsd_ozone.v - Cpu & wall time / sec 0.1 0.1 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F - T1-number-of-tasks 2 - + 2-e file name = ./tce_eaccsd_ozone.v2 + Cpu & wall time / sec 0.7 1.4 + T1-number-of-tasks 2 + t1 file size = 270 - t1 file name = ./tce_eaccsd_ozone.t + t1 file name = ./tce_eaccsd_ozone.t1 t1 file handle = -999 - T2-number-of-boxes 7 - + T2-number-of-boxes 7 + t2 file size = 127575 - t2 file name = ./tce_eaccsd_ozone.t + t2 file name = ./tce_eaccsd_ozone.t2 t2 file handle = -996 -CCSD iterations - --------------------------------------------------------- - Iter Residuum Correlation Cpu Wall - --------------------------------------------------------- -NEW TASK SCHEDULING -CCSD_T1_NTS --- OK -CCSD_T2_NTS --- OK - 1 0.2563273993780 -0.6340466067984 0.1 0.1 - 2 0.0818970815915 -0.5808017660289 0.1 0.1 - 3 0.0317277910870 -0.6129563777122 0.0 0.1 - 4 0.0214230656257 -0.6051365340421 0.0 0.0 - 5 0.0091066229713 -0.6108408183996 0.0 0.0 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0040526933832 -0.6103928080784 0.0 0.0 - 7 0.0023792982807 -0.6104861377445 0.0 0.0 - 8 0.0012474312862 -0.6105653026528 0.0 0.0 - 9 0.0009573050068 -0.6106012094348 0.0 0.0 - 10 0.0005324750324 -0.6106712891752 0.0 0.0 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000923147544 -0.6107616896406 0.0 0.0 - 12 0.0000408082555 -0.6107481054122 0.0 0.0 - 13 0.0000207388080 -0.6107572154884 0.0 0.0 - 14 0.0000138316352 -0.6107548874192 0.0 0.0 - 15 0.0000077938949 -0.6107568505174 0.0 0.0 - MICROCYCLE DIIS UPDATE: 15 5 - 16 0.0000031343863 -0.6107568248107 0.0 0.0 - 17 0.0000017924021 -0.6107568941708 0.0 0.0 - 18 0.0000008706228 -0.6107568847046 0.0 0.0 + + CCSD iterations + ----------------------------------------------------------------- + Iter Residuum Correlation Cpu Wall V2*C2 + ----------------------------------------------------------------- + 1 0.2563273993780 -0.6340466067976 4.3 10.9 0.4 + 2 0.0818970815916 -0.5808017660278 5.5 13.7 0.3 + 3 0.0317277910870 -0.6129563777111 3.1 9.2 0.2 + 4 0.0214230656260 -0.6051365340409 5.2 12.6 0.7 + 5 0.0091066229714 -0.6108408183985 4.2 9.6 0.3 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0040526933832 -0.6103928080773 2.6 8.6 0.3 + 7 0.0023792982808 -0.6104861377434 2.7 8.6 0.3 + 8 0.0012474312862 -0.6105653026517 2.2 7.7 0.4 + 9 0.0009573050068 -0.6106012094337 3.2 8.6 0.3 + 10 0.0005324750324 -0.6106712891741 4.0 12.0 0.2 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000923147544 -0.6107616896396 3.4 10.0 0.2 + 12 0.0000408082555 -0.6107481054111 4.0 11.0 0.4 + 13 0.0000207388080 -0.6107572154873 2.6 7.9 0.2 + 14 0.0000138316352 -0.6107548874182 4.2 11.0 0.3 + 15 0.0000077938949 -0.6107568505163 3.7 9.7 0.4 + MICROCYCLE DIIS UPDATE: 15 5 + 16 0.0000031343863 -0.6107568248096 3.0 8.9 0.2 + 17 0.0000017924021 -0.6107568941697 4.4 12.3 0.3 + 18 0.0000008706228 -0.6107568847035 5.9 15.3 0.3 ----------------------------------------------------------------- Iterations converged - CCSD correlation energy / hartree = -0.610756884704563 - CCSD total energy / hartree = -224.876337199021549 + CCSD correlation energy / hartree = -0.610756884703491 + CCSD total energy / hartree = -224.876337199076204 Singles contributions Doubles contributions 13a (alpha) 13a (beta ) --- 12a (alpha) 12a (beta ) -0.2139851460 - + EACCSD calculation - + Ground-state symmetry is a - + ========================================= Excited-state calculation ( a symmetry) ========================================= Dim. of EOMCC iter. space 500 - + x1 file size = 30 - + x2 file size = 14175 EOMCCSD SOLVER TYPE 1 @@ -821,80 +794,91 @@ CCSD_T2_NTS --- OK -------------------------------------------------------------- Iteration 1 using 5 trial vectors - 0.6163502108269 0.0844811429440 2.29885 - 0.2518398877516 0.3158189505856 8.59387 0.3 0.3 + 0.6163502108268 0.0844811429431 2.29885 + 0.2518398877517 0.3158189505853 8.59387 1.8 2.9 Iteration 2 using 7 trial vectors - 0.0906536114480 -0.0189328428896 -0.51519 - 0.0720286229683 0.2880793792327 7.83904 0.1 0.1 + 0.0906536114480 -0.0189328428901 -0.51519 + 0.0720286229722 0.2880793792322 7.83904 2.3 4.4 Iteration 3 using 9 trial vectors - 0.0214632235069 -0.0219358712043 -0.59691 - 0.0942714473053 0.2825055342485 7.68737 0.1 0.1 + 0.0214632235068 -0.0219358712048 -0.59691 + 0.0942714473501 0.2825055342460 7.68737 2.1 3.5 Iteration 4 using 11 trial vectors - 0.0040553488255 -0.0223705547298 -0.60873 - 0.1493807981736 0.2511914098743 6.83527 0.1 0.2 + 0.0040553488255 -0.0223705547304 -0.60873 + 0.1493807981376 0.2511914098566 6.83527 0.4 0.7 Iteration 5 using 13 trial vectors - 0.0010727853028 -0.0224164990059 -0.60998 - 0.0548615165586 0.2392542322819 6.51044 0.2 0.2 + 0.0010727853028 -0.0224164990065 -0.60998 + 0.0548615165408 0.2392542322708 6.51044 1.6 2.7 Iteration 6 using 15 trial vectors - 0.0002747237879 -0.0224139162631 -0.60991 - 0.0164606516047 0.2376398837765 6.46651 0.2 0.2 + 0.0002747237879 -0.0224139162636 -0.60991 + 0.0164606515990 0.2376398837663 6.46651 0.8 1.5 Iteration 7 using 17 trial vectors - 0.0000553227176 -0.0224128976527 -0.60989 - 0.0036115680604 0.2374704782126 6.46190 0.2 0.2 + 0.0000553227176 -0.0224128976532 -0.60989 + 0.0036115680590 0.2374704782025 6.46190 0.9 1.0 Iteration 8 using 19 trial vectors - 0.0000102868404 -0.0224124650095 -0.60987 - 0.0008066787700 0.2374603370414 6.46163 0.2 0.2 + 0.0000102868404 -0.0224124650100 -0.60987 + 0.0008066787697 0.2374603370313 6.46163 0.6 1.1 Iteration 9 using 21 trial vectors - 0.0000019661384 -0.0224123906707 -0.60987 - 0.0002368223767 0.2374561037742 6.46151 0.2 0.2 + 0.0000019661384 -0.0224123906712 -0.60987 + 0.0002368223766 0.2374561037641 6.46151 0.8 1.7 Iteration 10 using 23 trial vectors - 0.0000002958660 -0.0224123825163 -0.60987 - 0.0000474326869 0.2374560599139 6.46151 0.2 0.2 + 0.0000002958660 -0.0224123825168 -0.60987 + 0.0000474326868 0.2374560599039 6.46151 0.5 0.7 Iteration 11 using 24 trial vectors - 0.0000002958660 -0.0224123825163 -0.60987 - 0.0000111448810 0.2374561253723 6.46151 0.1 0.1 + 0.0000002958660 -0.0224123825168 -0.60987 + 0.0000111448810 0.2374561253623 6.46151 0.7 1.2 Iteration 12 using 25 trial vectors - 0.0000002958660 -0.0224123825163 -0.60987 - 0.0000028987846 0.2374561015019 6.46151 0.1 0.1 + 0.0000002958660 -0.0224123825168 -0.60987 + 0.0000028987846 0.2374561014918 6.46151 1.0 2.0 Iteration 13 using 26 trial vectors - 0.0000002958660 -0.0224123825163 -0.60987 - 0.0000006958835 0.2374561077531 6.46151 0.1 0.1 + 0.0000002958660 -0.0224123825168 -0.60987 + 0.0000006958835 0.2374561077430 6.46151 0.1 0.2 -------------------------------------------------------------- Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = -0.022412382516803 + / eV = -0.609872218209433 largest EOMCCSD amplitudes: R1 and R2 Singles contributions EA-EOMCCSD - 13a (alpha) 0.9740561441 + 13a (alpha) -0.9740561441 Doubles contributions EA-EOMCCSD + ------------------ + + Excited state root 2 + Excitation energy / hartree = 0.237456107743018 + / eV = 6.461512204159550 + largest EOMCCSD amplitudes: R1 and R2 Singles contributions EA-EOMCCSD - 14a (alpha) -0.9604871101 + 14a (alpha) 0.9604871101 Doubles contributions EA-EOMCCSD - Parallel integral file used 16 records with 0 large values + Parallel integral file used 6 records with 0 large values + + + Task times cpu: 87.6s wall: 220.8s - Task times cpu: 4.0s wall: 7.8s - - NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -905,12 +889,12 @@ CCSD_T2_NTS --- OK ------------------------------ create destroy get put acc scatter gather read&inc -calls: 7050 7050 2.27e+04 6808 5643 0 0 1.27e+04 -number of processes/call 7.34e+00 1.71e+00 4.74e+00 0.00e+00 0.00e+00 -bytes total: 1.44e+09 7.40e+07 1.16e+08 0.00e+00 0.00e+00 1.02e+05 -bytes remote: 1.03e+09 6.70e+07 9.23e+07 0.00e+00 0.00e+00 1.09e+04 -Max memory consumed for GA by this process: 4836800 bytes - +calls: 8112 8112 4.19e+04 9039 9921 0 0 2.17e+04 +number of processes/call 1.54e+00 1.08e+00 1.35e+00 0.00e+00 0.00e+00 +bytes total: 3.01e+09 1.06e+08 4.10e+08 0.00e+00 0.00e+00 1.74e+05 +bytes remote: 1.28e+09 6.43e+07 2.48e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 25801880 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -919,18 +903,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 17 36 + maximum number of blocks 17 30 current total bytes 0 0 - maximum total bytes 1064192 22510008 - maximum total K-bytes 1065 22511 - maximum total M-bytes 2 23 - - + maximum total bytes 3161360 22510056 + maximum total K-bytes 3162 22511 + maximum total M-bytes 4 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 @@ -938,24 +922,26 @@ 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 - ---------------------- + + 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, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, - 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. S mith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + 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, + 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. 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. 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, + 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. Wong, Z. Zhang. + A. T. Wong, Z. Zhang. - Total times cpu: 4.0s wall: 8.2s + Total times cpu: 87.7s wall: 220.9s diff --git a/QA/tests/tce_h2o_eomcc/tce_h2o_eomcc.out b/QA/tests/tce_h2o_eomcc/tce_h2o_eomcc.out index e3d4973fc3..1dd101c74f 100644 --- a/QA/tests/tce_h2o_eomcc/tce_h2o_eomcc.out +++ b/QA/tests/tce_h2o_eomcc/tce_h2o_eomcc.out @@ -1,4 +1,4 @@ - argument 1 = tce_h2o_eomcc.nw + argument 1 = /home/edo/park/nwchem-travisci_test/QA/tests/tce_h2o_eomcc/tce_h2o_eomcc.nw @@ -77,7 +77,7 @@ end - Northwest Computational Chemistry Package (NWChem) 6.0 + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ @@ -85,7 +85,7 @@ end Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -110,29 +110,32 @@ end Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem - date = Tue Oct 26 15:11:36 2010 + hostname = lagrange + program = /home/edo/park/nwchem-travisci_test/bin/LINUX64/nwchem + date = Sun Dec 3 19:25:17 2017 - compiled = Tue_Oct_26_14:47:56_2010 - source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev - nwchem branch = Development - input = tce_h2o_eomcc.nw - prefix = tce_h2o_eomcc. - data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tce_h2o_eomcc.db - status = startup - nproc = 4 - time left = -1s + compiled = Sun_Dec_03_19:25:11_2017 + source = /home/edo/park/nwchem-travisci_test + nwchem branch = Development + nwchem revision = nwchem_on_git-89-gebe7d059dcda6593a67eb6acac074d4248b36a5b + ga revision = nwchem_on_git-46-g9980ca6 + use scalapack = F + input = /home/edo/park/nwchem-travisci_test/QA/tests/tce_h2o_eomcc/tce_h2o_eomcc.nw + prefix = tce_h2o_eomcc. + data base = ./tce_h2o_eomcc.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 = 13107200 doubles = 100.0 Mbytes + stack = 13107197 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -140,8 +143,8 @@ end Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 permanent = . + 0 scratch = . @@ -157,6 +160,8 @@ end ------ auto-z ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 Geometry "geometry" -> "" @@ -232,9 +237,6 @@ end - library name resolved from: .nwchemrc - library file name is: - Summary of "ao basis" -> "" (cartesian) @@ -293,7 +295,7 @@ end charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tce_h2o_eomcc.movecs + output vectors = ./tce_h2o_eomcc.movecs use symmetry = F symmetry adapt = F @@ -307,7 +309,7 @@ end - Forming initial guess at 0.0s + Forming initial guess at 0.2s Superposition of Atomic Density Guess @@ -325,7 +327,7 @@ end LUMO = 0.488053 - Starting SCF solution at 0.1s + Starting SCF solution at 0.2s @@ -338,12 +340,12 @@ end ---------------------------------------------- - #quartets = 1.200D+02 #integrals = 2.790D+02 #direct = 0.0% #cached =100.0% + #quartets = 1.200D+02 #integrals = 2.780D+02 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tce_h2o_eomcc.aoints.0 + Integral file = ./tce_h2o_eomcc.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 20842 + Max. records in memory = 2 Max. records in file = 63622 No. of bits per label = 8 No. of bits per value = 64 @@ -352,24 +354,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -74.9239094230 6.49D-01 5.52D-01 0.0 - 2 -74.9617970552 1.35D-01 9.96D-02 0.0 - 3 -74.9626616081 3.16D-03 2.92D-03 0.1 - 4 -74.9626630620 7.11D-06 6.49D-06 0.1 - 5 -74.9626630620 5.61D-13 4.30D-13 0.1 - 6 -74.9626630620 1.25D-14 8.88D-15 0.1 - 7 -74.9626630620 3.90D-15 2.50D-15 0.1 + 1 -74.9239094229 6.49D-01 5.52D-01 0.2 + 2 -74.9617970551 1.35D-01 9.96D-02 0.2 + 3 -74.9626616080 3.16D-03 2.92D-03 0.2 + 4 -74.9626630619 7.11D-06 6.49D-06 0.2 + 5 -74.9626630619 5.51D-13 4.07D-13 0.2 + 6 -74.9626630619 1.24D-14 1.02D-14 0.2 + 7 -74.9626630619 8.88D-15 7.11D-15 0.2 Final RHF results ------------------ - Total SCF energy = -74.962663062005 - One-electron energy = -122.219010674867 - Two-electron energy = 38.161498522042 + Total SCF energy = -74.962663061923 + One-electron energy = -122.219010674876 + Two-electron energy = 38.161498522133 Nuclear repulsion energy = 9.094849090820 - Time for solution = 0.1s + Time for solution = 0.0s Final eigenvalues @@ -388,45 +390,45 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.259694D+00 - MO Center= 1.2D-16, -1.2D-22, 6.7D-02, r^2= 5.4D-01 + MO Center= -6.2D-16, -1.4D-21, 6.7D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.837663 2 O s 2 -0.233394 2 O s 1 0.158623 1 H s 7 0.158623 3 H s Vector 3 Occ=2.000000D+00 E=-6.175019D-01 - MO Center= -2.9D-15, -6.1D-37, 1.4D-01, r^2= 8.5D-01 + MO Center= 1.0D-15, 4.4D-33, 1.4D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.601814 2 O px 7 -0.443956 3 H s - 1 0.443956 1 H s + 4 0.601814 2 O px 1 0.443956 1 H s + 7 -0.443956 3 H s Vector 4 Occ=2.000000D+00 E=-4.443043D-01 - MO Center= 2.5D-15, -3.0D-21, -1.6D-01, r^2= 6.2D-01 + MO Center= -9.0D-17, -3.4D-20, -1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.784227 2 O pz 3 -0.524383 2 O s 1 0.278248 1 H s 7 0.278248 3 H s Vector 5 Occ=2.000000D+00 E=-3.881364D-01 - MO Center= -2.1D-41, 3.7D-21, -1.1D-01, r^2= 4.2D-01 + MO Center= 3.6D-36, -2.2D-20, -1.1D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.000000 2 O py Vector 6 Occ=0.000000D+00 E= 5.899401D-01 - MO Center= 1.6D-15, -6.5D-22, 3.8D-01, r^2= 1.1D+00 + MO Center= 1.6D-14, -7.5D-21, 3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.874577 2 O s 1 -0.793258 1 H s 7 -0.793258 3 H s 6 0.724694 2 O pz Vector 7 Occ=0.000000D+00 E= 7.399956D-01 - MO Center= -1.2D-15, 1.2D-38, 2.3D-01, r^2= 1.0D+00 + MO Center= -1.6D-14, -1.5D-33, 2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.993707 2 O px 7 0.827832 3 H s - 1 -0.827832 1 H s + 4 0.993707 2 O px 1 -0.827832 1 H s + 7 0.827832 3 H s center of mass @@ -453,21 +455,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 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 0.666093 0.000000 0.000000 2 2 0 0 -3.162719 0.000000 4.348956 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 2 0 2 0 -4.535291 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.042077 0.000000 1.863656 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 2 records with 0 large values NWChem Extensible Many-Electron Theory Module --------------------------------------------- @@ -484,7 +486,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 General Information ------------------- - Number of processors : 4 + Number of processors : 2 Wavefunction type : Restricted Hartree-Fock No. of electrons : 10 Alpha electrons : 5 @@ -522,13 +524,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry restriction : off Dipole & oscillator str : on I/O scheme : Global Array Library + L-threshold : 0.10D-11 + EOM-threshold : 0.10D-11 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F Memory Information ------------------ - Available GA space size is 131071951 doubles - Available MA space size is 32767342 doubles + Available GA space size is 52428751 doubles + Available MA space size is 26213676 doubles - Maximum block size 48 doubles + Maximum block size 32 doubles tile_dim = 4 @@ -546,7 +562,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 SCF dipole moments / hartree & Debye ------------------------------------ X 0.0000000 0.0000000 - Y 0.0000000 0.0000000 + Y -0.0000000 -0.0000000 Z -0.6660932 -1.6930528 Total 0.6660932 1.6930528 ------------------------------------ @@ -554,26 +570,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Cpu & wall time / sec 0.0 0.0 X axis ( a symmetry) - dipole file size = 36 - dipole file name = /home/d3y133/nwchem- + dipole file name = ./tce_h2o_eomcc.d1x Y axis ( a symmetry) - dipole file size = 36 - dipole file name = /home/d3y133/nwchem- + dipole file name = ./tce_h2o_eomcc.d1y Z axis ( a symmetry) - dipole file size = 36 - dipole file name = /home/d3y133/nwchem- + dipole file name = ./tce_h2o_eomcc.d1z - #quartets = 1.200D+02 #integrals = 2.790D+02 #direct = 0.0% #cached =100.0% + #quartets = 1.200D+02 #integrals = 2.780D+02 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tce_h2o_eomcc.aoints.0 + Integral file = ./tce_h2o_eomcc.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 20842 + Max. records in memory = 2 Max. records in file = 63622 No. of bits per label = 8 No. of bits per value = 64 @@ -582,71 +595,66 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Fock matrix recomputed 1-e file size = 36 - 1-e file name = /home/d3y133/nwchem- - Cpu & wall time / sec 0.0 0.1 + 1-e file name = ./tce_h2o_eomcc.f1 + Cpu & wall time / sec 0.0 0.0 tce_ao2e: fast2e=1 half-transformed integrals in memory 2-e (intermediate) file size = 4508 - 2-e (intermediate) file name = /home/d3y133/nwchem- + 2-e (intermediate) file name = ./tce_h2o_eomcc.v2i Cpu & wall time / sec 0.0 0.0 tce_mo2e: fast2e=1 2-e integrals stored in memory 2-e file size = 2080 - 2-e file name = /home/d3y133/nwchem- + 2-e file name = ./tce_h2o_eomcc.v2 Cpu & wall time / sec 0.0 0.0 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F T1-number-of-tasks 1 t1 file size = 8 - t1 file name = /home/d3y133/nwchem- + t1 file name = ./tce_h2o_eomcc.t1 t1 file handle = -998 T2-number-of-boxes 2 t2 file size = 128 - t2 file name = /home/d3y133/nwchem- + t2 file name = ./tce_h2o_eomcc.t2 t2 file handle = -992 CCSD iterations ----------------------------------------------------------------- Iter Residuum Correlation Cpu Wall V2*C2 ----------------------------------------------------------------- - 1 0.0896017185935 -0.0357602502577 0.0 0.0 0.0 - 2 0.0312828808795 -0.0454262467227 0.0 0.0 0.0 - 3 0.0122030116753 -0.0483612964859 0.0 0.0 0.0 - 4 0.0050680646764 -0.0493854982431 0.0 0.0 0.0 - 5 0.0022128012739 -0.0497749890217 0.0 0.0 0.0 + 1 0.0896017185928 -0.0357602502573 0.0 0.0 0.0 + 2 0.0312828808790 -0.0454262467220 0.0 0.0 0.0 + 3 0.0122030116750 -0.0483612964852 0.0 0.0 0.0 + 4 0.0050680646762 -0.0493854982423 0.0 0.0 0.0 + 5 0.0022128012738 -0.0497749890209 0.0 0.0 0.0 MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000455716084 -0.0500493621853 0.0 0.0 0.0 - 7 0.0000198537238 -0.0500496118310 0.0 0.0 0.0 - 8 0.0000094375380 -0.0500497736304 0.0 0.0 0.0 - 9 0.0000046008377 -0.0500498540713 0.0 0.0 0.0 - 10 0.0000022776216 -0.0500498956792 0.0 0.0 0.0 + 6 0.0000455716084 -0.0500493621845 0.0 0.0 0.0 + 7 0.0000198537238 -0.0500496118301 0.0 0.0 0.0 + 8 0.0000094375380 -0.0500497736295 0.0 0.0 0.0 + 9 0.0000046008377 -0.0500498540704 0.0 0.0 0.0 + 10 0.0000022776216 -0.0500498956784 0.0 0.0 0.0 MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000000685620 -0.0500499439753 0.0 0.0 0.0 - 12 0.0000000215709 -0.0500499486693 0.0 0.0 0.0 - 13 0.0000000099411 -0.0500499498136 0.0 0.0 0.0 - 14 0.0000000048814 -0.0500499502730 0.0 0.0 0.0 - 15 0.0000000024493 -0.0500499504862 0.0 0.0 0.0 + 11 0.0000000685620 -0.0500499439745 0.0 0.0 0.0 + 12 0.0000000215709 -0.0500499486684 0.0 0.0 0.0 + 13 0.0000000099411 -0.0500499498128 0.0 0.0 0.0 + 14 0.0000000048814 -0.0500499502721 0.0 0.0 0.0 + 15 0.0000000024493 -0.0500499504854 0.0 0.0 0.0 MICROCYCLE DIIS UPDATE: 15 5 - 16 0.0000000000837 -0.0500499506919 0.0 0.0 0.0 - 17 0.0000000000350 -0.0500499506910 0.0 0.0 0.0 - 18 0.0000000000162 -0.0500499506911 0.0 0.0 0.0 - 19 0.0000000000078 -0.0500499506913 0.0 0.0 0.0 - 20 0.0000000000038 -0.0500499506914 0.0 0.0 0.0 + 16 0.0000000000837 -0.0500499506911 0.0 0.0 0.0 + 17 0.0000000000350 -0.0500499506901 0.0 0.0 0.0 + 18 0.0000000000162 -0.0500499506903 0.0 0.0 0.0 + 19 0.0000000000078 -0.0500499506904 0.0 0.0 0.0 + 20 0.0000000000038 -0.0500499506905 0.0 0.0 0.0 MICROCYCLE DIIS UPDATE: 20 5 - 21 0.0000000000001 -0.0500499506915 0.0 0.0 0.0 + 21 0.0000000000001 -0.0500499506906 0.0 0.0 0.0 ----------------------------------------------------------------- Iterations converged - CCSD correlation energy / hartree = -0.050049950691463 - CCSD total energy / hartree = -75.012713012696764 + CCSD correlation energy / hartree = -0.050049950690621 + CCSD total energy / hartree = -75.012713012613929 Singles contributions @@ -656,21 +664,45 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------------------------------- Iter Residuum Cpu Wall --------------------------------------------- - 1 0.1040037154589 0.0 0.0 - 2 0.0072780341936 0.0 0.1 - 3 0.0009634259036 0.0 0.1 + 1 0.1040037154585 0.0 0.0 + 2 0.0072780341935 0.0 0.0 + 3 0.0009634259035 0.0 0.0 4 0.0001616551619 0.0 0.0 5 0.0000299192958 0.0 0.0 MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000000282132 0.0 0.1 + 6 0.0000000282132 0.0 0.0 7 0.0000000042851 0.0 0.0 8 0.0000000008688 0.0 0.0 9 0.0000000001992 0.0 0.0 - 10 0.0000000000486 0.0 0.1 + 10 0.0000000000486 0.0 0.0 MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000000000000 0.0 0.1 + 11 0.0000000000000 0.0 0.0 --------------------------------------------- Iterations converged +1-PDM CCSD : h-h block + + 1PDM h-h block largest contributions + + +1-PDM CCSD : p-p block + + 1PDM p-p block largest contributions + + +1-PDM CCSD : h-p block + + 1PDM h-p block largest contributions + + +1-PDM CCSD : p-h block + + 1PDM p-h block largest contributions + + +1-PDM CCSD : all done + + +Lambda-CCSD leading excitations: Singles contributions @@ -679,7 +711,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 CCSD dipole moments / hartree & Debye ------------------------------------ X 0.0000000 0.0000000 - Y 0.0000000 0.0000000 + Y -0.0000000 -0.0000000 Z -0.6223689 -1.5819158 Total 0.6223689 1.5819158 ------------------------------------ @@ -694,7 +726,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x1 file size = 8 x2 file size = 128 - EOMCCSD SOLVER TYPE 1 + + EOMCCSD SOLVER TYPE 1 No. of initial right vectors 1 @@ -704,37 +737,42 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------------------------------------------- Iteration 1 using 1 trial vectors - 0.3441834723226 0.4960382793046 13.49789 0.0 0.0 + 0.3441834723251 0.4960382793183 13.49789 0.0 0.0 Iteration 2 using 2 trial vectors - 0.0569282647087 0.4422999231339 12.03560 0.0 0.0 + 0.0569282647092 0.4422999231476 12.03560 0.0 0.0 Iteration 3 using 3 trial vectors - 0.0097995551543 0.4407319040398 11.99293 0.0 0.0 + 0.0097995551541 0.4407319040535 11.99293 0.0 0.0 Iteration 4 using 4 trial vectors - 0.0019045964962 0.4406584247336 11.99093 0.0 0.0 + 0.0019045964962 0.4406584247473 11.99093 0.0 0.0 Iteration 5 using 5 trial vectors - 0.0004988184955 0.4406563205065 11.99087 0.0 0.0 + 0.0004988184955 0.4406563205202 11.99087 0.0 0.0 Iteration 6 using 6 trial vectors - 0.0000114045018 0.4406554471818 11.99085 0.0 0.0 + 0.0000114045018 0.4406554471955 11.99085 0.0 0.0 Iteration 7 using 7 trial vectors - 0.0000000000000 0.4406555021952 11.99085 0.0 0.0 + 0.0000000000000 0.4406555022089 11.99085 0.0 0.0 -------------------------------------------------------------- Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.440655502208882 + / eV = 11.990851414250315 largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 6a (alpha) --- 5a (alpha) -0.9481694324 + 6a (alpha) --- 5a (alpha) 0.9481694324 Doubles contributions - 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) -0.1062858495 - 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) -0.1323331866 - 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) -0.1323331866 - 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) -0.1062858495 + 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) 0.1062858495 + 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) 0.1323331866 + 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) 0.1323331866 + 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) 0.1062858495 No. of initial left vectors 1 @@ -744,31 +782,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------------------------------------------- Iteration 1 using 1 trial vectors - 0.3565391650593 0.4960382793046 13.49789 0.0 0.0 + 0.3565391650620 0.4960382793183 13.49789 0.0 0.0 Iteration 2 using 2 trial vectors - 0.0565907280948 0.4434021510531 12.06559 0.0 0.1 + 0.0565907280952 0.4434021510668 12.06559 0.0 0.0 Iteration 3 using 3 trial vectors - 0.0102635918268 0.4408328613589 11.99568 0.0 0.1 + 0.0102635918267 0.4408328613726 11.99568 0.0 0.0 Iteration 4 using 4 trial vectors - 0.0018484727152 0.4406558563636 11.99086 0.0 0.1 + 0.0018484727152 0.4406558563773 11.99086 0.0 0.0 Iteration 5 using 5 trial vectors - 0.0005054326049 0.4406526252956 11.99077 0.0 0.1 + 0.0005054326049 0.4406526253093 11.99077 0.0 0.0 Iteration 6 using 6 trial vectors - 0.0000128184531 0.4406555468784 11.99085 0.0 0.1 + 0.0000128184531 0.4406555468920 11.99085 0.0 0.0 Iteration 7 using 7 trial vectors - 0.0000000000000 0.4406555021952 11.99085 0.0 0.1 + 0.0000000000000 0.4406555022089 11.99085 0.0 0.0 -------------------------------------------------------------- Iterations converged Excited state root 1 - Excitation energy / hartree = 0.440655502195206 - / eV = 11.990851413878174 + Excitation energy / hartree = 0.440655502208882 + / eV = 11.990851414250315 EOM-CCSD transition moments / hartree -------------------------------------------- @@ -779,23 +817,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 EOM-CCSD dipole moments / hartree & Debye ------------------------------------ X 0.0000000 0.0000000 - Y 0.0000000 0.0000000 + Y -0.0000000 -0.0000000 Z -0.0028046 -0.0071286 - Total + Total 0.0028046 0.0071286 + ------------------------------------ Singles contributions - 6a (alpha) --- 5a (alpha) -0.9481694324 + 6a (alpha) --- 5a (alpha) 0.9481694324 Doubles contributions - 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) -0.1062858495 - 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) -0.1323331866 - 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) -0.1323331866 - 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) -0.1062858495 + 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) 0.1062858495 + 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) 0.1323331866 + 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) 0.1323331866 + 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) 0.1062858495 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 2 records with 0 large values - Task times cpu: 1.2s wall: 1.8s + Task times cpu: 0.8s wall: 0.9s NWChem Input Module @@ -814,8 +853,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tce_h2o_eomcc.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tce_h2o_eomcc.movecs + input vectors = ./tce_h2o_eomcc.movecs + output vectors = ./tce_h2o_eomcc.movecs use symmetry = F symmetry adapt = F @@ -831,7 +870,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The SCF is already converged - Total SCF energy = -74.962663062005 + Total SCF energy = -74.962663061923 NWChem Extensible Many-Electron Theory Module --------------------------------------------- @@ -848,7 +887,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 General Information ------------------- - Number of processors : 4 + Number of processors : 2 Wavefunction type : Restricted Hartree-Fock No. of electrons : 10 Alpha electrons : 5 @@ -886,13 +925,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry restriction : off Dipole & oscillator str : on I/O scheme : Global Array Library + L-threshold : 0.10D-11 + EOM-threshold : 0.10D-11 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F Memory Information ------------------ - Available GA space size is 131071951 doubles - Available MA space size is 32767342 doubles + Available GA space size is 52428751 doubles + Available MA space size is 26213676 doubles - Maximum block size 13 doubles + Maximum block size 20 doubles tile_dim = 4 @@ -910,7 +963,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 SCF dipole moments / hartree & Debye ------------------------------------ X 0.0000000 0.0000000 - Y 0.0000000 0.0000000 + Y -0.0000000 -0.0000000 Z -0.6660932 -1.6930528 Total 0.6660932 1.6930528 ------------------------------------ @@ -918,26 +971,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Cpu & wall time / sec 0.0 0.0 X axis ( a symmetry) - dipole file size = 36 - dipole file name = /home/d3y133/nwchem- + dipole file name = ./tce_h2o_eomcc.d1x Y axis ( a symmetry) - dipole file size = 36 - dipole file name = /home/d3y133/nwchem- + dipole file name = ./tce_h2o_eomcc.d1y Z axis ( a symmetry) - dipole file size = 36 - dipole file name = /home/d3y133/nwchem- + dipole file name = ./tce_h2o_eomcc.d1z - #quartets = 1.200D+02 #integrals = 2.790D+02 #direct = 0.0% #cached =100.0% + #quartets = 1.200D+02 #integrals = 2.780D+02 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tce_h2o_eomcc.aoints.0 + Integral file = ./tce_h2o_eomcc.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 20842 + Max. records in memory = 2 Max. records in file = 63622 No. of bits per label = 8 No. of bits per value = 64 @@ -946,75 +996,70 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Fock matrix recomputed 1-e file size = 36 - 1-e file name = /home/d3y133/nwchem- - Cpu & wall time / sec 0.0 0.1 + 1-e file name = ./tce_h2o_eomcc.f1 + Cpu & wall time / sec 0.0 0.0 tce_ao2e: fast2e=1 half-transformed integrals in memory 2-e (intermediate) file size = 4508 - 2-e (intermediate) file name = /home/d3y133/nwchem- + 2-e (intermediate) file name = ./tce_h2o_eomcc.v2i Cpu & wall time / sec 0.0 0.0 tce_mo2e: fast2e=1 2-e integrals stored in memory 2-e file size = 2080 - 2-e file name = /home/d3y133/nwchem- + 2-e file name = ./tce_h2o_eomcc.v2 Cpu & wall time / sec 0.0 0.0 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F T1-number-of-tasks 1 t1 file size = 8 - t1 file name = /home/d3y133/nwchem- + t1 file name = ./tce_h2o_eomcc.t1 t1 file handle = -998 T2-number-of-boxes 2 t2 file size = 128 - t2 file name = /home/d3y133/nwchem- + t2 file name = ./tce_h2o_eomcc.t2 t2 file handle = -992 t3 file size = 1536 - t3 file name = /home/d3y133/nwchem- + t3 file name = ./tce_h2o_eomcc.t3 CCSDT iterations -------------------------------------------------------- Iter Residuum Correlation Cpu Wall -------------------------------------------------------- - 1 0.0889407309207 -0.0357688187475 0.0 0.1 - 2 0.0317313531660 -0.0453269251685 0.0 0.1 - 3 0.0125661245792 -0.0483604817134 0.0 0.1 - 4 0.0052980581011 -0.0494406196527 0.1 0.1 - 5 0.0023475122758 -0.0498563539369 0.0 0.1 + 1 0.0889407309200 -0.0357688187470 0.0 0.0 + 2 0.0317313531654 -0.0453269251678 0.0 0.0 + 3 0.0125661245789 -0.0483604817126 0.0 0.0 + 4 0.0052980581009 -0.0494406196519 0.0 0.0 + 5 0.0023475122758 -0.0498563539361 0.0 0.0 MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000549228307 -0.0501538271294 0.1 0.1 - 7 0.0000213675912 -0.0501553455012 0.1 0.1 - 8 0.0000100948043 -0.0501551809756 0.1 0.1 - 9 0.0000050171959 -0.0501551099182 0.1 0.1 - 10 0.0000025607657 -0.0501550916270 0.1 0.1 + 6 0.0000549228307 -0.0501538271286 0.0 0.0 + 7 0.0000213675912 -0.0501553455003 0.0 0.0 + 8 0.0000100948043 -0.0501551809748 0.0 0.0 + 9 0.0000050171959 -0.0501551099174 0.0 0.0 + 10 0.0000025607657 -0.0501550916262 0.0 0.0 MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000001970883 -0.0501550999219 0.1 0.1 - 12 0.0000000748568 -0.0501550980947 0.1 0.1 - 13 0.0000000377541 -0.0501550989727 0.0 0.1 - 14 0.0000000203782 -0.0501550994911 0.1 0.1 - 15 0.0000000112130 -0.0501550997346 0.0 0.1 + 11 0.0000001970883 -0.0501550999210 0.0 0.0 + 12 0.0000000748568 -0.0501550980938 0.0 0.0 + 13 0.0000000377541 -0.0501550989718 0.0 0.0 + 14 0.0000000203782 -0.0501550994903 0.0 0.0 + 15 0.0000000112130 -0.0501550997338 0.0 0.0 MICROCYCLE DIIS UPDATE: 15 5 - 16 0.0000000002725 -0.0501550999526 0.0 0.1 - 17 0.0000000000934 -0.0501550999546 0.0 0.1 - 18 0.0000000000421 -0.0501550999541 0.1 0.1 - 19 0.0000000000201 -0.0501550999535 0.0 0.1 - 20 0.0000000000099 -0.0501550999532 0.1 0.1 + 16 0.0000000002725 -0.0501550999517 0.0 0.0 + 17 0.0000000000934 -0.0501550999538 0.0 0.0 + 18 0.0000000000421 -0.0501550999533 0.0 0.0 + 19 0.0000000000201 -0.0501550999527 0.0 0.0 + 20 0.0000000000099 -0.0501550999523 0.0 0.0 MICROCYCLE DIIS UPDATE: 20 5 - 21 0.0000000000010 -0.0501550999528 0.1 0.1 - 22 0.0000000000004 -0.0501550999528 0.0 0.1 + 21 0.0000000000010 -0.0501550999519 0.0 0.0 + 22 0.0000000000004 -0.0501550999519 0.0 0.0 -------------------------------------------------------- Iterations converged - CCSDT correlation energy / hartree = -0.050155099952754 - CCSDT total energy / hartree = -75.012818161958052 + CCSDT correlation energy / hartree = -0.050155099951916 + CCSDT total energy / hartree = -75.012818161875231 Singles contributions @@ -1024,26 +1069,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------------------------------- Iter Residuum Cpu Wall --------------------------------------------- - 1 0.1040037154589 0.2 0.2 - 2 0.0072767266854 0.1 0.2 - 3 0.0009675944793 0.1 0.2 - 4 0.0001622993520 0.2 0.2 - 5 0.0000301764588 0.2 0.2 + 1 0.1040037154585 0.1 0.1 + 2 0.0072767266853 0.1 0.1 + 3 0.0009675944793 0.1 0.1 + 4 0.0001622993520 0.1 0.1 + 5 0.0000301764588 0.1 0.1 MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000003709234 0.2 0.2 - 7 0.0000000346059 0.2 0.2 - 8 0.0000000065516 0.2 0.2 - 9 0.0000000014811 0.2 0.2 - 10 0.0000000003650 0.2 0.2 + 6 0.0000003709234 0.1 0.1 + 7 0.0000000346059 0.1 0.1 + 8 0.0000000065516 0.1 0.1 + 9 0.0000000014811 0.1 0.1 + 10 0.0000000003650 0.1 0.1 MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000000000004 0.1 0.2 + 11 0.0000000000004 0.1 0.1 --------------------------------------------- Iterations converged CCSDT dipole moments / hartree & Debye ------------------------------------ X 0.0000000 0.0000000 - Y 0.0000000 0.0000000 + Y -0.0000000 -0.0000000 Z -0.6233020 -1.5842875 Total 0.6233020 1.5842875 ------------------------------------ @@ -1069,49 +1114,49 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------------------------------------------- Iteration 1 using 1 trial vectors - 0.3461770845386 0.4960076643278 13.49706 0.1 0.1 + 0.3461770845410 0.4960076643415 13.49706 0.0 0.0 Iteration 2 using 2 trial vectors - 0.1334485244421 0.4428753953894 12.05126 0.1 0.2 + 0.1334485244440 0.4428753954031 12.05126 0.0 0.0 Iteration 3 using 3 trial vectors - 0.0225188526759 0.4422391651996 12.03395 0.1 0.2 + 0.0225188526750 0.4422391652132 12.03395 0.0 0.0 Iteration 4 using 4 trial vectors - 0.0066047174376 0.4417450577911 12.02050 0.1 0.2 + 0.0066047174371 0.4417450578048 12.02050 0.0 0.1 Iteration 5 using 5 trial vectors - 0.0017720282807 0.4416197173611 12.01709 0.1 0.2 + 0.0017720282806 0.4416197173747 12.01709 0.0 0.1 Iteration 6 using 6 trial vectors - 0.0005046983510 0.4416563095179 12.01808 0.1 0.2 + 0.0005046983510 0.4416563095315 12.01808 0.1 0.1 Iteration 7 using 7 trial vectors - 0.0000621070760 0.4416633636085 12.01828 0.1 0.2 + 0.0000621070760 0.4416633636222 12.01828 0.0 0.1 Iteration 8 using 8 trial vectors - 0.0000055123261 0.4416639040927 12.01829 0.1 0.2 + 0.0000055123261 0.4416639041063 12.01829 0.1 0.1 Iteration 9 using 9 trial vectors - 0.0000006325718 0.4416639045870 12.01829 0.1 0.2 + 0.0000006325718 0.4416639046007 12.01829 0.1 0.1 Iteration 10 using 10 trial vectors - 0.0000001139694 0.4416639137548 12.01829 0.1 0.2 + 0.0000001139694 0.4416639137685 12.01829 0.1 0.1 Iteration 11 using 11 trial vectors - 0.0000000105573 0.4416639130933 12.01829 0.1 0.2 + 0.0000000105573 0.4416639131069 12.01829 0.0 0.1 Iteration 12 using 12 trial vectors - 0.0000000010417 0.4416639130896 12.01829 0.1 0.2 + 0.0000000010417 0.4416639131033 12.01829 0.1 0.1 Iteration 13 using 13 trial vectors - 0.0000000001120 0.4416639130808 12.01829 0.1 0.2 + 0.0000000001120 0.4416639130945 12.01829 0.1 0.1 Iteration 14 using 14 trial vectors - 0.0000000000072 0.4416639130799 12.01829 0.1 0.2 + 0.0000000000072 0.4416639130936 12.01829 0.1 0.1 Iteration 15 using 15 trial vectors - 0.0000000000004 0.4416639130799 12.01829 0.1 0.2 + 0.0000000000004 0.4416639130936 12.01829 0.1 0.1 -------------------------------------------------------------- Iterations converged largest EOMCCSDT amplitudes: R1 and R2 @@ -1133,55 +1178,55 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------------------------------------------- Iteration 1 using 1 trial vectors - 0.7275463977356 0.4960076643278 13.49706 0.1 0.2 + 0.7275463977350 0.4960076643415 13.49706 0.1 0.1 Iteration 2 using 2 trial vectors - 0.1670849518584 0.4530513626998 12.32816 0.1 0.2 + 0.1670849518588 0.4530513627134 12.32816 0.1 0.1 Iteration 3 using 3 trial vectors - 0.0274556060243 0.4425919141794 12.04354 0.2 0.2 + 0.0274556060235 0.4425919141931 12.04354 0.1 0.1 Iteration 4 using 4 trial vectors - 0.0061770106314 0.4416648387508 12.01832 0.1 0.2 + 0.0061770106311 0.4416648387644 12.01832 0.1 0.1 Iteration 5 using 5 trial vectors - 0.0022608123609 0.4416272848054 12.01729 0.1 0.2 + 0.0022608123607 0.4416272848191 12.01729 0.1 0.1 Iteration 6 using 6 trial vectors - 0.0006809775878 0.4416535201301 12.01801 0.2 0.2 + 0.0006809775878 0.4416535201437 12.01801 0.1 0.1 Iteration 7 using 7 trial vectors - 0.0000784111541 0.4416682316749 12.01841 0.2 0.2 + 0.0000784111541 0.4416682316886 12.01841 0.1 0.1 Iteration 8 using 8 trial vectors - 0.0000096743988 0.4416644033108 12.01831 0.2 0.2 + 0.0000096743988 0.4416644033245 12.01831 0.1 0.1 Iteration 9 using 9 trial vectors - 0.0000019435613 0.4416639675657 12.01829 0.2 0.2 + 0.0000019435613 0.4416639675793 12.01829 0.1 0.1 Iteration 10 using 10 trial vectors - 0.0000001205143 0.4416639146615 12.01829 0.2 0.2 + 0.0000001205143 0.4416639146751 12.01829 0.1 0.1 Iteration 11 using 11 trial vectors - 0.0000000116307 0.4416639132230 12.01829 0.2 0.2 + 0.0000000116307 0.4416639132367 12.01829 0.1 0.1 Iteration 12 using 12 trial vectors - 0.0000000007324 0.4416639130879 12.01829 0.2 0.2 + 0.0000000007324 0.4416639131016 12.01829 0.1 0.2 Iteration 13 using 13 trial vectors - 0.0000000000549 0.4416639130817 12.01829 0.2 0.2 + 0.0000000000549 0.4416639130953 12.01829 0.1 0.1 Iteration 14 using 14 trial vectors - 0.0000000000051 0.4416639130800 12.01829 0.2 0.3 + 0.0000000000051 0.4416639130937 12.01829 0.1 0.1 Iteration 15 using 15 trial vectors - 0.0000000000001 0.4416639130799 12.01829 0.2 0.3 + 0.0000000000001 0.4416639130936 12.01829 0.1 0.1 -------------------------------------------------------------- Iterations converged Excited state root 1 - Excitation energy / hartree = 0.441663913079934 - / eV = 12.018291681894068 + Excitation energy / hartree = 0.441663913093610 + / eV = 12.018291682266204 EOM-CCSDT transition moments / hartree -------------------------------------------- @@ -1192,9 +1237,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 EOM-CCSDT dipole moments / hartree & Debye ------------------------------------ X 0.0000000 0.0000000 - Y 0.0000000 0.0000000 + Y -0.0000000 -0.0000000 Z 0.0239176 0.0607928 - Total + Total 0.0239176 0.0607928 + ------------------------------------ Singles contributions 6a (alpha) --- 5a (alpha) 0.9467112356 @@ -1205,10 +1251,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) 0.1332297366 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) 0.1065361727 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 2 records with 0 large values + + + Task times cpu: 3.6s wall: 3.9s + + + NWChem Input Module + ------------------- - Task times cpu: 7.2s wall: 10.0s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1219,11 +1271,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1.93e+04 1.93e+04 8.42e+04 1.17e+04 3.81e+04 0 0 2.04e+04 -number of processes/call 2.53e+00 1.19e+00 2.26e+00 0.00e+00 0.00e+00 -bytes total: 1.40e+08 2.52e+06 8.84e+07 0.00e+00 0.00e+00 1.63e+05 -bytes remote: 9.33e+07 1.72e+06 4.61e+07 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 200728 bytes +calls: 4.09e+04 4.09e+04 1.25e+05 3.37e+04 6.10e+04 0 0 1.68e+05 +number of processes/call 1.42e+00 1.02e+00 1.29e+00 0.00e+00 0.00e+00 +bytes total: 1.99e+08 2.91e+06 1.57e+08 0.00e+00 0.00e+00 1.35e+06 +bytes remote: 9.00e+07 1.26e+06 6.70e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 401072 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1234,18 +1287,11 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 17 48 current total bytes 0 0 - maximum total bytes 1053592 22509016 + maximum total bytes 1053992 22509256 maximum total K-bytes 1054 22510 maximum total M-bytes 2 23 - NWChem Input Module - ------------------- - - - - - CITATION -------- Please cite the following reference when publishing @@ -1259,20 +1305,25 @@ MA usage statistics: 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, 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. + 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, + 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. 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. - Total times cpu: 8.4s wall: 11.9s + Total times cpu: 4.6s wall: 5.0s diff --git a/QA/tests/tce_ipccsd_f2/tce_ipccsd_f2.out b/QA/tests/tce_ipccsd_f2/tce_ipccsd_f2.out index b50a3107c6..674245d633 100644 --- a/QA/tests/tce_ipccsd_f2/tce_ipccsd_f2.out +++ b/QA/tests/tce_ipccsd_f2/tce_ipccsd_f2.out @@ -1,18 +1,5 @@ -refund: UserID = kowalski -refund: SLURM Job ID = 6201978 -refund: Number of nodes = 1 -refund: Number of cores per node = 16 -refund: Number of cores = 16 -refund: Amount of time requested = 0:20 -refund: Directory = /people/kowalski/nwchem_6_5/QA/tests/tce_ipccsd_f2 - -Processor list - -node0305 - -/share/apps/mvapich2/1.7/gcc/4.6.2/lib:/share/apps/gcc/4.6.2/lib:/share/apps/gcc/4.6.2/lib64:/usr/local/lib - argument 1 = /people/kowalski/nwchem_6_5/QA/tests/tce_ipccsd_f2/tce_ipccsd_f2.nw - + argument 1 = /home/edo/park/nwchem-travisci_test/QA/tests/tce_ipccsd_f2/tce_ipccsd_f2.nw + ============================== echo of input deck ============================== @@ -52,12 +39,8 @@ freeze atomic #symmetry #targetsym a1 thresh 1.0e-7 -eomsol 2 end #set tce:maxeorb 0.1 - -set tce:nts T - task tce energy @@ -66,26 +49,26 @@ task tce energy - - - Northwest Computational Chemistry Package (NWChem) 6.3 + + + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2013 + + Copyright (c) 1994-2015 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 -------------- @@ -101,20 +84,21 @@ task tce energy Job information --------------- - hostname = node0305.local - program = /scratch/nwchem - date = Mon Jun 9 07:41:19 2014 + hostname = lagrange + program = /home/edo/park/nwchem-travisci_test/bin/LINUX64/nwchem + date = Sun Dec 3 19:38:17 2017 - compiled = Mon_Jun_09_07:39:30_2014 - source = /pic/people/kowalski/nwchem_6_5 + compiled = Sun_Dec_03_19:38:10_2017 + source = /home/edo/park/nwchem-travisci_test nwchem branch = Development - nwchem revision = 25658 - ga revision = 10494 - input = /people/kowalski/nwchem_6_5/QA/tests/tce_ipccsd_f2/tce_ipccsd_f2.nw + nwchem revision = nwchem_on_git-89-gebe7d059dcda6593a67eb6acac074d4248b36a5b + ga revision = nwchem_on_git-46-g9980ca6 + use scalapack = F + input = /home/edo/park/nwchem-travisci_test/QA/tests/tce_ipccsd_f2/tce_ipccsd_f2.nw prefix = tce_ipccsd_f2. data base = ./tce_ipccsd_f2.db status = startup - nproc = 16 + nproc = 3 time left = -1s @@ -132,17 +116,17 @@ task tce energy Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + tce_ipccsd_f2 ------------- @@ -151,29 +135,31 @@ task tce energy Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 - - + 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 F 9.0000 0.00000000 0.00000000 0.70596500 2 F 9.0000 0.00000000 0.00000000 -0.70596500 - + Atomic Mass ----------- - + F 18.998400 - + Effective nuclear repulsion energy (a.u.) 30.3579902467 @@ -182,31 +168,26 @@ task tce energy X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.41193 - - + + XYZ format geometry ------------------- 2 geometry F 0.00000000 0.00000000 0.70596500 F 0.00000000 0.00000000 -0.70596500 - - warning:::::::::::::: from_environment - NWCHEM_BASIS_LIBRARY set to: < - ~scicons/apps/nwchem-6.1.1//src/basis/libraries/> - but file does not exist ! - using .nwchemrc or compiled library + Summary of "ao basis" -> "" (spherical) @@ -230,7 +211,7 @@ task tce energy 1 S 1.67000000E+01 0.448641 1 S 6.35600000E+00 0.264761 1 S 1.31600000E+00 0.015333 - + 2 S 1.47100000E+04 -0.000165 2 S 2.20700000E+03 -0.001308 2 S 5.02800000E+02 -0.006495 @@ -239,17 +220,17 @@ task tce energy 2 S 1.67000000E+01 -0.170776 2 S 6.35600000E+00 -0.112327 2 S 1.31600000E+00 0.562814 - + 3 S 3.89700000E-01 1.000000 - + 4 P 2.26700000E+01 0.044878 4 P 4.97700000E+00 0.235718 4 P 1.34700000E+00 0.508521 - + 5 P 3.47100000E-01 1.000000 - + 6 D 1.64000000E+00 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -261,11 +242,11 @@ task tce energy NWChem SCF Module ----------------- - - + + tce_ipccsd_f2 - - + + ao basis = "ao basis" functions = 28 @@ -288,14 +269,14 @@ task tce energy - Forming initial guess at 0.4s + Forming initial guess at 0.8s + - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -198.76773237 - + Non-variational initial energy ------------------------------ @@ -304,9 +285,9 @@ task tce energy 2-e energy = 110.380921 HOMO = -0.482510 LUMO = -0.177734 - - Starting SCF solution at 0.4s + + Starting SCF solution at 1.0s @@ -322,10 +303,10 @@ task tce energy #quartets = 3.081D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - Integral file = ./tce_ipccsd_f2.aoints.00 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 48151449 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = ./tce_ipccsd_f2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 42413 + No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 @@ -333,23 +314,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -198.6636108524 7.47D-01 3.68D-01 0.4 - 2 -198.6838208800 2.30D-01 1.10D-01 0.4 - 3 -198.6848734418 1.59D-01 8.51D-02 0.4 - 4 -198.6856693524 4.39D-03 1.74D-03 0.5 - 5 -198.6856703758 3.02D-06 2.02D-06 0.5 - 6 -198.6856703758 4.37D-12 2.32D-12 0.5 + 1 -198.6636108525 7.47D-01 3.68D-01 0.6 + 2 -198.6838208800 2.30D-01 1.10D-01 0.6 + 3 -198.6848734418 1.59D-01 8.51D-02 0.6 + 4 -198.6856693524 4.39D-03 1.74D-03 0.8 + 5 -198.6856703758 3.02D-06 2.02D-06 0.9 + 6 -198.6856703758 4.81D-12 2.51D-12 1.3 Final RHF results ------------------ - Total SCF energy = -198.685670375751 - One-electron energy = -338.456324141994 - Two-electron energy = 109.412663519577 + Total SCF energy = -198.685670375763 + One-electron energy = -338.456324141950 + Two-electron energy = 109.412663519520 Nuclear repulsion energy = 30.357990246666 - Time for solution = 0.3s + Time for solution = 0.8s Final eigenvalues @@ -375,122 +356,120 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 1.8220 18 2.3190 19 3.4772 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-2.643266D+01 - MO Center= -4.5D-20, -6.3D-20, 4.5D-12, r^2= 5.1D-01 + MO Center= 2.3D-18, -1.9D-18, -9.4D-11, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.707652 1 F s 15 -0.707652 2 F s - + Vector 3 Occ=2.000000D+00 E=-1.767902D+00 - MO Center= -5.9D-16, 3.2D-16, 1.2D-14, r^2= 6.8D-01 + MO Center= 2.9D-18, 3.6D-17, 1.0D-14, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.354487 1 F s 17 0.354487 2 F s 2 0.342196 1 F s 16 0.342196 2 F s - + Vector 4 Occ=2.000000D+00 E=-1.499494D+00 - MO Center= -1.2D-15, -2.2D-17, -1.3D-14, r^2= 9.7D-01 + MO Center= 4.3D-18, 2.4D-17, -9.0D-15, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.430585 1 F s 17 -0.430585 2 F s 2 0.375473 1 F s 16 -0.375473 2 F s - + Vector 5 Occ=2.000000D+00 E=-8.066318D-01 - MO Center= 3.0D-15, -1.0D-15, -1.6D-15, r^2= 8.9D-01 + MO Center= 3.0D-17, 4.5D-18, 2.2D-14, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.443514 1 F px 18 0.443514 2 F px - 7 0.283278 1 F px 21 0.283278 2 F px - 5 -0.161084 1 F py 19 -0.161084 2 F py - + 5 0.470663 1 F py 19 0.470663 2 F py + 8 0.300619 1 F py 22 0.300619 2 F py + Vector 6 Occ=2.000000D+00 E=-8.066318D-01 - MO Center= -3.6D-16, -1.1D-15, 1.1D-14, r^2= 8.9D-01 + MO Center= -9.9D-17, 3.5D-17, 3.1D-14, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.443514 1 F py 19 0.443514 2 F py - 8 0.283278 1 F py 22 0.283278 2 F py - 4 0.161084 1 F px 18 0.161084 2 F px - + 4 0.470663 1 F px 18 0.470663 2 F px + 7 0.300619 1 F px 21 0.300619 2 F px + Vector 7 Occ=2.000000D+00 E=-7.441822D-01 - MO Center= -2.0D-15, 1.7D-15, 3.0D-15, r^2= 1.0D+00 + MO Center= -4.0D-17, 1.5D-17, -1.1D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.444276 1 F pz 20 -0.444276 2 F pz 9 0.294008 1 F pz 23 -0.294008 2 F pz - + Vector 8 Occ=2.000000D+00 E=-6.625475D-01 - MO Center= 3.1D-17, -6.4D-17, -2.1D-15, r^2= 9.3D-01 + MO Center= 2.0D-17, -6.2D-17, -2.3D-14, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.515041 1 F py 19 -0.515041 2 F py - 8 0.345550 1 F py 22 -0.345550 2 F py - + 5 0.515133 1 F py 19 -0.515133 2 F py + 8 0.345612 1 F py 22 -0.345612 2 F py + Vector 9 Occ=2.000000D+00 E=-6.625475D-01 - MO Center= 1.2D-15, 8.9D-18, -7.0D-15, r^2= 9.3D-01 + MO Center= 4.0D-17, -1.0D-17, -3.1D-14, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.515041 1 F px 18 -0.515041 2 F px - 7 0.345550 1 F px 21 -0.345550 2 F px - + 4 0.515133 1 F px 18 -0.515133 2 F px + 7 0.345612 1 F px 21 -0.345612 2 F px + Vector 10 Occ=0.000000D+00 E= 9.627397D-02 - MO Center= 1.3D-16, -4.3D-17, -2.9D-15, r^2= 1.0D+00 + MO Center= 1.6D-18, 5.2D-18, 7.9D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.562785 1 F pz 23 0.562785 2 F pz 6 0.503558 1 F pz 20 0.503558 2 F pz 3 -0.280196 1 F s 17 0.280196 2 F s - + Vector 11 Occ=0.000000D+00 E= 1.309118D+00 - MO Center= 3.8D-17, -3.8D-17, -1.4D-14, r^2= 1.3D+00 + MO Center= 6.0D-16, 2.2D-16, -2.4D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.466180 1 F py 19 -0.466180 2 F py - 4 0.462302 1 F px 18 0.462302 2 F px - 8 0.458026 1 F py 22 0.458026 2 F py - 7 -0.454216 1 F px 21 -0.454216 2 F px - + 4 0.617115 1 F px 18 0.617115 2 F px + 7 -0.606321 1 F px 21 -0.606321 2 F px + 5 0.224088 1 F py 19 0.224088 2 F py + 8 -0.220169 1 F py 22 -0.220169 2 F py + Vector 12 Occ=0.000000D+00 E= 1.309118D+00 - MO Center= 8.8D-17, 8.7D-17, -2.3D-14, r^2= 1.3D+00 + MO Center= -5.7D-17, 1.6D-16, -2.1D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.466180 1 F px 18 0.466180 2 F px - 5 0.462302 1 F py 19 0.462302 2 F py - 7 -0.458026 1 F px 21 -0.458026 2 F px - 8 -0.454216 1 F py 22 -0.454216 2 F py - + 5 0.617115 1 F py 19 0.617115 2 F py + 8 -0.606321 1 F py 22 -0.606321 2 F py + 4 -0.224088 1 F px 18 -0.224088 2 F px + 7 0.220169 1 F px 21 0.220169 2 F px + Vector 13 Occ=0.000000D+00 E= 1.352174D+00 - MO Center= 5.0D-16, -1.1D-18, 5.0D-15, r^2= 2.2D+00 + MO Center= 4.1D-17, -1.2D-17, 4.6D-14, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.106040 1 F pz 23 1.106040 2 F pz 6 -0.610365 1 F pz 20 -0.610365 2 F pz 2 -0.240774 1 F s 16 0.240774 2 F s 3 -0.218098 1 F s 17 0.218098 2 F s - + Vector 14 Occ=0.000000D+00 E= 1.496881D+00 - MO Center= -6.6D-18, -1.3D-16, 8.8D-15, r^2= 1.6D+00 + MO Center= 6.1D-18, 8.3D-18, 2.5D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.841121 1 F py 22 -0.841121 2 F py - 5 -0.592867 1 F py 19 0.592867 2 F py - 7 0.330741 1 F px 21 -0.330741 2 F px - 4 -0.233124 1 F px 18 0.233124 2 F px - + 7 0.793467 1 F px 21 -0.793467 2 F px + 4 -0.559279 1 F px 18 0.559279 2 F px + 8 -0.432763 1 F py 22 0.432763 2 F py + 5 0.305035 1 F py 19 -0.305035 2 F py + Vector 15 Occ=0.000000D+00 E= 1.496881D+00 - MO Center= -3.6D-16, 1.4D-16, 2.6D-14, r^2= 1.6D+00 + MO Center= -1.0D-17, -3.6D-18, 2.0D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.841121 1 F px 21 -0.841121 2 F px - 4 -0.592867 1 F px 18 0.592867 2 F px - 8 -0.330741 1 F py 22 0.330741 2 F py - 5 0.233124 1 F py 19 -0.233124 2 F py - + 8 0.793467 1 F py 22 -0.793467 2 F py + 5 -0.559279 1 F py 19 0.559279 2 F py + 7 0.432763 1 F px 21 -0.432763 2 F px + 4 -0.305035 1 F px 18 0.305035 2 F px + Vector 16 Occ=0.000000D+00 E= 1.575402D+00 - MO Center= -5.8D-17, 4.5D-17, 1.0D-15, r^2= 2.0D+00 + MO Center= -3.8D-16, -3.4D-16, -4.9D-14, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.723941 1 F s 17 0.723941 2 F s @@ -498,9 +477,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.594161 1 F pz 23 -0.594161 2 F pz 6 -0.543932 1 F pz 20 0.543932 2 F pz 1 -0.257470 1 F s 15 -0.257470 2 F s - + Vector 17 Occ=0.000000D+00 E= 1.822006D+00 - MO Center= -1.1D-16, -7.2D-17, 2.1D-14, r^2= 7.1D-01 + MO Center= -2.6D-16, -2.0D-16, -2.2D-15, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.887075 1 F s 16 0.887075 2 F s @@ -508,9 +487,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.458011 1 F pz 20 0.458011 2 F pz 9 0.381400 1 F pz 23 -0.381400 2 F pz 1 0.349716 1 F s 15 0.349716 2 F s - + Vector 18 Occ=0.000000D+00 E= 2.318984D+00 - MO Center= -7.2D-17, -5.8D-17, -2.5D-14, r^2= 1.1D+00 + MO Center= -2.4D-17, -7.7D-18, 5.6D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.839311 1 F s 17 -1.839311 2 F s @@ -518,13 +497,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.917433 1 F pz 23 -0.917433 2 F pz 1 -0.544665 1 F s 15 0.544665 2 F s 6 0.160614 1 F pz 20 0.160614 2 F pz - + Vector 19 Occ=0.000000D+00 E= 3.477191D+00 - MO Center= 7.7D-17, 8.6D-18, 5.5D-15, r^2= 8.1D-01 + MO Center= -7.5D-18, -1.7D-18, 6.8D-15, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.675222 1 F d 0 26 0.675222 2 F d 0 - + center of mass -------------- @@ -535,7 +514,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 67.625585016783 0.000000000000 0.000000000000 0.000000000000 67.625585016783 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -543,31 +522,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 F 9 9.00 2.00 0.94 1.03 3.18 1.84 0.01 2 F 9 9.00 2.00 0.94 1.03 3.18 1.84 0.01 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 18.000000 - + 0 0 0 0 -0.000000 0.000000 18.000000 + 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - + 2 2 0 0 -6.961654 0.000000 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 -6.961654 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -6.495530 0.000000 32.035870 - - Parallel integral file used 16 records with 0 large values + + Parallel integral file used 3 records with 0 large values NWChem Extensible Many-Electron Theory Module --------------------------------------------- - + ====================================================== This portion of the program was automatically generated by a Tensor Contraction Engine (TCE). @@ -577,13 +556,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 TCE is a product of Battelle and PNNL. Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). ====================================================== - + tce_ipccsd_f2 - - + + General Information ------------------- - Number of processors : 16 + Number of processors : 3 Wavefunction type : Restricted Hartree-Fock No. of electrons : 18 Alpha electrons : 9 @@ -601,7 +580,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Use of symmetry is : off Symmetry adaption is : off Schwarz screening : 0.10D-09 - + Correlation Information ----------------------- Calculation type : Coupled-cluster singles & doubles @@ -621,28 +600,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry restriction : off Dipole & oscillator str : off I/O scheme : Global Array Library - L-threshold : 0.10D-06 - EOM-threshold : 0.10D-06 + L-threshold : 0.10D-06 + EOM-threshold : 0.10D-06 no EOMCCSD initial starts read in TCE RESTART OPTIONS - READ_INT: F - WRITE_INT: F - READ_TA: F - WRITE_TA: F - READ_XA: F - WRITE_XA: F - READ_IN3: F - WRITE_IN3: F - SLICE: F - XMEM: 140737488341824 - D4D5: F - + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F + Memory Information ------------------ - Available GA space size is 1048575216 doubles + Available GA space size is 196607216 doubles Available MA space size is 157284692 doubles - - Maximum block size 36 doubles + + Maximum block size 32 doubles tile_dim = 19 @@ -660,99 +638,92 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 3.081D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - Integral file = ./tce_ipccsd_f2.aoints.00 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 48151223 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = ./tce_ipccsd_f2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 42413 + No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - + Fock matrix recomputed 1-e file size = 676 - 1-e file name = ./tce_ipccsd_f2.f1 - Cpu & wall time / sec 0.2 1.9 - + 1-e file name = ./tce_ipccsd_f2.f1 + Cpu & wall time / sec 0.0 0.1 + tce_ao2e: fast2e=1 half-transformed integrals in memory - + 2-e (intermediate) file size = 1381408 2-e (intermediate) file name = ./tce_ipccsd_f2.v2i - Cpu & wall time / sec 0.1 0.1 - + Cpu & wall time / sec 0.2 0.4 + tce_mo2e: fast2e=1 2-e integrals stored in memory - + 2-e file size = 751825 - 2-e file name = ./tce_ipccsd_f2.v2 - Cpu & wall time / sec 0.0 0.0 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F - T1-number-of-tasks 1 - + 2-e file name = ./tce_ipccsd_f2.v2 + Cpu & wall time / sec 0.0 0.1 + T1-number-of-tasks 1 + t1 file size = 133 - t1 file name = ./tce_ipccsd_f2.t1 + t1 file name = ./tce_ipccsd_f2.t1 t1 file handle = -999 - T2-number-of-boxes 2 - + T2-number-of-boxes 2 + t2 file size = 35378 - t2 file name = ./tce_ipccsd_f2.t2 + t2 file name = ./tce_ipccsd_f2.t2 t2 file handle = -996 -CCSD iterations - --------------------------------------------------------- - Iter Residuum Correlation Cpu Wall - --------------------------------------------------------- -NEW TASK SCHEDULING -CCSD_T1_NTS --- OK -CCSD_T2_NTS --- OK - 1 0.1703541754138 -0.3939433686073 0.0 0.0 - 2 0.0469817497123 -0.3926753885084 0.0 0.0 - 3 0.0186955315330 -0.4004922181420 0.0 0.0 - 4 0.0089821612375 -0.4013832771643 0.0 0.0 - 5 0.0046067593996 -0.4022228723317 0.0 0.0 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0015583069428 -0.4027120234563 0.0 0.0 - 7 0.0010296082060 -0.4027696551100 0.0 0.0 - 8 0.0007212005366 -0.4027750110449 0.0 0.0 - 9 0.0005143983369 -0.4027769459383 0.0 0.0 - 10 0.0003675170948 -0.4027802671113 0.0 0.0 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000226731816 -0.4027890880999 0.0 0.0 - 12 0.0000095215543 -0.4027877162161 0.0 0.0 - 13 0.0000046112748 -0.4027882400282 0.0 0.0 - 14 0.0000024473860 -0.4027881928269 0.0 0.0 - 15 0.0000013539915 -0.4027882062416 0.0 0.0 - MICROCYCLE DIIS UPDATE: 15 5 - 16 0.0000003377790 -0.4027881926615 0.0 0.0 - 17 0.0000002174648 -0.4027881893813 0.0 0.0 - 18 0.0000001481297 -0.4027881945008 0.0 0.0 - 19 0.0000001052287 -0.4027881940210 0.0 0.0 - 20 0.0000000749117 -0.4027881950019 0.0 0.0 + + CCSD iterations + ----------------------------------------------------------------- + Iter Residuum Correlation Cpu Wall V2*C2 + ----------------------------------------------------------------- + 1 0.1703541754138 -0.3939433686074 1.4 3.3 0.0 + 2 0.0469817497123 -0.3926753885086 1.4 3.2 0.0 + 3 0.0186955315330 -0.4004922181422 0.9 2.4 0.0 + 4 0.0089821612376 -0.4013832771646 0.9 2.8 0.0 + 5 0.0046067593996 -0.4022228723319 0.6 1.9 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0015583069428 -0.4027120234565 1.3 3.1 0.0 + 7 0.0010296082060 -0.4027696551102 0.9 2.4 0.0 + 8 0.0007212005366 -0.4027750110451 1.6 3.9 0.1 + 9 0.0005143983369 -0.4027769459386 2.1 4.6 0.1 + 10 0.0003675170947 -0.4027802671115 3.1 6.0 0.1 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000226731816 -0.4027890881001 1.5 3.4 0.1 + 12 0.0000095215543 -0.4027877162163 2.4 5.1 0.0 + 13 0.0000046112748 -0.4027882400284 1.5 3.9 0.1 + 14 0.0000024473860 -0.4027881928271 1.2 2.8 0.0 + 15 0.0000013539915 -0.4027882062418 2.5 5.9 0.0 + MICROCYCLE DIIS UPDATE: 15 5 + 16 0.0000003377790 -0.4027881926617 3.4 6.8 0.0 + 17 0.0000002174648 -0.4027881893815 1.9 4.2 0.1 + 18 0.0000001481297 -0.4027881945010 0.8 2.0 0.0 + 19 0.0000001052287 -0.4027881940212 2.4 5.1 0.1 + 20 0.0000000749117 -0.4027881950021 1.4 3.1 0.1 ----------------------------------------------------------------- Iterations converged - CCSD correlation energy / hartree = -0.402788195001882 - CCSD total energy / hartree = -199.088458570752806 + CCSD correlation energy / hartree = -0.402788195002103 + CCSD total energy / hartree = -199.088458570765312 Singles contributions Doubles contributions 10a (alpha) 10a (beta ) --- 7a (alpha) 7a (beta ) -0.1856935044 - + IPCCSD calculation - + Ground-state symmetry is a - + ========================================= Excited-state calculation ( a symmetry) ========================================= Dim. of EOMCC iter. space 500 - + x1 file size = 7 - + x2 file size = 1862 EOMCCSD SOLVER TYPE 1 @@ -765,59 +736,64 @@ CCSD_T2_NTS --- OK -------------------------------------------------------------- Iteration 1 using 2 trial vectors - 0.6672841420592 0.7199115305060 19.58980 0.1 0.1 + 0.6672841420594 0.7199115305086 19.58980 1.5 3.2 Iteration 2 using 3 trial vectors - 0.0912121312900 0.5611252024723 15.26900 0.0 0.0 + 0.0912121312899 0.5611252024747 15.26900 0.5 1.2 Iteration 3 using 4 trial vectors - 0.0216655390841 0.5554934727587 15.11575 0.0 0.0 + 0.0216655390842 0.5554934727611 15.11575 0.9 1.8 Iteration 4 using 5 trial vectors - 0.0070510173409 0.5549733866762 15.10160 0.0 0.0 + 0.0070510173410 0.5549733866786 15.10160 0.3 1.1 Iteration 5 using 6 trial vectors - 0.0022285557717 0.5549282612650 15.10037 0.0 0.0 + 0.0022285557718 0.5549282612674 15.10037 0.8 1.5 Iteration 6 using 7 trial vectors - 0.0005553344462 0.5548873710039 15.09926 0.0 0.0 + 0.0005553344462 0.5548873710063 15.09926 0.6 1.2 Iteration 7 using 8 trial vectors - 0.0001197113703 0.5548805673526 15.09907 0.0 0.0 + 0.0001197113703 0.5548805673550 15.09907 1.8 4.0 Iteration 8 using 9 trial vectors - 0.0000190559104 0.5548804895181 15.09907 0.0 0.0 + 0.0000190559104 0.5548804895205 15.09907 1.5 3.0 Iteration 9 using 10 trial vectors - 0.0000031737488 0.5548804951796 15.09907 0.0 0.0 + 0.0000031737488 0.5548804951819 15.09907 1.2 2.3 Iteration 10 using 11 trial vectors - 0.0000005048535 0.5548805139571 15.09907 0.0 0.0 + 0.0000005048535 0.5548805139595 15.09907 0.6 1.4 Iteration 11 using 12 trial vectors - 0.0000000956882 0.5548805187089 15.09907 0.0 0.0 + 0.0000000956882 0.5548805187113 15.09907 1.1 2.0 -------------------------------------------------------------- Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.554880518711318 + / eV = 15.099073582827138 largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 9a (alpha) 0.9550249799 + 9a (alpha) 0.9546001246 Doubles contributions - 10a (alpha) --- 5a (alpha) 7a (alpha) -0.1031875019 - 10a (alpha) --- 7a (alpha) 5a (alpha) 0.1031875019 - 10a (beta ) --- 5a (alpha) 7a (beta ) -0.1407961991 + 10a (alpha) --- 6a (alpha) 7a (alpha) -0.1099399166 + 10a (alpha) --- 7a (alpha) 6a (alpha) 0.1099399166 + 10a (beta ) --- 6a (alpha) 7a (beta ) -0.1500096629 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 3 records with 0 large values + + + Task times cpu: 46.0s wall: 102.6s - Task times cpu: 1.6s wall: 5.2s - - NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -828,12 +804,12 @@ CCSD_T2_NTS --- OK ------------------------------ create destroy get put acc scatter gather read&inc -calls: 3079 3079 5934 2839 2978 0 0 5106 -number of processes/call 7.07e+00 2.22e+00 5.37e+00 0.00e+00 0.00e+00 -bytes total: 2.47e+08 2.22e+07 4.42e+07 0.00e+00 0.00e+00 4.08e+04 -bytes remote: 1.79e+08 1.99e+07 3.73e+07 0.00e+00 0.00e+00 1.05e+04 -Max memory consumed for GA by this process: 1068544 bytes - +calls: 4259 4259 1.07e+04 4585 4431 0 0 7514 +number of processes/call 1.61e+00 1.11e+00 1.69e+00 0.00e+00 0.00e+00 +bytes total: 5.38e+08 3.15e+07 1.29e+08 0.00e+00 0.00e+00 6.01e+04 +bytes remote: 1.85e+08 1.58e+07 4.85e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 5696720 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -842,18 +818,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 17 36 + maximum number of blocks 17 30 current total bytes 0 0 maximum total bytes 1060896 22509608 maximum total K-bytes 1061 22510 maximum total M-bytes 2 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 @@ -861,24 +837,26 @@ 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 - ---------------------- + + 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, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, - 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. S mith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + 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, + 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. 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. 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, + 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. Wong, Z. Zhang. + A. T. Wong, Z. Zhang. - Total times cpu: 1.6s wall: 5.6s + Total times cpu: 46.1s wall: 102.8s