diff --git a/QA/tests/gw_openshell/gw_openshell.out b/QA/tests/gw_openshell/gw_openshell.out index 406ffc5cad..f6a9ba5b6e 100644 --- a/QA/tests/gw_openshell/gw_openshell.out +++ b/QA/tests/gw_openshell/gw_openshell.out @@ -1,4 +1,4 @@ - argument 1 = /people/meji656/calculations/bse/QA/gw_openshell.nw + argument 1 = /data/edo/nwchem/nwchem_bse-pull//QA/tests/gw_openshell/gw_openshell.nw NWChem w/ OpenMP: maximum threads = 1 @@ -86,21 +86,21 @@ task dft gw Job information --------------- - hostname = dc006 - program = /qfs/people/meji656/software/nwchem.bse/bin/LINUX64/nwchem - date = Thu Oct 16 10:35:25 2025 + hostname = mica + program = /data/edo/nwchem/nwchem_bse-pull//bin/LINUX64/nwchem + date = Thu Oct 16 12:25:05 2025 - compiled = Thu_Oct_16_10:07:15_2025 - source = /qfs/people/meji656/software/nwchem.bse + compiled = Thu_Oct_16_12:11:32_2025 + source = /data/edo/nwchem/nwchem_bse-pull/ nwchem branch = 7.3.0 - nwchem revision = v7.2.0-beta1-1624-g0dc011d0a0 + nwchem revision = v7.2.0-beta1-1593-g3a8d752956 ga revision = 5.9.2 - use scalapack = F - input = /people/meji656/calculations/bse/QA/gw_openshell.nw + use scalapack = T + input = /data/edo/nwchem/nwchem_bse-pull//QA/tests/gw_openshell/gw_openshell.nw prefix = gw_openshell. data base = ./gw_openshell.db status = startup - nproc = 7 + nproc = 1 time left = -1s @@ -108,10 +108,10 @@ task dft gw Memory information ------------------ - heap = 65535998 doubles = 500.0 Mbytes - stack = 65535995 doubles = 500.0 Mbytes + heap = 65535996 doubles = 500.0 Mbytes + stack = 65536001 doubles = 500.0 Mbytes global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack) - total = 262143993 doubles = 2000.0 Mbytes + total = 262143997 doubles = 2000.0 Mbytes verify = yes hardfail = no @@ -640,64 +640,64 @@ task dft gw HOMO = -0.154097 LUMO = 0.070838 - Time after variat. SCF: 0.5 + Time after variat. SCF: 0.7 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 529984. This is reduced with Schwarz screening to: 367500. - Incore requires a per proc buffer size of: 57037. + Incore requires a per proc buffer size of: 327517. Minimum dble words available (all nodes) is: 131065476 - This is reduced (for later use) to: 130826784 - proc 0 Suggested buffer size is: 57037 - Max Suggested buffer size is: 57037 + This is reduced (for later use) to: 130794336 + proc 0 Suggested buffer size is: 327517 + Max Suggested buffer size is: 327517 no. integral batches is: 1000 Incore memory use for 3-center 2e- integrals is turned off. - Time prior to 1st pass: 0.5 + Time prior to 1st pass: 0.7 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 65.53 65530110 - Stack Space remaining (MW): 65.54 65535316 + Heap Space remaining (MW): 65.53 65530108 + Stack Space remaining (MW): 65.54 65535324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -168.9657539772 -2.32D+02 1.39D-02 1.93D-01 0.6 + d= 0,ls=0.0,diis 1 -168.9657539780 -2.32D+02 1.39D-02 1.93D-01 1.6 1.31D-02 1.92D-01 - d= 0,ls=0.0,diis 2 -168.6178260793 3.48D-01 1.00D-02 1.13D+00 0.8 + d= 0,ls=0.0,diis 2 -168.6178261291 3.48D-01 1.00D-02 1.13D+00 2.5 9.06D-03 1.06D+00 - d= 0,ls=0.0,diis 3 -169.0613313228 -4.44D-01 1.36D-03 7.44D-03 0.9 + d= 0,ls=0.0,diis 3 -169.0613313213 -4.44D-01 1.36D-03 7.44D-03 3.5 1.32D-03 8.46D-03 - d= 0,ls=0.0,diis 4 -169.0630054773 -1.67D-03 9.29D-04 4.19D-03 1.1 + d= 0,ls=0.0,diis 4 -169.0630054782 -1.67D-03 9.29D-04 4.19D-03 4.5 5.76D-04 3.46D-03 - d= 0,ls=0.0,diis 5 -169.0646959497 -1.69D-03 1.55D-04 1.38D-04 1.2 + d= 0,ls=0.0,diis 5 -169.0646959497 -1.69D-03 1.55D-04 1.38D-04 5.5 1.31D-04 1.63D-04 Resetting Diis - d= 0,ls=0.0,diis 6 -169.0647672024 -7.13D-05 4.96D-05 7.61D-06 1.4 + d= 0,ls=0.0,diis 6 -169.0647672024 -7.13D-05 4.96D-05 7.61D-06 6.5 5.91D-05 7.90D-06 - d= 0,ls=0.0,diis 7 -169.0647730165 -5.81D-06 5.03D-05 2.16D-06 1.6 + d= 0,ls=0.0,diis 7 -169.0647730165 -5.81D-06 5.03D-05 2.16D-06 7.5 1.81D-05 8.25D-07 - d= 0,ls=0.0,diis 8 -169.0647729684 4.81D-08 1.78D-05 2.36D-06 1.7 + d= 0,ls=0.0,diis 8 -169.0647729683 4.81D-08 1.78D-05 2.36D-06 8.4 2.14D-05 3.64D-06 - d= 0,ls=0.0,diis 9 -169.0647741451 -1.18D-06 9.22D-06 5.57D-07 1.9 + d= 0,ls=0.0,diis 9 -169.0647741451 -1.18D-06 9.22D-06 5.57D-07 9.4 4.55D-06 2.30D-07 - d= 0,ls=0.0,diis 10 -169.0647743526 -2.08D-07 9.00D-06 4.08D-08 2.0 + d= 0,ls=0.0,diis 10 -169.0647743526 -2.08D-07 9.00D-06 4.08D-08 10.4 8.19D-06 2.42D-08 - d= 0,ls=0.0,diis 11 -169.0647744288 -7.62D-08 2.13D-06 7.37D-09 2.2 + d= 0,ls=0.0,diis 11 -169.0647744288 -7.62D-08 2.13D-06 7.37D-09 11.4 1.35D-06 1.44D-09 - d= 0,ls=0.0,diis 12 -169.0647744339 -5.12D-09 7.95D-07 7.61D-10 2.4 + d= 0,ls=0.0,diis 12 -169.0647744339 -5.12D-09 7.95D-07 7.61D-10 12.4 6.20D-07 8.83D-10 - Total DFT energy = -169.064774433940 - One electron energy = -355.358774131041 - Coulomb energy = 144.394070494508 - Exchange-Corr. energy = -21.408449296065 + Total DFT energy = -169.064774433938 + One electron energy = -355.358774140560 + Coulomb energy = 144.394070505297 + Exchange-Corr. energy = -21.408449297333 Nuclear repulsion energy = 63.308378498658 - Numeric. integr. density = 22.999999950860 + Numeric. integr. density = 22.999999950854 - Total iterative time = 1.9s + Total iterative time = 11.7s @@ -781,24 +781,20 @@ task dft gw Available heap per process is 500.0 MBs Peak memory in Initialization - Peak GA per process is 0.4 MBs + Peak GA per process is 2.7 MBs Peak stack per process is 0.0 MBs - Peak heap per process is 0.7 MBs + Peak heap per process is 2.9 MBs Memory not in MA per process 0.0 MBs Peak memory in CDGW Calculation - Peak GA per process is 0.5 MBs + Peak GA per process is 3.4 MBs Peak stack per process is 0.6 MBs - Peak heap per process is 0.7 MBs + Peak heap per process is 1.9 MBs Memory not in MA per process 0.0 MBs Computing 2-center integrals Computing Inverse Cholesky factor Computing 3-center integrals - Transform ERIs - Distribute ERIs - Read inverse - Orthogonalize ERIs Computing Vxc Computing Sigma_x Computing W(iw) on the imaginary grid @@ -807,45 +803,48 @@ task dft gw Alpha Orbitals State Energy (eV) Error (eV) ----------------------------------- -@GW 8 -14.686 0.011 +@GW 8 -14.622 0.000 @GW 9 -13.641 0.004 -@GW 10 -12.639 0.005 +@GW 10 -12.648 0.005 @GW 11 -10.354 0.002 -@GW 12 -8.452 0.002 +@GW 12 -8.453 0.002 @GW 13 3.960 0.003 @GW 14 3.965 0.005 @GW 15 5.443 0.002 -@GW 16 10.121 0.004 -@GW 17 12.171 0.004 +@GW 16 10.094 0.004 +@GW 17 12.237 0.004 Beta Orbitals State Energy (eV) Error (eV) ----------------------------------- -@GW 7 -17.771 0.002 -@GW 8 -14.839 0.005 -@GW 9 -13.398 0.002 -@GW 10 -11.673 0.002 +@GW 7 -17.756 0.002 +@GW 8 -14.841 0.005 +@GW 9 -13.401 0.002 +@GW 10 -11.674 0.002 @GW 11 -10.239 0.002 @GW 12 1.142 0.002 -@GW 13 4.403 0.002 -@GW 14 4.180 0.005 -@GW 15 5.570 0.002 -@GW 16 10.106 0.003 +@GW 13 4.416 0.002 +@GW 14 4.181 0.005 +@GW 15 5.574 0.003 +@GW 16 10.343 0.017 * + + * Result did not converge + GW Timing Statistics ------------------------ - Init. : 0.1s - ERIs : 0.0s + Init. : 0.0s + ERIs : 0.1s Distr.: 0.0s - Vxc : 0.1s + Vxc : 0.8s Vmo : 0.0s - iW : 0.2s + iW : 0.5s I_n : 0.0s - R_n : 0.1s - GW total: 0.5s + R_n : 0.3s + GW total: 1.8s - Task times cpu: 2.6s wall: 2.6s + Task times cpu: 13.8s wall: 13.8s NWChem Input Module @@ -865,11 +864,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 28 62 + maximum number of blocks 28 57 current total bytes 0 0 - maximum total bytes 20744656 30269048 - maximum total K-bytes 20745 30270 - maximum total M-bytes 21 31 + maximum total bytes 23306336 30269032 + maximum total K-bytes 23307 30270 + maximum total M-bytes 24 31 CITATION @@ -909,13 +908,13 @@ MA usage statistics: N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, - A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, - V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, - J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, A. Woods, W. Ma, + M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, + M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, @@ -926,4 +925,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 2.9s wall: 2.9s + Total times cpu: 14.2s wall: 14.2s