diff --git a/src/subs/findBlock.f90 b/src/subs/findBlock.f90 index e919d92f1..ded73fec5 100644 --- a/src/subs/findBlock.f90 +++ b/src/subs/findBlock.f90 @@ -36,7 +36,7 @@ function check_char(line,ini,ifi) check_char=0 do i=ini,ifi - if (line(i:i).ne.' ') check_char=check_char+1 + if (line(i:i).ne.' ' .and. line(i:i).ne.char(9)) check_char=check_char+1 enddo return @@ -54,4 +54,4 @@ function is_blank(line,ini,ifi) return -end function is_blank \ No newline at end of file +end function is_blank diff --git a/test/saved/grad_naip_meoh_libxc_pbeh_def2svp.out b/test/saved/grad_naip_meoh_libxc_pbeh_def2svp.out index bac31503d..3689246ed 100644 --- a/test/saved/grad_naip_meoh_libxc_pbeh_def2svp.out +++ b/test/saved/grad_naip_meoh_libxc_pbeh_def2svp.out @@ -1,58 +1,57 @@ - ********************************************************************************************************* - ** ** - ** 888888888888 ** - ** 8888888888888888 ** - ** 888888888888888888 ** - ** 888888888888888888 ** - ** 888888888888888 ** - ** 88888888888888888888 88888 8888: ** - ** 8888888888888888888888Z 88888 8888: ** - ** 888888888888888888888888? 88888 8888: ** - ** 8888888888888 8888888 888888 8888: ** - ** 88888888888 888888 8888: 88888 88888 888888888I 8888: 888888 ** - ** 8888888888 88888: 8888: 88888 88888 $888888888888 8888: 888888 ** - ** I8Z 88888 88888 8888: 88888 88888 .888888 8888 8888: 888888 ** - ** .8Z 88888 88888 8888: 88888 88888 $88888 8888:88888 ** - ** 8I 88888 .=88. .88888 8888: 88888 88888 88888 8888888888 ** - ** :8 88888 888888$8888$ 8888: 88888 88888 8888O 88888888888 ** - ** ,7 +88888. 8888888888. 8888: 88888 88888 888888 88888O888888 ** - ** $888888:. .8888888 88888....888888 88888 888888 8888 8888: 888888 ** - ** I8888888888888888888 888888888888888 88888 O888888888888O 8888: 888888 ** - ** O888888888888888888 88888888888888 88888 88888888888$ 8888: 888888 ** - ** 8888888Z 888 .8888I 88888 88888 8888888 8888: 888888 ** - ** ** - ** ** - ** Copyright (c) 2022 ** - ** Regents of the University of California San Diego ** - ** & Michigan State University ** - ** All Rights Reserved. ** - ** ** - ** This software is subject to the terms of the Mozilla Public License, v. 2.0. ** - ** ** - ********************************************************************************************************* - - Cite this work as: - Manathunga, M.; Shajan, A.; Giese, T. J.; Cruzeiro, V.W.D.; Smith, J.; Miao, Y.; He, X.; Ayers, K.; - Brothers, E.; Goetz, A.W.; Merz, K.M. QUICK-22.03 - University of California San Diego, CA and Michigan State University, East Lansing, MI, 2022 - - If you have any comments or queries, please send us an email for technical support: - quick.merzlab@gmail.com - -| TASK STARTS ON: Fri Jul 22 11:23:53 2022 +| ********************************************************************************************************* +| ** ** +| ** 888888888888 ** +| ** 8888888888888888 ** +| ** 888888888888888888 ** +| ** 888888888888888888 ** +| ** 888888888888888 ** +| ** 88888888888888888888 88888 8888: ** +| ** 8888888888888888888888Z 88888 8888: ** +| ** 888888888888888888888888? 88888 8888: ** +| ** 8888888888888 8888888 888888 8888: ** +| ** 88888888888 888888 8888: 88888 88888 888888888I 8888: 888888 ** +| ** 8888888888 88888: 8888: 88888 88888 $888888888888 8888: 888888 ** +| ** I8Z 88888 88888 8888: 88888 88888 .888888 8888 8888: 888888 ** +| ** .8Z 88888 88888 8888: 88888 88888 $88888 8888:88888 ** +| ** 8I 88888 .=88. .88888 8888: 88888 88888 88888 8888888888 ** +| ** :8 88888 888888$8888$ 8888: 88888 88888 8888O 88888888888 ** +| ** ,7 +88888. 8888888888. 8888: 88888 88888 888888 88888O888888 ** +| ** $888888:. .8888888 88888....888888 88888 888888 8888 8888: 888888 ** +| ** I8888888888888888888 888888888888888 88888 O888888888888O 8888: 888888 ** +| ** O888888888888888888 88888888888888 88888 88888888888$ 8888: 888888 ** +| ** 8888888Z 888 .8888I 88888 88888 8888888 8888: 888888 ** +| ** ** +| ** ** +| ** Copyright (c) 2024 ** +| ** Regents of the University of California San Diego ** +| ** & Michigan State University ** +| ** All Rights Reserved. ** +| ** ** +| ** This software is subject to the terms of the Mozilla Public License, v. 2.0. ** +| ** ** +| ********************************************************************************************************* +| +| Cite this work as: +| Manathunga, M.; Shajan, A.; Smith, J.; Miao, Y.; He, X.; Ayers, K.; Brothers, E.; Goetz, A.W.; Merz, K.M. +| QUICK-24.03 University of California San Diego, CA and Michigan State University, East Lansing, MI, 2024 +| +| If you have any comments or queries, please reach out to us on GitHub issues or discussion sections: +| https://github.com/merzlab/QUICK. +| +| TASK STARTS ON: Wed Mar 5 00:13:21 2025 | INPUT FILE : grad_naip_meoh_libxc_pbeh_def2svp.in | OUTPUT FILE: grad_naip_meoh_libxc_pbeh_def2svp.out | DATA FILE : grad_naip_meoh_libxc_pbeh_def2svp.dat -| BASIS SET PATH: /home/madu/test-output-update/basis +| BASIS SET PATH: /scratch/vtripathy/QUICK/install_cuda/basis |------------ GPU INFORMATION --------------- -| CUDA ENABLED DEVICE : 3 +| CUDA ENABLED DEVICE : 1 | CUDA DEVICE IN USE : 0 -| CUDA DEVICE NAME : NVIDIA TITAN V -| CUDA DEVICE PM : 80 -| CUDA DEVICE CORE FREQ(GHZ) : 1.46 -| CUDA DEVICE MEMORY SIZE (MB): 12066 -| SUPPORTING CUDA VERSION : 7.0 +| CUDA DEVICE NAME : NVIDIA GeForce RTX 2080 +| CUDA DEVICE PM : 46 +| CUDA DEVICE CORE FREQ(GHZ) : 1.71 +| CUDA DEVICE MEMORY SIZE (MB): 7788 +| SUPPORTING CUDA VERSION : 7.5 |-------------------------------------------- @ Read Job And Atom @@ -80,10 +79,10 @@ BASIS SET PRIME = 0.100E-09 MATRIX ELEMENTS = 0.100E-09 BASIS FUNCTION = 0.100E-05 - GRADIENT CUTOFF = 0.100E-08 + GRADIENT CUTOFF = 0.100E-06 DENSITY MATRIX MAXIMUM RMS FOR CONVERGENCE = 0.100E-05 BASIS SET = DEF2-SVP, TYPE = CARTESIAN -| BASIS FILE = /home/madu/test-output-update/basis/DEF2-SVP.BAS +| BASIS FILE = /scratch/vtripathy/QUICK/install_cuda/basis/DEF2-SVP.BAS @ Finish reading job @@ -113,7 +112,7 @@ TOTAL MOLECULAR CHARGE = 1 MULTIPLICITY = 1 TOTAL ATOM NUMBER = 39 NUMBER OF ATOM TYPES = 4 NUMBER OF HYDROGEN ATOM = 20 NUMBER OF NON-HYDROGEN ATOM = 19 - NUMBER OF EXTERNAL POINT CHARGES = 193 + NUMBER OF EXTERNAL POINT CHARGES = 192 NUMBER OF ELECTRONS = 138 -- INPUT GEOMETRY -- : @@ -350,7 +349,6 @@ 40.1572 28.1079 30.7321 0.0400 39.3470 27.7175 28.8017 -0.6830 39.6882 27.4101 27.9500 0.4180 - 0.0000 0.0000 0.0000 0.0000 ============== BASIS INFOS ============== BASIS FUNCTIONS = 385 @@ -379,27 +377,27 @@ | ------------------------------------------------------------------------------------------------------------------------ | NCYC ENERGY DELTA_E SCF_TIME DII_CYC DII_TIME O_TIME DIAG_TIME MAX_ERR RMS_CHG MAX_CHG | ------------------------------------------------------------------------------------------------------------------------ -| 1 -829.874212590 ------ 0.862 1 0.02 0.84 0.01 0.2335E+01 0.1978E-01 0.5761E+00 -| 2 -824.858076298 -.501614E+01 1.135 2 0.02 1.11 0.01 0.1791E+00 0.8160E-02 0.2707E+00 -| 3 -824.650120807 -.207955E+00 1.099 3 0.02 1.07 0.01 0.2471E+00 0.6211E-02 0.3215E+00 -| 4 -825.136569174 0.486448E+00 1.085 4 0.03 1.06 0.01 0.1156E+00 0.2194E-02 0.1346E+00 -| 5 -825.217665577 0.810964E-01 1.034 5 0.03 1.01 0.01 0.3137E-01 0.5803E-03 0.3440E-01 -| 6 -825.220695596 0.303002E-02 0.974 6 0.03 0.95 0.01 0.1949E-01 0.2885E-03 0.1988E-01 -| 7 -825.222159877 0.146428E-02 0.942 7 0.03 0.92 0.01 0.3625E-02 0.9867E-04 0.4058E-02 -| 8 -825.222270819 0.110942E-03 0.895 8 0.03 0.87 0.01 0.1458E-02 0.3088E-04 0.1537E-02 -| 9 -825.222289728 0.189093E-04 0.846 9 0.03 0.81 0.01 0.4280E-03 0.7652E-05 0.3622E-03 -| 10 -825.222290398 0.670337E-06 0.775 10 0.03 0.74 0.01 0.2207E-03 0.3357E-05 0.2162E-03 -| 11 -825.222290624 0.225486E-06 0.753 1 0.03 0.72 0.01 0.4415E-04 0.8863E-06 0.4025E-04 +| 1 -829.874212582 ------ 3.634 1 0.03 3.60 0.02 0.2335E+01 0.1978E-01 0.5761E+00 +| 2 -824.858076279 -.501614E+01 3.985 2 0.03 3.95 0.02 0.1791E+00 0.8160E-02 0.2707E+00 +| 3 -824.650120941 -.207955E+00 3.960 3 0.03 3.93 0.02 0.2471E+00 0.6211E-02 0.3215E+00 +| 4 -825.136569190 0.486448E+00 3.940 4 0.03 3.91 0.02 0.1156E+00 0.2194E-02 0.1346E+00 +| 5 -825.217665553 0.810964E-01 3.912 5 0.03 3.88 0.02 0.3137E-01 0.5803E-03 0.3440E-01 +| 6 -825.220695571 0.303002E-02 3.854 6 0.04 3.81 0.02 0.1949E-01 0.2885E-03 0.1988E-01 +| 7 -825.222159851 0.146428E-02 3.852 7 0.03 3.82 0.02 0.3625E-02 0.9867E-04 0.4058E-02 +| 8 -825.222270792 0.110941E-03 3.721 8 0.03 3.69 0.02 0.1458E-02 0.3088E-04 0.1537E-02 +| 9 -825.222289701 0.189091E-04 3.711 9 0.04 3.67 0.02 0.4280E-03 0.7652E-05 0.3622E-03 +| 10 -825.222290371 0.669621E-06 3.708 10 0.04 3.67 0.02 0.2207E-03 0.3357E-05 0.2162E-03 +| 11 -825.222290596 0.224893E-06 3.557 1 0.04 3.52 0.02 0.4415E-04 0.8864E-06 0.4025E-04 | ------------------------------------------------------------------------------------------------------------------------ | REACH CONVERGENCE AFTER 11 CYCLES -| MAX ERROR = 0.441536E-04 RMS CHANGE = 0.886282E-06 MAX CHANGE = 0.402531E-04 +| MAX ERROR = 0.441538E-04 RMS CHANGE = 0.886390E-06 MAX CHANGE = 0.402503E-04 | ----------------------------------------------- - ALPHA ELECTRON DENSITY = 69.0001227106 - BETA ELECTRON DENSITY = 69.0001227106 - ELECTRONIC ENERGY = -2268.308513960 + ALPHA ELECTRON DENSITY = 69.0001227108 + BETA ELECTRON DENSITY = 69.0001227108 + ELECTRONIC ENERGY = -2268.308513932 CORE_CORE REPULSION = 1443.086223337 EXT CHARGE REPULSION = -6.116026257 - TOTAL ENERGY = -825.222290624 + TOTAL ENERGY = -825.222290596 @ End Energy calculation @@ -410,123 +408,123 @@ ---------------------------------------- COORDINATE XYZ GRADIENT ---------------------------------------- - 1X 29.1144813533 -0.0370979718 - 1Y 28.7409348648 0.0164011140 - 1Z 29.4616844098 0.0019005043 - 2X 28.2060872039 0.0048468830 - 2Y 29.7676606332 -0.0062566186 - 2Z 29.4674286002 -0.0027452737 - 3X 26.8187335080 -0.0120106277 - 3Y 29.6461602039 0.0038249596 - 3Z 29.4705905105 0.0008398947 - 4X 26.1744371088 0.0056327340 - 4Y 30.5041217794 -0.0113953404 - 4Z 29.4664471802 -0.0004882709 - 5X 26.3369919812 0.0159504269 - 5Y 28.3381663340 0.0020879019 - 5Z 29.4751682508 0.0001165246 - 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26Y 28.7134623827 0.0067954496 - 26Z 29.4411210382 0.0007027643 - 27X 31.8919775554 -0.0131966968 - 27Y 27.2142143282 -0.0126200683 - 27Z 29.4542851092 0.0002670536 - 28X 33.4228123023 0.0088368362 - 28Y 27.0774821677 -0.0198386700 - 28Z 29.4569771194 -0.0002823493 - 29X 31.4676009330 0.0065570779 - 29Y 26.7362275917 0.0063638258 - 29Z 28.5818207526 0.0096569446 - 30X 31.4658970729 0.0064427502 - 30Y 26.7484987326 0.0058839734 - 30Z 30.3325686963 -0.0096654122 - 31X 33.9077958193 -0.0265065457 - 31Y 28.4749095545 0.0155536798 - 31Z 29.4387198081 0.0000659003 - 32X 33.8157697623 -0.0056484742 - 32Y 26.5771543095 0.0082461978 - 32Z 28.5849687929 0.0104224490 - 33X 33.8170281124 -0.0060072598 - 33Y 26.5966117010 0.0082871072 - 33Z 30.3398203869 -0.0104589966 - 34X 32.9572969967 0.0367355503 - 34Y 29.3361451102 0.0109847064 - 34Z 29.4285440173 -0.0011892473 - 35X 33.1930202647 -0.0022240874 - 35Y 30.3807872600 -0.0147501476 - 35Z 29.4176047964 0.0001609209 - 36X 35.3448838291 0.0243409768 - 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193X 0.0000000000 0.0000000000 - 193Y 0.0000000000 0.0000000000 - 193Z 0.0000000000 0.0000000000 + 192Y 27.4101134331 0.0005172281 + 192Z 27.9500174444 0.0007307663 ---------------------------------------- @ End Gradient Calculation @@ -1172,23 +1167,23 @@ @ Output Timing Information ------------- TIMING --------------- -| INITIAL GUESS TIME = 3.739035000( 11.81%) -| DFT GRID OPERATIONS = 0.263718000( 0.83%) -| TOTAL SCF TIME = 10.522215000( 33.24%) -| TOTAL OP TIME = 10.221501000( 32.29%) -| TOTAL 1e TIME = 0.121115000( 0.38%) -| TOTAL 2e TIME = 6.560380000( 20.72%) -| TOTAL EXC TIME = 3.377173000( 10.67%) -| TOTAL DII TIME = 0.295245000( 0.93%) -| TOTAL DIAG TIME = 0.096438000( 0.30%) -| TOTAL GRADIENT TIME = 10.987297000( 34.70%) -| TOTAL 1e GRADIENT TIME = 0.951362000( 3.26%) -| TOTAL 2e GRADIENT TIME = 8.744434000(27.62%) -| TOTAL EXC GRADIENT TIME = 1.208193000( 3.82%) -| TOTAL TIME = 31.659137000 +| INITIAL GUESS TIME = 0.681725000( 1.15%) +| DFT GRID OPERATIONS = 1.033647000( 1.74%) +| TOTAL SCF TIME = 41.993275000( 70.75%) +| TOTAL OP TIME = 41.606253000( 70.10%) +| TOTAL 1e TIME = 0.160053000( 0.27%) +| TOTAL 2e TIME = 9.334654000( 15.73%) +| TOTAL EXC TIME = 31.930460000( 53.80%) +| TOTAL DII TIME = 0.384150000( 0.65%) +| TOTAL DIAG TIME = 0.194731000( 0.33%) +| TOTAL GRADIENT TIME = 14.957803000( 25.20%) +| TOTAL 1e GRADIENT TIME = 0.546744000( 1.19%) +| TOTAL 2e GRADIENT TIME = 9.610233000(16.19%) +| TOTAL EXC GRADIENT TIME = 4.639796000( 7.82%) +| TOTAL TIME = 59.352024000 ------------------------------------ -| Job cpu time: 0 days 0 hours 0 minutes 31.7 seconds. +| Job cpu time: 0 days 0 hours 0 minutes 59.4 seconds. @ Finish Output Timing Information -| Normal Termination. Task Finished on: Fri Jul 22 11:24:25 2022 +| Normal Termination. Task Finished on: Wed Mar 5 00:14:21 2025 diff --git a/test/saved/grad_naip_meoh_libxc_pbeh_sto3g.out b/test/saved/grad_naip_meoh_libxc_pbeh_sto3g.out index d4d8582d5..ac662bf50 100644 --- a/test/saved/grad_naip_meoh_libxc_pbeh_sto3g.out +++ b/test/saved/grad_naip_meoh_libxc_pbeh_sto3g.out @@ -1,49 +1,52 @@ - ********************************************************************************************************* - ** ** - ** 888888888888 ** - ** 8888888888888888 ** - ** 888888888888888888 ** - ** 888888888888888888 ** - ** 888888888888888 ** - ** 88888888888888888888 88888 8888: ** - ** 8888888888888888888888Z 88888 8888: ** - ** 888888888888888888888888? 88888 8888: ** - ** 8888888888888 8888888 888888 8888: ** - ** 88888888888 888888 8888: 88888 88888 888888888I 8888: 888888 ** - ** 8888888888 88888: 8888: 88888 88888 $888888888888 8888: 888888 ** - ** I8Z 88888 88888 8888: 88888 88888 .888888 8888 8888: 888888 ** - ** .8Z 88888 88888 8888: 88888 88888 $88888 8888:88888 ** - ** 8I 88888 .=88. .88888 8888: 88888 88888 88888 8888888888 ** - ** :8 88888 888888$8888$ 8888: 88888 88888 8888O 88888888888 ** - ** ,7 +88888. 8888888888. 8888: 88888 88888 888888 88888O888888 ** - ** $888888:. .8888888 88888....888888 88888 888888 8888 8888: 888888 ** - ** I8888888888888888888 888888888888888 88888 O888888888888O 8888: 888888 ** - ** O888888888888888888 88888888888888 88888 88888888888$ 8888: 888888 ** - ** 8888888Z 888 .8888I 88888 88888 8888888 8888: 888888 ** - ** ** - ** ** - ** Copyright (c) 2022 ** - ** Regents of the University of California San Diego ** - ** & Michigan State University ** - ** All Rights Reserved. ** - ** ** - ** This software is subject to the terms of the Mozilla Public License, v. 2.0. ** - ** ** - ********************************************************************************************************* - - Cite this work as: - Manathunga, M.; Shajan, A.; Giese, T. J.; Cruzeiro, V.W.D.; Smith, J.; Miao, Y.; He, X.; Ayers, K.; - Brothers, E.; Goetz, A.W.; Merz, K.M. QUICK-22.03 - University of California San Diego, CA and Michigan State University, East Lansing, MI, 2022 - - If you have any comments or queries, please send us an email for technical support: - quick.merzlab@gmail.com - -| TASK STARTS ON: Fri Jul 22 11:54:25 2022 +| ********************************************************************************************************* +| ** ** +| ** 888888888888 ** +| ** 8888888888888888 ** +| ** 888888888888888888 ** +| ** 888888888888888888 ** +| ** 888888888888888 ** +| ** 88888888888888888888 88888 8888: ** +| ** 8888888888888888888888Z 88888 8888: ** +| ** 888888888888888888888888? 88888 8888: ** +| ** 8888888888888 8888888 888888 8888: ** +| ** 88888888888 888888 8888: 88888 88888 888888888I 8888: 888888 ** +| ** 8888888888 88888: 8888: 88888 88888 $888888888888 8888: 888888 ** +| ** I8Z 88888 88888 8888: 88888 88888 .888888 8888 8888: 888888 ** +| ** .8Z 88888 88888 8888: 88888 88888 $88888 8888:88888 ** +| ** 8I 88888 .=88. .88888 8888: 88888 88888 88888 8888888888 ** +| ** :8 88888 888888$8888$ 8888: 88888 88888 8888O 88888888888 ** +| ** ,7 +88888. 8888888888. 8888: 88888 88888 888888 88888O888888 ** +| ** $888888:. .8888888 88888....888888 88888 888888 8888 8888: 888888 ** +| ** I8888888888888888888 888888888888888 88888 O888888888888O 8888: 888888 ** +| ** O888888888888888888 88888888888888 88888 88888888888$ 8888: 888888 ** +| ** 8888888Z 888 .8888I 88888 88888 8888888 8888: 888888 ** +| ** ** +| ** ** +| ** Copyright (c) 2024 ** +| ** Regents of the University of California San Diego ** +| ** & Michigan State University ** +| ** All Rights Reserved. ** +| ** ** +| ** This software is subject to the terms of the Mozilla Public License, v. 2.0. ** +| ** ** +| ********************************************************************************************************* +| +| Cite this work as: +| Manathunga, M.; Shajan, A.; Smith, J.; Miao, Y.; He, X.; Ayers, K.; Brothers, E.; Goetz, A.W.; Merz, K.M. +| QUICK-24.03 University of California San Diego, CA and Michigan State University, East Lansing, MI, 2024 +| +| If you have any comments or queries, please reach out to us on GitHub issues or discussion sections: +| https://github.com/merzlab/QUICK. +| +| TASK STARTS ON: Wed Mar 5 00:32:34 2025 | INPUT FILE : grad_naip_meoh_libxc_pbeh_sto3g.in | OUTPUT FILE: grad_naip_meoh_libxc_pbeh_sto3g.out | DATA FILE : grad_naip_meoh_libxc_pbeh_sto3g.dat -| BASIS SET PATH: /home/madu/test-output-update/basis +| BASIS SET PATH: /scratch/vtripathy/QUICK/install_cuda/basis + +| - MPI Enabled - +| TOTAL RANKS = 8 +| MASTER NAME = flamey @ Read Job And Atom @@ -70,10 +73,10 @@ BASIS SET PRIME = 0.100E-09 MATRIX ELEMENTS = 0.100E-09 BASIS FUNCTION = 0.100E-05 - GRADIENT CUTOFF = 0.100E-08 + GRADIENT CUTOFF = 0.100E-06 DENSITY MATRIX MAXIMUM RMS FOR CONVERGENCE = 0.100E-05 BASIS SET = STO-3G, TYPE = CARTESIAN -| BASIS FILE = /home/madu/test-output-update/basis/STO-3G.BAS +| BASIS FILE = /scratch/vtripathy/QUICK/install_cuda/basis/STO-3G.BAS @ Finish reading job @@ -103,7 +106,7 @@ TOTAL MOLECULAR CHARGE = 1 MULTIPLICITY = 1 TOTAL ATOM NUMBER = 39 NUMBER OF ATOM TYPES = 4 NUMBER OF HYDROGEN ATOM = 20 NUMBER OF NON-HYDROGEN ATOM = 19 - NUMBER OF EXTERNAL POINT CHARGES = 193 + NUMBER OF EXTERNAL POINT CHARGES = 192 NUMBER OF ELECTRONS = 138 -- INPUT GEOMETRY -- : @@ -340,7 +343,6 @@ 40.1572 28.1079 30.7321 0.0400 39.3470 27.7175 28.8017 -0.6830 39.6882 27.4101 27.9500 0.4180 - 0.0000 0.0000 0.0000 0.0000 ============== BASIS INFOS ============== BASIS FUNCTIONS = 115 @@ -369,21 +371,21 @@ | ------------------------------------------------------------------------------------------------------------------------ | NCYC ENERGY DELTA_E SCF_TIME DII_CYC DII_TIME O_TIME DIAG_TIME MAX_ERR RMS_CHG MAX_CHG | ------------------------------------------------------------------------------------------------------------------------ -| 1 -815.353741288 ------ 2.909 1 0.06 2.85 0.00 0.1560E+01 0.8397E-01 0.1309E+01 -| 2 -815.496790827 0.143050E+00 4.806 2 0.06 4.75 0.00 0.8215E-01 0.2579E-01 0.8436E+00 -| 3 -814.992512466 -.504278E+00 4.546 3 0.06 4.49 0.00 0.2819E+00 0.2284E-01 0.8259E+00 -| 4 -815.602818137 0.610306E+00 4.482 4 0.06 4.42 0.00 0.4836E-01 0.6042E-02 0.1188E+00 -| 5 -815.639199029 0.363809E-01 4.285 5 0.06 4.23 0.00 0.1774E-01 0.1440E-02 0.5146E-01 -| 6 -815.641235770 0.203674E-02 3.971 6 0.06 3.91 0.00 0.1232E-01 0.6012E-03 0.2726E-01 -| 7 -815.641710677 0.474906E-03 3.803 7 0.06 3.74 0.00 0.2979E-02 0.1329E-03 0.4087E-02 -| 8 -815.641749476 0.387993E-04 3.497 8 0.06 3.44 0.00 0.4674E-03 0.4909E-04 0.1308E-02 -| 9 -815.641752598 0.312225E-05 3.321 9 0.06 3.26 0.00 0.4221E-03 0.2008E-04 0.5447E-03 -| 10 -815.641753102 0.503893E-06 3.339 10 0.06 3.28 0.00 0.1801E-03 0.8134E-05 0.2736E-03 -| 11 -815.641753204 0.101390E-06 3.001 1 0.06 2.94 0.00 0.2126E-04 0.2204E-05 0.4117E-04 -| 12 -815.641753210 0.610953E-08 2.683 2 0.06 2.62 0.00 0.8256E-05 0.6858E-06 0.1558E-04 +| 1 -815.353741288 ------ 0.334 1 0.01 0.33 0.00 0.1560E+01 0.8397E-01 0.1309E+01 +| 2 -815.496790827 0.143050E+00 0.611 2 0.01 0.60 0.00 0.8215E-01 0.2579E-01 0.8436E+00 +| 3 -814.992512472 -.504278E+00 0.585 3 0.01 0.58 0.00 0.2819E+00 0.2284E-01 0.8259E+00 +| 4 -815.602818137 0.610306E+00 0.581 4 0.01 0.57 0.00 0.4836E-01 0.6042E-02 0.1188E+00 +| 5 -815.639199029 0.363809E-01 0.559 5 0.01 0.55 0.00 0.1774E-01 0.1440E-02 0.5146E-01 +| 6 -815.641235770 0.203674E-02 0.513 6 0.01 0.50 0.00 0.1232E-01 0.6012E-03 0.2726E-01 +| 7 -815.641710677 0.474906E-03 0.504 7 0.02 0.49 0.00 0.2979E-02 0.1329E-03 0.4087E-02 +| 8 -815.641749476 0.387992E-04 0.455 8 0.01 0.45 0.00 0.4674E-03 0.4909E-04 0.1308E-02 +| 9 -815.641752598 0.312226E-05 0.439 9 0.01 0.43 0.00 0.4221E-03 0.2008E-04 0.5447E-03 +| 10 -815.641753102 0.503891E-06 0.409 10 0.01 0.40 0.00 0.1801E-03 0.8134E-05 0.2736E-03 +| 11 -815.641753204 0.101389E-06 0.389 1 0.01 0.38 0.00 0.2126E-04 0.2204E-05 0.4117E-04 +| 12 -815.641753210 0.611135E-08 0.350 2 0.01 0.34 0.00 0.8256E-05 0.6858E-06 0.1558E-04 | ------------------------------------------------------------------------------------------------------------------------ | REACH CONVERGENCE AFTER 12 CYCLES -| MAX ERROR = 0.825609E-05 RMS CHANGE = 0.685794E-06 MAX CHANGE = 0.155803E-04 +| MAX ERROR = 0.825621E-05 RMS CHANGE = 0.685794E-06 MAX CHANGE = 0.155803E-04 | ----------------------------------------------- ALPHA ELECTRON DENSITY = 68.9998419158 BETA ELECTRON DENSITY = 68.9998419158 @@ -401,123 +403,123 @@ ---------------------------------------- COORDINATE XYZ GRADIENT ---------------------------------------- - 1X 29.1144813533 -0.0535559017 - 1Y 28.7409348648 0.0329621465 - 1Z 29.4616844098 0.0021742604 - 2X 28.2060872039 0.0207896188 - 2Y 29.7676606332 0.0101796670 - 2Z 29.4674286002 -0.0003829796 - 3X 26.8187335080 -0.0104581371 - 3Y 29.6461602039 -0.0053209690 - 3Z 29.4705905105 0.0005556134 - 4X 26.1744371088 0.0085087041 - 4Y 30.5041217794 -0.0133056511 - 4Z 29.4664471802 -0.0004346591 - 5X 26.3369919812 -0.0054507401 - 5Y 28.3381663340 -0.0252781211 - 5Z 29.4751682508 0.0005887178 - 6X 27.2330586796 -0.0282589557 - 6Y 27.2494179609 0.0082780197 - 6Z 29.4795361612 -0.0006620924 - 7X 26.8246133884 0.0070227085 - 7Y 26.2573880551 0.0176445395 - 7Z 29.4832986015 0.0004056968 - 8X 28.6063287245 0.0200493593 - 8Y 27.4426919456 0.0117454827 - 8Z 29.4734951507 0.0007768275 - 9X 25.0337375917 0.0100488499 - 9Y 28.0205879098 0.0636937738 - 9Z 29.4781794811 -0.0011765416 - 10X 24.0552172769 0.0024331629 - 10Y 29.0330056271 -0.0227845307 - 10Z 29.4510426390 -0.0000130327 - 11X 23.1026823242 0.0192210570 - 11Y 28.5283150585 0.0101109546 - 11Z 29.4501630789 0.0006191704 - 12X 24.1423053136 0.0006155236 - 12Y 29.6356501431 -0.0142994666 - 12Z 28.5556652506 0.0161241433 - 13X 24.1210713820 0.0006552221 - 13Y 29.6696535657 -0.0141926847 - 13Z 30.3248201857 -0.0148508984 - 14X 29.2530329239 -0.0135072426 - 14Y 26.5930885708 0.0198364626 - 14Z 29.4744921408 -0.0000032075 - 15X 28.8752363350 0.0937252743 - 15Y 30.8901047489 -0.1457930285 - 15Z 29.5127316237 0.0002664573 - 16X 30.4573656958 0.0243239428 - 16Y 29.3459600110 0.0233107085 - 16Z 29.4472063187 0.0002250899 - 17X 30.2442737996 -0.0378107185 - 17Y 30.8556181063 0.0309102985 - 17Z 29.4435660684 -0.0005905950 - 18X 30.7354097471 -0.0086003473 - 18Y 31.5715555509 -0.0044382983 - 18Z 30.6992478143 -0.0108202052 - 19X 30.3338629064 0.0035929397 - 19Y 31.0895706241 0.0056249372 - 19Z 31.5824823918 -0.0093035588 - 20X 30.4137022825 0.0054503480 - 20Y 32.6076365200 -0.0096767758 - 20Z 30.6967437841 0.0024797588 - 21X 31.8125952593 -0.0149880396 - 21Y 31.5589611100 0.0014765232 - 21Z 30.7548873386 -0.0012028024 - 22X 30.7027661146 -0.0050624210 - 22Y 31.5562084298 -0.0032598891 - 22Z 28.1619327906 0.0091032436 - 23X 30.2752686719 0.0048530557 - 23Y 31.0773982732 0.0061439855 - 23Z 27.2904529340 0.0094613154 - 24X 31.7802338569 -0.0123763619 - 24Y 31.5245069073 0.0018304628 - 24Z 28.0731078338 0.0007132922 - 25X 30.4016671716 0.0055335719 - 25Y 32.5979085793 -0.0102890765 - 25Z 28.1653510608 -0.0024905697 - 26X 31.6461099266 -0.0431465146 - 26Y 28.7134623827 0.0036261122 - 26Z 29.4411210382 0.0006906282 - 27X 31.8919775554 -0.0033169148 - 27Y 27.2142143282 -0.0040867331 - 27Z 29.4542851092 0.0001430350 - 28X 33.4228123023 0.0084781499 - 28Y 27.0774821677 0.0015631367 - 28Z 29.4569771194 -0.0001054947 - 29X 31.4676009330 0.0069012645 - 29Y 26.7362275917 0.0080439382 - 29Z 28.5818207526 0.0126785864 - 30X 31.4658970729 0.0068507956 - 30Y 26.7484987326 0.0074204858 - 30Z 30.3325686963 -0.0126864952 - 31X 33.9077958193 -0.0536961271 - 31Y 28.4749095545 0.0381186915 - 31Z 29.4387198081 -0.0000934469 - 32X 33.8157697623 -0.0073125974 - 32Y 26.5771543095 0.0117338276 - 32Z 28.5849687929 0.0167587569 - 33X 33.8170281124 -0.0076886109 - 33Y 26.5966117010 0.0116573559 - 33Z 30.3398203869 -0.0171694013 - 34X 32.9572969967 0.0802073996 - 34Y 29.3361451102 -0.0266301343 - 34Z 29.4285440173 -0.0007918412 - 35X 33.1930202647 -0.0039845184 - 35Y 30.3807872600 -0.0245031982 - 35Z 29.4176047964 0.0002739130 - 36X 35.3448838291 0.0016061258 - 36Y 28.7701769470 -0.0002156887 - 36Z 29.4417067183 0.0003049334 - 37X 35.7844869426 -0.0103410278 - 37Y 28.3288753733 0.0085912116 - 37Z 28.5600727310 0.0164101456 - 38X 35.7793787323 -0.0106819782 - 38Y 28.3339920137 0.0082715971 - 38Z 30.3289030260 -0.0169726154 - 39X 35.4898820501 -0.0024402292 - 39Y 29.8385505386 -0.0181965006 - 39Z 29.4413024283 -0.0011417329 + 1X 29.1144813533 -0.0535559862 + 1Y 28.7409348648 0.0329620628 + 1Z 29.4616844098 0.0021742685 + 2X 28.2060872039 0.0207897381 + 2Y 29.7676606332 0.0101788454 + 2Z 29.4674286002 -0.0003829916 + 3X 26.8187335080 -0.0104574916 + 3Y 29.6461602039 -0.0053213648 + 3Z 29.4705905105 0.0005556093 + 4X 26.1744371088 0.0085088788 + 4Y 30.5041217794 -0.0133056368 + 4Z 29.4664471802 -0.0004346599 + 5X 26.3369919812 -0.0054500779 + 5Y 28.3381663340 -0.0252776855 + 5Z 29.4751682508 0.0005887230 + 6X 27.2330586796 -0.0282586459 + 6Y 27.2494179609 0.0082784612 + 6Z 29.4795361612 -0.0006620958 + 7X 26.8246133884 0.0070228923 + 7Y 26.2573880551 0.0176447764 + 7Z 29.4832986015 0.0004056941 + 8X 28.6063287245 0.0200492197 + 8Y 27.4426919456 0.0117460481 + 8Z 29.4734951507 0.0007768234 + 9X 25.0337375917 0.0100490392 + 9Y 28.0205879098 0.0636935514 + 9Z 29.4781794811 -0.0011765419 + 10X 24.0552172769 0.0024331806 + 10Y 29.0330056271 -0.0227845445 + 10Z 29.4510426390 -0.0000130333 + 11X 23.1026823242 0.0192211881 + 11Y 28.5283150585 0.0101109692 + 11Z 29.4501630789 0.0006191713 + 12X 24.1423053136 0.0006154911 + 12Y 29.6356501431 -0.0142994846 + 12Z 28.5556652506 0.0161241495 + 13X 24.1210713820 0.0006551842 + 13Y 29.6696535657 -0.0141926995 + 13Z 30.3248201857 -0.0148509039 + 14X 29.2530329239 -0.0135072759 + 14Y 26.5930885708 0.0198366318 + 14Z 29.4744921408 -0.0000032087 + 15X 28.8752363350 0.0937251425 + 15Y 30.8901047489 -0.1457932197 + 15Z 29.5127316237 0.0002664515 + 16X 30.4573656958 0.0243241689 + 16Y 29.3459600110 0.0233105287 + 16Z 29.4472063187 0.0002250924 + 17X 30.2442737996 -0.0378104262 + 17Y 30.8556181063 0.0309102497 + 17Z 29.4435660684 -0.0005905739 + 18X 30.7354097471 -0.0086001944 + 18Y 31.5715555509 -0.0044386350 + 18Z 30.6992478143 -0.0108201081 + 19X 30.3338629064 0.0035929205 + 19Y 31.0895706241 0.0056248718 + 19Z 31.5824823918 -0.0093036604 + 20X 30.4137022825 0.0054502891 + 20Y 32.6076365200 -0.0096768329 + 20Z 30.6967437841 0.0024797084 + 21X 31.8125952593 -0.0149880914 + 21Y 31.5589611100 0.0014763941 + 21Z 30.7548873386 -0.0012028701 + 22X 30.7027661146 -0.0050623162 + 22Y 31.5562084298 -0.0032601729 + 22Z 28.1619327906 0.0091031473 + 23X 30.2752686719 0.0048530459 + 23Y 31.0773982732 0.0061439197 + 23Z 27.2904529340 0.0094614087 + 24X 31.7802338569 -0.0123764022 + 24Y 31.5245069073 0.0018303386 + 24Z 28.0731078338 0.0007133492 + 25X 30.4016671716 0.0055335176 + 25Y 32.5979085793 -0.0102891254 + 25Z 28.1653510608 -0.0024905249 + 26X 31.6461099266 -0.0431473342 + 26Y 28.7134623827 0.0036269204 + 26Z 29.4411210382 0.0006906386 + 27X 31.8919775554 -0.0033176152 + 27Y 27.2142143282 -0.0040865358 + 27Z 29.4542851092 0.0001430403 + 28X 33.4228123023 0.0084786392 + 28Y 27.0774821677 0.0015629313 + 28Z 29.4569771194 -0.0001054954 + 29X 31.4676009330 0.0069012310 + 29Y 26.7362275917 0.0080440787 + 29Z 28.5818207526 0.0126786600 + 30X 31.4658970729 0.0068507498 + 30Y 26.7484987326 0.0074206481 + 30Z 30.3325686963 -0.0126865716 + 31X 33.9077958193 -0.0536967332 + 31Y 28.4749095545 0.0381190615 + 31Z 29.4387198081 -0.0000934528 + 32X 33.8157697623 -0.0073126471 + 32Y 26.5771543095 0.0117338461 + 32Z 28.5849687929 0.0167587802 + 33X 33.8170281124 -0.0076886623 + 33Y 26.5966117010 0.0116573739 + 33Z 30.3398203869 -0.0171694257 + 34X 32.9572969967 0.0802070705 + 34Y 29.3361451102 -0.0266304386 + 34Z 29.4285440173 -0.0007918322 + 35X 33.1930202647 -0.0039845653 + 35Y 30.3807872600 -0.0245032572 + 35Z 29.4176047964 0.0002739179 + 36X 35.3448838291 0.0016060833 + 36Y 28.7701769470 -0.0002156040 + 36Z 29.4417067183 0.0003049340 + 37X 35.7844869426 -0.0103411345 + 37Y 28.3288753733 0.0085912133 + 37Z 28.5600727310 0.0164101658 + 38X 35.7793787323 -0.0106820902 + 38Y 28.3339920137 0.0082715973 + 38Z 30.3289030260 -0.0169726358 + 39X 35.4898820501 -0.0024402904 + 39Y 29.8385505386 -0.0181965096 + 39Z 29.4413024283 -0.0011417324 ---------------------------------------- POINT CHARGE GRADIENT: @@ -561,7 +563,7 @@ 12Y 31.7520284247 -0.0003953732 12Z 34.6390855352 -0.0008971807 13X 33.5009321683 0.0001134081 - 13Y 28.0386466511 0.0000513731 + 13Y 28.0386466511 0.0000513730 13Z 33.0435472433 -0.0015719969 14X 32.5441827652 0.0001065121 14Y 27.5997523476 0.0000361589 @@ -1100,9 +1102,6 @@ 192X 39.6882285007 -0.0024197265 192Y 27.4101134331 0.0004825167 192Z 27.9500174444 0.0006426554 - 193X 0.0000000000 0.0000000000 - 193Y 0.0000000000 0.0000000000 - 193Z 0.0000000000 0.0000000000 ---------------------------------------- @ End Gradient Calculation @@ -1163,23 +1162,23 @@ @ Output Timing Information ------------- TIMING --------------- -| INITIAL GUESS TIME = 0.863062000( 1.06%) -| DFT GRID OPERATIONS = 1.254690000( 1.54%) -| TOTAL SCF TIME = 44.849345000( 54.96%) -| TOTAL OP TIME = 44.142129000( 54.10%) -| TOTAL 1e TIME = 0.207625000( 0.25%) -| TOTAL 2e TIME = 29.481444000( 36.13%) -| TOTAL EXC TIME = 14.243830000( 17.46%) -| TOTAL DII TIME = 0.706849000( 0.87%) -| TOTAL DIAG TIME = 0.031511000( 0.04%) -| TOTAL GRADIENT TIME = 34.705562000( 42.53%) -| TOTAL 1e GRADIENT TIME = 0.250617000( 1.39%) -| TOTAL 2e GRADIENT TIME = 25.034911000(30.68%) -| TOTAL EXC GRADIENT TIME = 8.536731000( 10.46%) -| TOTAL TIME = 81.600246000 +| INITIAL GUESS TIME = 0.377946000( 3.43%) +| DFT GRID OPERATIONS = 0.277628000( 2.52%) +| TOTAL SCF TIME = 5.728435000( 52.06%) +| TOTAL OP TIME = 5.619034000( 51.07%) +| TOTAL 1e TIME = 0.015456000( 0.14%) +| TOTAL 2e TIME = 3.966184000( 36.04%) +| TOTAL EXC TIME = 1.633909000( 14.85%) +| TOTAL DII TIME = 0.109215000( 0.99%) +| TOTAL DIAG TIME = 0.029463000( 0.27%) +| TOTAL GRADIENT TIME = 4.549677000( 41.35%) +| TOTAL 1e GRADIENT TIME = 0.026166000( 1.18%) +| TOTAL 2e GRADIENT TIME = 3.220529000(29.27%) +| TOTAL EXC GRADIENT TIME = 0.558847000( 5.08%) +| TOTAL TIME = 11.003494000 ------------------------------------ -| Job cpu time: 0 days 0 hours 1 minutes 21.6 seconds. +| Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. @ Finish Output Timing Information -| Normal Termination. Task Finished on: Fri Jul 22 11:55:47 2022 +| Normal Termination. Task Finished on: Wed Mar 5 00:32:45 2025 diff --git a/test/saved/grad_ncnaip_b3lyp_631gss.out b/test/saved/grad_ncnaip_b3lyp_631gss.out index 6d96064eb..ded18cd0b 100644 --- a/test/saved/grad_ncnaip_b3lyp_631gss.out +++ b/test/saved/grad_ncnaip_b3lyp_631gss.out @@ -1,58 +1,57 @@ - ********************************************************************************************************* - ** ** - ** 888888888888 ** - ** 8888888888888888 ** - ** 888888888888888888 ** - ** 888888888888888888 ** - ** 888888888888888 ** - ** 88888888888888888888 88888 8888: ** - ** 8888888888888888888888Z 88888 8888: ** - ** 888888888888888888888888? 88888 8888: ** - ** 8888888888888 8888888 888888 8888: ** - ** 88888888888 888888 8888: 88888 88888 888888888I 8888: 888888 ** - ** 8888888888 88888: 8888: 88888 88888 $888888888888 8888: 888888 ** - ** I8Z 88888 88888 8888: 88888 88888 .888888 8888 8888: 888888 ** - ** .8Z 88888 88888 8888: 88888 88888 $88888 8888:88888 ** - ** 8I 88888 .=88. .88888 8888: 88888 88888 88888 8888888888 ** - ** :8 88888 888888$8888$ 8888: 88888 88888 8888O 88888888888 ** - ** ,7 +88888. 8888888888. 8888: 88888 88888 888888 88888O888888 ** - ** $888888:. .8888888 88888....888888 88888 888888 8888 8888: 888888 ** - ** I8888888888888888888 888888888888888 88888 O888888888888O 8888: 888888 ** - ** O888888888888888888 88888888888888 88888 88888888888$ 8888: 888888 ** - ** 8888888Z 888 .8888I 88888 88888 8888888 8888: 888888 ** - ** ** - ** ** - ** Copyright (c) 2022 ** - ** Regents of the University of California San Diego ** - ** & Michigan State University ** - ** All Rights Reserved. ** - ** ** - ** This software is subject to the terms of the Mozilla Public License, v. 2.0. ** - ** ** - ********************************************************************************************************* - - Cite this work as: - Manathunga, M.; Shajan, A.; Giese, T. J.; Cruzeiro, V.W.D.; Smith, J.; Miao, Y.; He, X.; Ayers, K.; - Brothers, E.; Goetz, A.W.; Merz, K.M. QUICK-22.03 - University of California San Diego, CA and Michigan State University, East Lansing, MI, 2022 - - If you have any comments or queries, please send us an email for technical support: - quick.merzlab@gmail.com - -| TASK STARTS ON: Fri Jul 22 11:24:26 2022 +| ********************************************************************************************************* +| ** ** +| ** 888888888888 ** +| ** 8888888888888888 ** +| ** 888888888888888888 ** +| ** 888888888888888888 ** +| ** 888888888888888 ** +| ** 88888888888888888888 88888 8888: ** +| ** 8888888888888888888888Z 88888 8888: ** +| ** 888888888888888888888888? 88888 8888: ** +| ** 8888888888888 8888888 888888 8888: ** +| ** 88888888888 888888 8888: 88888 88888 888888888I 8888: 888888 ** +| ** 8888888888 88888: 8888: 88888 88888 $888888888888 8888: 888888 ** +| ** I8Z 88888 88888 8888: 88888 88888 .888888 8888 8888: 888888 ** +| ** .8Z 88888 88888 8888: 88888 88888 $88888 8888:88888 ** +| ** 8I 88888 .=88. .88888 8888: 88888 88888 88888 8888888888 ** +| ** :8 88888 888888$8888$ 8888: 88888 88888 8888O 88888888888 ** +| ** ,7 +88888. 8888888888. 8888: 88888 88888 888888 88888O888888 ** +| ** $888888:. .8888888 88888....888888 88888 888888 8888 8888: 888888 ** +| ** I8888888888888888888 888888888888888 88888 O888888888888O 8888: 888888 ** +| ** O888888888888888888 88888888888888 88888 88888888888$ 8888: 888888 ** +| ** 8888888Z 888 .8888I 88888 88888 8888888 8888: 888888 ** +| ** ** +| ** ** +| ** Copyright (c) 2024 ** +| ** Regents of the University of California San Diego ** +| ** & Michigan State University ** +| ** All Rights Reserved. ** +| ** ** +| ** This software is subject to the terms of the Mozilla Public License, v. 2.0. ** +| ** ** +| ********************************************************************************************************* +| +| Cite this work as: +| Manathunga, M.; Shajan, A.; Smith, J.; Miao, Y.; He, X.; Ayers, K.; Brothers, E.; Goetz, A.W.; Merz, K.M. +| QUICK-24.03 University of California San Diego, CA and Michigan State University, East Lansing, MI, 2024 +| +| If you have any comments or queries, please reach out to us on GitHub issues or discussion sections: +| https://github.com/merzlab/QUICK. +| +| TASK STARTS ON: Wed Mar 5 00:16:43 2025 | INPUT FILE : grad_ncnaip_b3lyp_631gss.in | OUTPUT FILE: grad_ncnaip_b3lyp_631gss.out | DATA FILE : grad_ncnaip_b3lyp_631gss.dat -| BASIS SET PATH: /home/madu/test-output-update/basis +| BASIS SET PATH: /scratch/vtripathy/QUICK/install_cuda/basis |------------ GPU INFORMATION --------------- -| CUDA ENABLED DEVICE : 3 +| CUDA ENABLED DEVICE : 1 | CUDA DEVICE IN USE : 0 -| CUDA DEVICE NAME : NVIDIA TITAN V -| CUDA DEVICE PM : 80 -| CUDA DEVICE CORE FREQ(GHZ) : 1.46 -| CUDA DEVICE MEMORY SIZE (MB): 12066 -| SUPPORTING CUDA VERSION : 7.0 +| CUDA DEVICE NAME : NVIDIA GeForce RTX 2080 +| CUDA DEVICE PM : 46 +| CUDA DEVICE CORE FREQ(GHZ) : 1.71 +| CUDA DEVICE MEMORY SIZE (MB): 7788 +| SUPPORTING CUDA VERSION : 7.5 |-------------------------------------------- @ Read Job And Atom @@ -78,10 +77,10 @@ BASIS SET PRIME = 0.100E-09 MATRIX ELEMENTS = 0.100E-09 BASIS FUNCTION = 0.100E-05 - GRADIENT CUTOFF = 0.100E-08 + GRADIENT CUTOFF = 0.100E-06 DENSITY MATRIX MAXIMUM RMS FOR CONVERGENCE = 0.100E-05 BASIS SET = 6-31G**, TYPE = CARTESIAN -| BASIS FILE = /home/madu/test-output-update/basis/6-31GDP.BAS +| BASIS FILE = /scratch/vtripathy/QUICK/install_cuda/basis/6-31GDP.BAS @ Finish reading job @@ -108,7 +107,7 @@ TOTAL MOLECULAR CHARGE = 1 MULTIPLICITY = 1 TOTAL ATOM NUMBER = 40 NUMBER OF ATOM TYPES = 3 NUMBER OF HYDROGEN ATOM = 22 NUMBER OF NON-HYDROGEN ATOM = 18 - NUMBER OF EXTERNAL POINT CHARGES = 181 + NUMBER OF EXTERNAL POINT CHARGES = 180 NUMBER OF ELECTRONS = 130 -- INPUT GEOMETRY -- : @@ -334,7 +333,6 @@ 33.0769 22.8346 25.0000 0.0400 33.4626 23.9706 26.0000 -0.6830 32.8860 24.6263 26.0000 0.4180 - 0.0000 0.0000 0.0000 0.0000 ============== BASIS INFOS ============== BASIS FUNCTIONS = 380 @@ -363,28 +361,28 @@ | ------------------------------------------------------------------------------------------------------------------------ | NCYC ENERGY DELTA_E SCF_TIME DII_CYC DII_TIME O_TIME DIAG_TIME MAX_ERR RMS_CHG MAX_CHG | ------------------------------------------------------------------------------------------------------------------------ -| 1 -719.805470479 ------ 1.326 1 0.02 1.30 0.01 0.2341E+01 0.1780E-01 0.5220E+00 -| 2 -715.303135171 -.450234E+01 1.460 2 0.02 1.44 0.01 0.1428E+00 0.8315E-02 0.3293E+00 -| 3 -714.826015783 -.477119E+00 1.424 3 0.02 1.40 0.01 0.3016E+00 0.6733E-02 0.3839E+00 -| 4 -715.578727393 0.752712E+00 1.408 4 0.02 1.38 0.01 0.1146E+00 0.2088E-02 0.1297E+00 -| 5 -715.659174092 0.804467E-01 1.340 5 0.02 1.32 0.01 0.3604E-01 0.6933E-03 0.3665E-01 -| 6 -715.663379520 0.420543E-02 1.285 6 0.02 1.26 0.01 0.2362E-01 0.3649E-03 0.1754E-01 -| 7 -715.666048498 0.266898E-02 1.250 7 0.03 1.22 0.01 0.3660E-02 0.1012E-03 0.4769E-02 -| 8 -715.666190865 0.142367E-03 1.173 8 0.03 1.15 0.01 0.1568E-02 0.3014E-04 0.1569E-02 -| 9 -715.666218573 0.277087E-04 1.104 9 0.03 1.07 0.01 0.2158E-03 0.6851E-05 0.2716E-03 -| 10 -715.666219156 0.582984E-06 1.036 10 0.03 1.01 0.01 0.1138E-03 0.3097E-05 0.1414E-03 -| 11 -715.666219344 0.188048E-06 0.994 1 0.03 0.96 0.01 0.3433E-04 0.1031E-05 0.4386E-04 -| 12 -715.666219347 0.263708E-08 0.940 2 0.03 0.91 0.01 0.1481E-04 0.3808E-06 0.1537E-04 +| 1 -719.805470469 ------ 4.527 1 0.03 4.50 0.02 0.2341E+01 0.1780E-01 0.5220E+00 +| 2 -715.303135195 -.450234E+01 4.717 2 0.03 4.69 0.02 0.1428E+00 0.8315E-02 0.3293E+00 +| 3 -714.826015643 -.477120E+00 4.753 3 0.03 4.72 0.02 0.3016E+00 0.6733E-02 0.3839E+00 +| 4 -715.578727408 0.752712E+00 4.637 4 0.03 4.60 0.02 0.1146E+00 0.2088E-02 0.1297E+00 +| 5 -715.659174118 0.804467E-01 4.546 5 0.03 4.51 0.02 0.3604E-01 0.6933E-03 0.3665E-01 +| 6 -715.663379547 0.420543E-02 4.467 6 0.03 4.43 0.02 0.2362E-01 0.3649E-03 0.1754E-01 +| 7 -715.666048524 0.266898E-02 4.427 7 0.03 4.39 0.02 0.3660E-02 0.1012E-03 0.4769E-02 +| 8 -715.666190891 0.142367E-03 4.349 8 0.03 4.32 0.02 0.1568E-02 0.3014E-04 0.1569E-02 +| 9 -715.666218600 0.277091E-04 4.344 9 0.03 4.31 0.02 0.2158E-03 0.6851E-05 0.2716E-03 +| 10 -715.666219183 0.582951E-06 4.102 10 0.03 4.07 0.02 0.1138E-03 0.3097E-05 0.1414E-03 +| 11 -715.666219371 0.187992E-06 4.042 1 0.04 4.01 0.02 0.3433E-04 0.1031E-05 0.4386E-04 +| 12 -715.666219373 0.222008E-08 3.959 2 0.04 3.92 0.02 0.1481E-04 0.3807E-06 0.1537E-04 | ------------------------------------------------------------------------------------------------------------------------ | REACH CONVERGENCE AFTER 12 CYCLES -| MAX ERROR = 0.148140E-04 RMS CHANGE = 0.380817E-06 MAX CHANGE = 0.153731E-04 +| MAX ERROR = 0.148138E-04 RMS CHANGE = 0.380738E-06 MAX CHANGE = 0.153733E-04 | ----------------------------------------------- - ALPHA ELECTRON DENSITY = 65.0002883863 - BETA ELECTRON DENSITY = 65.0002883863 - ELECTRONIC ENERGY = -2051.452785090 + ALPHA ELECTRON DENSITY = 65.0002883865 + BETA ELECTRON DENSITY = 65.0002883865 + ELECTRONIC ENERGY = -2051.452785116 CORE_CORE REPULSION = 1335.786565743 EXT CHARGE REPULSION = -5.746413922 - TOTAL ENERGY = -715.666219347 + TOTAL ENERGY = -715.666219373 @ End Energy calculation @@ -395,126 +393,126 @@ ---------------------------------------- COORDINATE XYZ GRADIENT ---------------------------------------- - 1X 28.1693113811 -0.0105616559 - 1Y 28.8282317414 -0.0039589515 - 1Z 29.4759021609 -0.0020173685 - 2X 26.9524717282 0.0073003505 - 2Y 29.3290467197 -0.0035992608 - 2Z 28.9984702144 0.0026980527 - 3X 25.7994220601 -0.0073966785 - 3Y 28.5471952400 0.0019909597 - 3Z 29.0247851464 -0.0022544710 - 4X 24.8680993590 0.0063911533 - 4Y 28.9339915295 -0.0030131375 - 4Z 28.6500326578 0.0022449161 - 5X 25.8568589745 -0.0058968667 - 5Y 27.2682694423 -0.0038583083 - 5Z 29.5830005091 0.0008389946 - 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180Y 24.6263387606 0.0024775783 - 180Z 26.0000019855 0.0023720055 - 181X 0.0000000000 0.0000000000 - 181Y 0.0000000000 0.0000000000 - 181Z 0.0000000000 0.0000000000 + 180Y 24.6263387606 0.0024775784 + 180Z 26.0000019855 0.0023720056 ---------------------------------------- @ End Gradient Calculation @@ -1125,23 +1120,23 @@ @ Output Timing Information ------------- TIMING --------------- -| INITIAL GUESS TIME = 3.141537000( 8.33%) -| DFT GRID OPERATIONS = 0.295146000( 0.78%) -| TOTAL SCF TIME = 14.874067000( 39.43%) -| TOTAL OP TIME = 14.558664000( 38.60%) -| TOTAL 1e TIME = 0.134513000( 0.36%) -| TOTAL 2e TIME = 8.768622000( 23.25%) -| TOTAL EXC TIME = 5.481097000( 14.53%) -| TOTAL DII TIME = 0.309834000( 0.82%) -| TOTAL DIAG TIME = 0.102535000( 0.27%) -| TOTAL GRADIENT TIME = 13.411059000( 35.55%) -| TOTAL 1e GRADIENT TIME = 1.046647000( 3.01%) -| TOTAL 2e GRADIENT TIME = 10.670560000(28.29%) -| TOTAL EXC GRADIENT TIME = 1.605763000( 4.26%) -| TOTAL TIME = 37.720517000 +| INITIAL GUESS TIME = 0.661998000( 0.90%) +| DFT GRID OPERATIONS = 1.052659000( 1.44%) +| TOTAL SCF TIME = 53.055447000( 72.35%) +| TOTAL OP TIME = 52.659371000( 71.81%) +| TOTAL 1e TIME = 0.185603000( 0.25%) +| TOTAL 2e TIME = 12.687826000( 17.30%) +| TOTAL EXC TIME = 39.580430000( 53.98%) +| TOTAL DII TIME = 0.393374000( 0.54%) +| TOTAL DIAG TIME = 0.200897000( 0.27%) +| TOTAL GRADIENT TIME = 17.877261000( 24.38%) +| TOTAL 1e GRADIENT TIME = 0.612268000( 1.09%) +| TOTAL 2e GRADIENT TIME = 11.927266000(16.27%) +| TOTAL EXC GRADIENT TIME = 5.149603000( 7.02%) +| TOTAL TIME = 73.329607000 ------------------------------------ -| Job cpu time: 0 days 0 hours 0 minutes 37.7 seconds. +| Job cpu time: 0 days 0 hours 1 minutes 13.3 seconds. @ Finish Output Timing Information -| Normal Termination. Task Finished on: Fri Jul 22 11:25:04 2022 +| Normal Termination. Task Finished on: Wed Mar 5 00:17:56 2025 diff --git a/test/saved/grad_ncnaip_b3lyp_sto3g.out b/test/saved/grad_ncnaip_b3lyp_sto3g.out index 970120502..5f372fb11 100644 --- a/test/saved/grad_ncnaip_b3lyp_sto3g.out +++ b/test/saved/grad_ncnaip_b3lyp_sto3g.out @@ -1,49 +1,52 @@ - ********************************************************************************************************* - ** ** - ** 888888888888 ** - ** 8888888888888888 ** - ** 888888888888888888 ** - ** 888888888888888888 ** - ** 888888888888888 ** - ** 88888888888888888888 88888 8888: ** - ** 8888888888888888888888Z 88888 8888: ** - ** 888888888888888888888888? 88888 8888: ** - ** 8888888888888 8888888 888888 8888: ** - ** 88888888888 888888 8888: 88888 88888 888888888I 8888: 888888 ** - ** 8888888888 88888: 8888: 88888 88888 $888888888888 8888: 888888 ** - ** I8Z 88888 88888 8888: 88888 88888 .888888 8888 8888: 888888 ** - ** .8Z 88888 88888 8888: 88888 88888 $88888 8888:88888 ** - ** 8I 88888 .=88. .88888 8888: 88888 88888 88888 8888888888 ** - ** :8 88888 888888$8888$ 8888: 88888 88888 8888O 88888888888 ** - ** ,7 +88888. 8888888888. 8888: 88888 88888 888888 88888O888888 ** - ** $888888:. .8888888 88888....888888 88888 888888 8888 8888: 888888 ** - ** I8888888888888888888 888888888888888 88888 O888888888888O 8888: 888888 ** - ** O888888888888888888 88888888888888 88888 88888888888$ 8888: 888888 ** - ** 8888888Z 888 .8888I 88888 88888 8888888 8888: 888888 ** - ** ** - ** ** - ** Copyright (c) 2022 ** - ** Regents of the University of California San Diego ** - ** & Michigan State University ** - ** All Rights Reserved. ** - ** ** - ** This software is subject to the terms of the Mozilla Public License, v. 2.0. ** - ** ** - ********************************************************************************************************* - - Cite this work as: - Manathunga, M.; Shajan, A.; Giese, T. J.; Cruzeiro, V.W.D.; Smith, J.; Miao, Y.; He, X.; Ayers, K.; - Brothers, E.; Goetz, A.W.; Merz, K.M. QUICK-22.03 - University of California San Diego, CA and Michigan State University, East Lansing, MI, 2022 - - If you have any comments or queries, please send us an email for technical support: - quick.merzlab@gmail.com - -| TASK STARTS ON: Fri Jul 22 11:55:47 2022 +| ********************************************************************************************************* +| ** ** +| ** 888888888888 ** +| ** 8888888888888888 ** +| ** 888888888888888888 ** +| ** 888888888888888888 ** +| ** 888888888888888 ** +| ** 88888888888888888888 88888 8888: ** +| ** 8888888888888888888888Z 88888 8888: ** +| ** 888888888888888888888888? 88888 8888: ** +| ** 8888888888888 8888888 888888 8888: ** +| ** 88888888888 888888 8888: 88888 88888 888888888I 8888: 888888 ** +| ** 8888888888 88888: 8888: 88888 88888 $888888888888 8888: 888888 ** +| ** I8Z 88888 88888 8888: 88888 88888 .888888 8888 8888: 888888 ** +| ** .8Z 88888 88888 8888: 88888 88888 $88888 8888:88888 ** +| ** 8I 88888 .=88. .88888 8888: 88888 88888 88888 8888888888 ** +| ** :8 88888 888888$8888$ 8888: 88888 88888 8888O 88888888888 ** +| ** ,7 +88888. 8888888888. 8888: 88888 88888 888888 88888O888888 ** +| ** $888888:. .8888888 88888....888888 88888 888888 8888 8888: 888888 ** +| ** I8888888888888888888 888888888888888 88888 O888888888888O 8888: 888888 ** +| ** O888888888888888888 88888888888888 88888 88888888888$ 8888: 888888 ** +| ** 8888888Z 888 .8888I 88888 88888 8888888 8888: 888888 ** +| ** ** +| ** ** +| ** Copyright (c) 2024 ** +| ** Regents of the University of California San Diego ** +| ** & Michigan State University ** +| ** All Rights Reserved. ** +| ** ** +| ** This software is subject to the terms of the Mozilla Public License, v. 2.0. ** +| ** ** +| ********************************************************************************************************* +| +| Cite this work as: +| Manathunga, M.; Shajan, A.; Smith, J.; Miao, Y.; He, X.; Ayers, K.; Brothers, E.; Goetz, A.W.; Merz, K.M. +| QUICK-24.03 University of California San Diego, CA and Michigan State University, East Lansing, MI, 2024 +| +| If you have any comments or queries, please reach out to us on GitHub issues or discussion sections: +| https://github.com/merzlab/QUICK. +| +| TASK STARTS ON: Wed Mar 5 00:33:01 2025 | INPUT FILE : grad_ncnaip_b3lyp_sto3g.in | OUTPUT FILE: grad_ncnaip_b3lyp_sto3g.out | DATA FILE : grad_ncnaip_b3lyp_sto3g.dat -| BASIS SET PATH: /home/madu/test-output-update/basis +| BASIS SET PATH: /scratch/vtripathy/QUICK/install_cuda/basis + +| - MPI Enabled - +| TOTAL RANKS = 8 +| MASTER NAME = flamey @ Read Job And Atom @@ -68,10 +71,10 @@ BASIS SET PRIME = 0.100E-09 MATRIX ELEMENTS = 0.100E-09 BASIS FUNCTION = 0.100E-05 - GRADIENT CUTOFF = 0.100E-08 + GRADIENT CUTOFF = 0.100E-06 DENSITY MATRIX MAXIMUM RMS FOR CONVERGENCE = 0.100E-05 BASIS SET = STO-3G, TYPE = CARTESIAN -| BASIS FILE = /home/madu/test-output-update/basis/STO-3G.BAS +| BASIS FILE = /scratch/vtripathy/QUICK/install_cuda/basis/STO-3G.BAS @ Finish reading job @@ -98,7 +101,7 @@ TOTAL MOLECULAR CHARGE = 1 MULTIPLICITY = 1 TOTAL ATOM NUMBER = 40 NUMBER OF ATOM TYPES = 3 NUMBER OF HYDROGEN ATOM = 22 NUMBER OF NON-HYDROGEN ATOM = 18 - NUMBER OF EXTERNAL POINT CHARGES = 181 + NUMBER OF EXTERNAL POINT CHARGES = 180 NUMBER OF ELECTRONS = 130 -- INPUT GEOMETRY -- : @@ -324,7 +327,6 @@ 33.0769 22.8346 25.0000 0.0400 33.4626 23.9706 26.0000 -0.6830 32.8860 24.6263 26.0000 0.4180 - 0.0000 0.0000 0.0000 0.0000 ============== BASIS INFOS ============== BASIS FUNCTIONS = 112 @@ -353,27 +355,27 @@ | ------------------------------------------------------------------------------------------------------------------------ | NCYC ENERGY DELTA_E SCF_TIME DII_CYC DII_TIME O_TIME DIAG_TIME MAX_ERR RMS_CHG MAX_CHG | ------------------------------------------------------------------------------------------------------------------------ -| 1 -706.619214819 ------ 3.207 1 0.05 3.15 0.00 0.1462E+01 0.8592E-01 0.1291E+01 -| 2 -706.890081291 0.270866E+00 5.402 2 0.05 5.35 0.00 0.7351E-01 0.1473E-01 0.4142E+00 -| 3 -706.879743932 -.103374E-01 5.012 3 0.05 4.96 0.00 0.8701E-01 0.9973E-02 0.3466E+00 -| 4 -706.977760940 0.980170E-01 4.896 4 0.05 4.84 0.00 0.4332E-01 0.2945E-02 0.1118E+00 -| 5 -706.987443227 0.968229E-02 4.584 5 0.05 4.53 0.00 0.2161E-01 0.1106E-02 0.3616E-01 -| 6 -706.988908058 0.146483E-02 4.365 6 0.05 4.31 0.00 0.7837E-02 0.3868E-03 0.1039E-01 -| 7 -706.989154198 0.246139E-03 4.106 7 0.05 4.05 0.00 0.1358E-02 0.9916E-04 0.2404E-02 -| 8 -706.989167967 0.137694E-04 3.812 8 0.05 3.76 0.00 0.4363E-03 0.2686E-04 0.8447E-03 -| 9 -706.989169295 0.132752E-05 3.472 9 0.05 3.42 0.00 0.1108E-03 0.7164E-05 0.2225E-03 -| 10 -706.989169364 0.690980E-07 3.195 10 0.05 3.14 0.00 0.6106E-04 0.2860E-05 0.1154E-03 -| 11 -706.989169369 0.479213E-08 2.963 1 0.05 2.91 0.00 0.2012E-04 0.9904E-06 0.3277E-04 +| 1 -706.619214819 ------ 0.385 1 0.01 0.38 0.00 0.1462E+01 0.8592E-01 0.1291E+01 +| 2 -706.890081291 0.270866E+00 0.777 2 0.01 0.77 0.00 0.7351E-01 0.1473E-01 0.4142E+00 +| 3 -706.879743932 -.103374E-01 0.721 3 0.01 0.71 0.00 0.8701E-01 0.9973E-02 0.3466E+00 +| 4 -706.977760940 0.980170E-01 0.706 4 0.01 0.70 0.00 0.4332E-01 0.2945E-02 0.1118E+00 +| 5 -706.987443227 0.968229E-02 0.661 5 0.01 0.65 0.00 0.2161E-01 0.1106E-02 0.3616E-01 +| 6 -706.988908058 0.146483E-02 0.629 6 0.01 0.62 0.00 0.7837E-02 0.3868E-03 0.1039E-01 +| 7 -706.989154198 0.246139E-03 0.590 7 0.01 0.58 0.00 0.1358E-02 0.9916E-04 0.2404E-02 +| 8 -706.989167967 0.137694E-04 0.551 8 0.01 0.54 0.00 0.4363E-03 0.2686E-04 0.8447E-03 +| 9 -706.989169295 0.132752E-05 0.486 9 0.01 0.48 0.00 0.1108E-03 0.7164E-05 0.2225E-03 +| 10 -706.989169364 0.690807E-07 0.444 10 0.01 0.44 0.00 0.6106E-04 0.2860E-05 0.1154E-03 +| 11 -706.989169368 0.468935E-08 0.402 1 0.01 0.39 0.00 0.2012E-04 0.9904E-06 0.3277E-04 | ------------------------------------------------------------------------------------------------------------------------ | REACH CONVERGENCE AFTER 11 CYCLES -| MAX ERROR = 0.201195E-04 RMS CHANGE = 0.990444E-06 MAX CHANGE = 0.327731E-04 +| MAX ERROR = 0.201202E-04 RMS CHANGE = 0.990426E-06 MAX CHANGE = 0.327708E-04 | ----------------------------------------------- ALPHA ELECTRON DENSITY = 65.0002715200 BETA ELECTRON DENSITY = 65.0002715200 ELECTRONIC ENERGY = -2042.775735111 CORE_CORE REPULSION = 1335.786565743 EXT CHARGE REPULSION = -5.746413922 - TOTAL ENERGY = -706.989169369 + TOTAL ENERGY = -706.989169368 @ End Energy calculation @@ -384,126 +386,126 @@ ---------------------------------------- COORDINATE XYZ GRADIENT ---------------------------------------- - 1X 28.1693113811 -0.0146899877 - 1Y 28.8282317414 0.0006851377 - 1Z 29.4759021609 -0.0018990657 - 2X 26.9524717282 0.0117317731 - 2Y 29.3290467197 -0.0003071679 - 2Z 28.9984702144 0.0033856567 - 3X 25.7994220601 -0.0028133576 - 3Y 28.5471952400 0.0000510425 - 3Z 29.0247851464 0.0002214859 - 4X 24.8680993590 0.0163076934 - 4Y 28.9339915295 -0.0070343422 - 4Z 28.6500326578 0.0062396316 - 5X 25.8568589745 -0.0049443025 - 5Y 27.2682694423 -0.0027987217 - 5Z 29.5830005091 0.0010425813 - 6X 27.0544436860 -0.0018852240 - 6Y 26.7881393456 -0.0062511015 - 6Z 30.1248111604 0.0023058771 - 7X 27.0710548072 -0.0004884457 - 7Y 25.8335710028 0.0180765376 - 7Z 30.6152316179 -0.0079041492 - 8X 28.2126197744 0.0026266762 - 8Y 27.5633516248 0.0035559584 - 8Z 30.0778932669 0.0013660387 - 9X 24.9712042269 0.0168151993 - 9Y 26.6614234760 0.0121579867 - 9Z 29.6369009232 -0.0007381277 - 10X 29.1022343624 -0.0173576827 - 10Y 27.2007818672 0.0063460228 - 10Z 30.5575524135 -0.0070982011 - 11X 27.1122241404 0.0072541952 - 11Y 30.7683151096 -0.0024874088 - 11Z 28.5882009331 0.0012562092 - 12X 29.1981421597 0.0078035507 - 12Y 29.9007149233 0.0048907384 - 12Z 29.4125785261 -0.0000800714 - 13X 28.4004218488 -0.0046981391 - 13Y 31.2265086946 -0.0004811907 - 13Z 29.3313919499 0.0037592745 - 14X 26.2593003253 0.0123569882 - 14Y 31.3812648964 -0.0077480069 - 14Z 28.8577247937 -0.0040430531 - 15X 27.2496327709 -0.0034664817 - 15Y 30.8565682163 -0.0012200899 - 15Z 27.5139079311 0.0156823467 - 16X 28.0352365909 0.0007614178 - 16Y 31.6988191106 -0.0033912950 - 16Z 30.7518860883 -0.0100052799 - 17X 27.5165124513 0.0060121934 - 17Y 30.9341552423 0.0109180426 - 17Z 31.3189933016 -0.0060730988 - 18X 27.3850677912 0.0072104239 - 18Y 32.5657737568 -0.0099224359 - 18Z 30.6977349842 0.0022701563 - 19X 28.9217587586 -0.0102836575 - 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29Y 28.7553868759 0.0021020566 - 29Z 29.6690183656 -0.0118524471 - 30X 32.8624709695 -0.0021164659 - 30Y 30.0476060546 0.0008128652 - 30Z 31.2724140081 -0.0211868678 - 31X 33.7366089863 -0.0199291762 - 31Y 30.4802047476 -0.0087435025 - 31Z 29.8088242563 0.0078690005 - 32X 31.3614398649 0.0711472020 - 32Y 28.5499011102 0.0011997541 - 32Z 29.2716762453 0.0149654820 - 33X 30.9749449254 0.0020405140 - 33Y 27.2761202629 0.0035540935 - 33Z 28.5742884120 -0.0010595596 - 34X 33.6956570331 -0.0068983191 - 34Y 27.8111151638 0.0069473574 - 34Z 29.6711779258 0.0004538600 - 35X 34.0681410516 -0.0099083285 - 35Y 27.7443376787 -0.0046354088 - 35Z 30.6813361729 -0.0271200464 - 36X 34.4739506226 -0.0165128899 - 36Y 28.1982537533 -0.0071642742 - 36Z 29.0293349468 0.0130680535 - 37X 33.3808672891 0.0080871674 - 37Y 26.8388073795 0.0181515875 - 37Z 29.3384004704 0.0087137596 - 38X 30.9385175926 -0.0002026037 - 38Y 26.4441664694 0.0119662838 - 38Z 29.2662135949 -0.0110699634 - 39X 31.7089441914 -0.0126591245 - 39Y 27.0483510155 0.0042111683 - 39Z 27.8138168140 0.0133465826 - 40X 30.0136617420 0.0168128168 - 40Y 27.3807247909 -0.0027827529 - 40Z 28.1010044359 0.0068056642 + 1X 28.1693113811 -0.0146905766 + 1Y 28.8282317414 0.0006848764 + 1Z 29.4759021609 -0.0018989808 + 2X 26.9524717282 0.0117322589 + 2Y 29.3290467197 -0.0003076493 + 2Z 28.9984702144 0.0033860937 + 3X 25.7994220601 -0.0028123349 + 3Y 28.5471952400 0.0000514057 + 3Z 29.0247851464 0.0002216770 + 4X 24.8680993590 0.0163078502 + 4Y 28.9339915295 -0.0070342496 + 4Z 28.6500326578 0.0062396586 + 5X 25.8568589745 -0.0049439237 + 5Y 27.2682694423 -0.0027983732 + 5Z 29.5830005091 0.0010425358 + 6X 27.0544436860 -0.0018850388 + 6Y 26.7881393456 -0.0062504200 + 6Z 30.1248111604 0.0023056323 + 7X 27.0710548072 -0.0004883829 + 7Y 25.8335710028 0.0180766239 + 7Z 30.6152316179 -0.0079041896 + 8X 28.2126197744 0.0026265285 + 8Y 27.5633516248 0.0035564773 + 8Z 30.0778932669 0.0013656497 + 9X 24.9712042269 0.0168153226 + 9Y 26.6614234760 0.0121580982 + 9Z 29.6369009232 -0.0007381612 + 10X 29.1022343624 -0.0173575791 + 10Y 27.2007818672 0.0063461366 + 10Z 30.5575524135 -0.0070982489 + 11X 27.1122241404 0.0072544124 + 11Y 30.7683151096 -0.0024872675 + 11Z 28.5882009331 0.0012562046 + 12X 29.1981421597 0.0078046571 + 12Y 29.9007149233 0.0048907446 + 12Z 29.4125785261 -0.0000800707 + 13X 28.4004218488 -0.0046982209 + 13Y 31.2265086946 -0.0004812783 + 13Z 29.3313919499 0.0037592969 + 14X 26.2593003253 0.0123573412 + 14Y 31.3812648964 -0.0077482145 + 14Z 28.8577247937 -0.0040429980 + 15X 27.2496327709 -0.0034663536 + 15Y 30.8565682163 -0.0012201221 + 15Z 27.5139079311 0.0156824986 + 16X 28.0352365909 0.0007616714 + 16Y 31.6988191106 -0.0033918385 + 16Z 30.7518860883 -0.0100053683 + 17X 27.5165124513 0.0060122690 + 17Y 30.9341552423 0.0109180458 + 17Z 31.3189933016 -0.0060731807 + 18X 27.3850677912 0.0072107632 + 18Y 32.5657737568 -0.0099227289 + 18Z 30.6977349842 0.0022700476 + 19X 28.9217587586 -0.0102835745 + 19Y 31.9911926830 -0.0027782318 + 19Z 31.3066411307 -0.0054685621 + 20X 29.0559039588 -0.0041711956 + 20Y 32.3773795525 -0.0075456171 + 20Z 28.5620254011 0.0046758687 + 21X 29.4314357675 -0.0048016248 + 21Y 32.0568880380 0.0061622542 + 21Z 27.5981408475 0.0120436254 + 22X 29.8622346404 -0.0103064602 + 22Y 32.8461558283 -0.0052347542 + 22Z 29.1110171130 -0.0071261116 + 23X 28.3065433216 0.0088049604 + 23Y 33.1420364309 -0.0080167766 + 23Z 28.3810447273 0.0016140417 + 24X 30.5516227830 -0.0056638842 + 24Y 29.7788557440 0.0103048886 + 24Z 29.4386451480 0.0010728636 + 25X 31.5720715710 0.0043079858 + 25Y 30.8840179884 -0.0028852034 + 25Z 29.6930852375 -0.0007126769 + 26X 32.7970173545 -0.0020421498 + 26Y 30.1153457897 -0.0122603379 + 26Z 30.1941863257 -0.0041732259 + 27X 31.2379829055 0.0060335540 + 27Y 31.6074057137 -0.0123996044 + 27Z 30.4203783730 -0.0118938128 + 28X 31.8149553095 -0.0039155495 + 28Y 31.4173599891 -0.0096491060 + 28Z 28.7819539579 0.0144088291 + 29X 32.5731523974 -0.0527456887 + 29Y 28.7553868759 0.0021022454 + 29Z 29.6690183656 -0.0118526535 + 30X 32.8624709695 -0.0021166571 + 30Y 30.0476060546 0.0008128780 + 30Z 31.2724140081 -0.0211870043 + 31X 33.7366089863 -0.0199295548 + 31Y 30.4802047476 -0.0087435932 + 31Z 29.8088242563 0.0078689821 + 32X 31.3614398649 0.0711471962 + 32Y 28.5499011102 0.0012002560 + 32Z 29.2716762453 0.0149658911 + 33X 30.9749449254 0.0020403391 + 33Y 27.2761202629 0.0035539051 + 33Z 28.5742884120 -0.0010596099 + 34X 33.6956570331 -0.0068982239 + 34Y 27.8111151638 0.0069472387 + 34Z 29.6711779258 0.0004538864 + 35X 34.0681410516 -0.0099084252 + 35Y 27.7443376787 -0.0046353945 + 35Z 30.6813361729 -0.0271200863 + 36X 34.4739506226 -0.0165130112 + 36Y 28.1982537533 -0.0071642096 + 36Z 29.0293349468 0.0130680601 + 37X 33.3808672891 0.0080871489 + 37Y 26.8388073795 0.0181516327 + 37Z 29.3384004704 0.0087137768 + 38X 30.9385175926 -0.0002025930 + 38Y 26.4441664694 0.0119664348 + 38Z 29.2662135949 -0.0110699786 + 39X 31.7089441914 -0.0126590901 + 39Y 27.0483510155 0.0042112500 + 39Z 27.8138168140 0.0133466805 + 40X 30.0136617420 0.0168128569 + 40Y 27.3807247909 -0.0027826999 + 40Z 28.1010044359 0.0068057219 ---------------------------------------- POINT CHARGE GRADIENT: @@ -526,7 +528,7 @@ 5Y 24.0834573891 -0.0032065351 5Z 31.0000023673 0.0010499391 6X 24.4000168133 0.0013609663 - 6Y 23.9578998495 0.0014859008 + 6Y 23.9578998495 0.0014859009 6Z 31.0000023673 -0.0005665493 7X 30.8625443968 0.0000867658 7Y 30.5894708259 -0.0002524509 @@ -542,8 +544,8 @@ 10Z 24.0000018327 0.0002312545 11X 29.4804032512 -0.0009669462 11Y 30.8655769770 0.0009156062 - 11Z 25.0000019091 -0.0047606985 - 12X 29.3941197546 0.0005429566 + 11Z 25.0000019091 -0.0047606986 + 12X 29.3941197546 0.0005429565 12Y 31.7956743180 -0.0010813744 12Z 25.0000019091 0.0027889456 13X 34.2369325945 -0.0006149289 @@ -559,7 +561,7 @@ 16Y 30.0358576737 -0.0001060815 16Z 26.0000019855 0.0003383197 17X 33.9947342660 0.0012746223 - 17Y 29.4375712180 0.0004749914 + 17Y 29.4375712180 0.0004749913 17Z 24.0000018327 -0.0039270794 18X 33.8012072612 -0.0007415580 18Y 28.6123767550 -0.0000053662 @@ -584,7 +586,7 @@ 24Z 30.0000022909 -0.0002538291 25X 22.8884728979 0.0006290180 25Y 30.6155017379 -0.0001499520 - 25Z 30.0000022909 -0.0001984764 + 25Z 30.0000022909 -0.0001984765 26X 22.3719389084 0.0001728477 26Y 30.8800786781 -0.0000492629 26Z 29.0000022146 -0.0000057950 @@ -614,11 +616,11 @@ 34Z 32.0000024436 -0.0003360784 35X 34.7956920371 0.0098924109 35Y 28.6455834575 0.0036981042 - 35Z 32.0000024436 0.0123269389 + 35Z 32.0000024436 0.0123269388 36X 35.1321273028 -0.0030282828 36Y 29.4972986125 -0.0009772726 36Z 33.0000025200 -0.0039950377 - 37X 30.6970009841 0.0002375592 + 37X 30.6970009841 0.0002375591 37Y 25.7234736243 0.0005290961 37Z 25.0000019091 0.0009046268 38X 30.1739150142 0.0000567001 @@ -635,7 +637,7 @@ 41Z 25.0000019091 -0.0051360725 42X 32.5411548350 -0.0002418462 42Y 26.2702781261 0.0009166960 - 42Z 24.0000018327 0.0024397012 + 42Z 24.0000018327 0.0024397011 43X 28.4395160318 0.0002877527 43Y 24.8466580174 0.0005015342 43Z 33.0000025200 -0.0006833901 @@ -643,7 +645,7 @@ 44Y 24.1322871128 0.0001147200 44Z 34.0000025964 -0.0001382983 45X 28.5123326673 0.0000543814 - 45Y 24.3276827878 0.0002173637 + 45Y 24.3276827878 0.0002173638 45Z 32.0000024436 -0.0001640997 46X 29.2056298603 0.0001077716 46Y 25.6203383265 0.0001394034 @@ -684,7 +686,7 @@ 58X 35.9439996648 -0.0005308183 58Y 30.8533049061 -0.0002668693 58Z 30.0000022909 -0.0000592683 - 59X 36.2142255155 0.0062138459 + 59X 36.2142255155 0.0062138458 59Y 30.6047285771 0.0031064539 59Z 28.0000021382 -0.0033586487 60X 36.9585755523 -0.0032104643 @@ -720,7 +722,7 @@ 70X 29.6309693327 0.0002852037 70Y 29.0500719084 -0.0000473658 70Z 32.0000024436 -0.0002571543 - 71X 29.7727338036 -0.0021589612 + 71X 29.7727338036 -0.0021589611 71Y 28.6582948185 -0.0001869611 71Z 34.0000025964 0.0043919292 72X 30.4327501640 0.0018445854 @@ -811,11 +813,11 @@ 100Y 23.0320949588 0.0002540005 100Z 29.0000022146 0.0000266851 101X 34.8685343227 0.0037240930 - 101Y 24.7936479633 -0.0054007229 - 101Z 28.0000021382 -0.0025548387 + 101Y 24.7936479633 -0.0054007228 + 101Z 28.0000021382 -0.0025548386 102X 34.4623108617 -0.0018386278 - 102Y 24.4345709259 0.0034488335 - 102Z 28.0000021382 0.0014451905 + 102Y 24.4345709259 0.0034488334 + 102Z 28.0000021382 0.0014451904 103X 25.2546414785 0.0004268928 103Y 32.5687397271 -0.0002323871 103Z 33.0000025200 -0.0004052021 @@ -848,7 +850,7 @@ 112Z 27.0000020618 0.0000896763 113X 27.4229556741 -0.0014008570 113Y 23.6602917668 -0.0019046723 - 113Z 26.0000019855 -0.0015102382 + 113Z 26.0000019855 -0.0015102383 114X 28.1029298260 0.0006651620 114Y 23.4461259404 0.0010801781 114Z 25.0000019091 0.0009964129 @@ -866,9 +868,9 @@ 118Z 27.0000020618 0.0000424040 119X 25.4746420353 -0.0014309319 119Y 35.1140454414 0.0017675230 - 119Z 26.0000019855 -0.0012394065 + 119Z 26.0000019855 -0.0012394066 120X 25.3115173229 0.0010070437 - 120Y 34.5161703258 -0.0010736193 + 120Y 34.5161703258 -0.0010736194 120Z 26.0000019855 0.0008603879 121X 34.3289495015 -0.0004986425 121Y 33.7153696346 -0.0010234808 @@ -918,9 +920,9 @@ 136X 31.5574400398 0.0000508292 136Y 25.4304288520 0.0003210971 136Z 32.0000024436 -0.0003147079 - 137X 32.2875914956 -0.0030570990 + 137X 32.2875914956 -0.0030570989 137Y 27.3699411401 -0.0049653243 - 137Z 32.0000024436 0.0101422024 + 137Z 32.0000024436 0.0101422022 138X 33.1407064008 0.0000807340 138Y 27.7870036219 0.0016218691 138Z 33.0000025200 -0.0060936709 @@ -976,7 +978,7 @@ 155Y 33.6819163821 0.0018497332 155Z 25.0000019091 -0.0019630598 156X 35.5621609657 -0.0007696029 - 156Y 32.8909228917 -0.0008206811 + 156Y 32.8909228917 -0.0008206810 156Z 24.0000018327 0.0012467482 157X 24.7150186573 0.0004078998 157Y 27.7057191457 0.0000266247 @@ -1011,7 +1013,7 @@ 167X 20.9525874800 -0.0013351407 167Y 23.2021813018 -0.0008739204 167Z 29.0000022146 -0.0001201682 - 168X 20.0132669283 0.0007017609 + 168X 20.0132669283 0.0007017610 168Y 23.0142384375 0.0004192353 168Z 29.0000022146 0.0000497514 169X 27.9288526628 0.0002389510 @@ -1019,7 +1021,7 @@ 169Z 36.0000027491 -0.0004928736 170X 28.2207534150 0.0000670781 170Y 29.9669951084 -0.0000167568 - 170Z 36.0000027491 -0.0001449006 + 170Z 36.0000027491 -0.0001449007 171X 28.8098664600 0.0000784943 171Y 31.2980620500 -0.0000538528 171Z 35.0000026727 -0.0001722218 @@ -1045,14 +1047,11 @@ 178Y 22.8345838037 0.0001362388 178Z 25.0000019091 0.0001115921 179X 33.4626310353 0.0010507124 - 179Y 23.9706184305 -0.0034976789 + 179Y 23.9706184305 -0.0034976788 179Z 26.0000019855 -0.0028322133 - 180X 32.8860469313 -0.0005286902 + 180X 32.8860469313 -0.0005286903 180Y 24.6263387606 0.0025110090 180Z 26.0000019855 0.0023707263 - 181X 0.0000000000 0.0000000000 - 181Y 0.0000000000 0.0000000000 - 181Z 0.0000000000 0.0000000000 ---------------------------------------- @ End Gradient Calculation @@ -1114,23 +1113,23 @@ @ Output Timing Information ------------- TIMING --------------- -| INITIAL GUESS TIME = 0.720352000( 0.84%) -| DFT GRID OPERATIONS = 1.388838000( 1.62%) -| TOTAL SCF TIME = 45.234050000( 52.83%) -| TOTAL OP TIME = 44.639734000( 52.13%) -| TOTAL 1e TIME = 0.219467000( 0.26%) -| TOTAL 2e TIME = 28.987062000( 33.85%) -| TOTAL EXC TIME = 15.212269000( 17.77%) -| TOTAL DII TIME = 0.593995000( 0.69%) -| TOTAL DIAG TIME = 0.026775000( 0.03%) -| TOTAL GRADIENT TIME = 38.378335000( 44.82%) -| TOTAL 1e GRADIENT TIME = 0.259343000( 1.34%) -| TOTAL 2e GRADIENT TIME = 27.673255000(32.32%) -| TOTAL EXC GRADIENT TIME = 9.555636000( 11.16%) -| TOTAL TIME = 85.627432000 +| INITIAL GUESS TIME = 0.358454000( 2.77%) +| DFT GRID OPERATIONS = 0.300952000( 2.32%) +| TOTAL SCF TIME = 6.351923000( 49.03%) +| TOTAL OP TIME = 6.266187000( 48.37%) +| TOTAL 1e TIME = 0.017642000( 0.14%) +| TOTAL 2e TIME = 4.810563000( 37.14%) +| TOTAL EXC TIME = 1.434964000( 11.08%) +| TOTAL DII TIME = 0.085569000( 0.66%) +| TOTAL DIAG TIME = 0.025554000( 0.20%) +| TOTAL GRADIENT TIME = 5.878088000( 45.38%) +| TOTAL 1e GRADIENT TIME = 0.021082000( 1.20%) +| TOTAL 2e GRADIENT TIME = 4.505994000(34.78%) +| TOTAL EXC GRADIENT TIME = 0.683745000( 5.28%) +| TOTAL TIME = 12.954199000 ------------------------------------ -| Job cpu time: 0 days 0 hours 1 minutes 25.6 seconds. +| Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. @ Finish Output Timing Information -| Normal Termination. Task Finished on: Fri Jul 22 11:57:12 2022 +| Normal Termination. Task Finished on: Wed Mar 5 00:33:14 2025 diff --git a/test/saved/grad_rpsb_meoh_rhf_321g.out b/test/saved/grad_rpsb_meoh_rhf_321g.out index 3e2ba77e5..a2f24e998 100644 --- a/test/saved/grad_rpsb_meoh_rhf_321g.out +++ b/test/saved/grad_rpsb_meoh_rhf_321g.out @@ -1,58 +1,57 @@ - ********************************************************************************************************* - ** ** - ** 888888888888 ** - ** 8888888888888888 ** - ** 888888888888888888 ** - ** 888888888888888888 ** - ** 888888888888888 ** - ** 88888888888888888888 88888 8888: ** - ** 8888888888888888888888Z 88888 8888: ** - ** 888888888888888888888888? 88888 8888: ** - ** 8888888888888 8888888 888888 8888: ** - ** 88888888888 888888 8888: 88888 88888 888888888I 8888: 888888 ** - ** 8888888888 88888: 8888: 88888 88888 $888888888888 8888: 888888 ** - ** I8Z 88888 88888 8888: 88888 88888 .888888 8888 8888: 888888 ** - ** .8Z 88888 88888 8888: 88888 88888 $88888 8888:88888 ** - ** 8I 88888 .=88. .88888 8888: 88888 88888 88888 8888888888 ** - ** :8 88888 888888$8888$ 8888: 88888 88888 8888O 88888888888 ** - ** ,7 +88888. 8888888888. 8888: 88888 88888 888888 88888O888888 ** - ** $888888:. .8888888 88888....888888 88888 888888 8888 8888: 888888 ** - ** I8888888888888888888 888888888888888 88888 O888888888888O 8888: 888888 ** - ** O888888888888888888 88888888888888 88888 88888888888$ 8888: 888888 ** - ** 8888888Z 888 .8888I 88888 88888 8888888 8888: 888888 ** - ** ** - ** ** - ** Copyright (c) 2022 ** - ** Regents of the University of California San Diego ** - ** & Michigan State University ** - ** All Rights Reserved. ** - ** ** - ** This software is subject to the terms of the Mozilla Public License, v. 2.0. ** - ** ** - ********************************************************************************************************* - - Cite this work as: - Manathunga, M.; Shajan, A.; Giese, T. J.; Cruzeiro, V.W.D.; Smith, J.; Miao, Y.; He, X.; Ayers, K.; - Brothers, E.; Goetz, A.W.; Merz, K.M. QUICK-22.03 - University of California San Diego, CA and Michigan State University, East Lansing, MI, 2022 - - If you have any comments or queries, please send us an email for technical support: - quick.merzlab@gmail.com - -| TASK STARTS ON: Fri Jul 22 11:25:04 2022 +| ********************************************************************************************************* +| ** ** +| ** 888888888888 ** +| ** 8888888888888888 ** +| ** 888888888888888888 ** +| ** 888888888888888888 ** +| ** 888888888888888 ** +| ** 88888888888888888888 88888 8888: ** +| ** 8888888888888888888888Z 88888 8888: ** +| ** 888888888888888888888888? 88888 8888: ** +| ** 8888888888888 8888888 888888 8888: ** +| ** 88888888888 888888 8888: 88888 88888 888888888I 8888: 888888 ** +| ** 8888888888 88888: 8888: 88888 88888 $888888888888 8888: 888888 ** +| ** I8Z 88888 88888 8888: 88888 88888 .888888 8888 8888: 888888 ** +| ** .8Z 88888 88888 8888: 88888 88888 $88888 8888:88888 ** +| ** 8I 88888 .=88. .88888 8888: 88888 88888 88888 8888888888 ** +| ** :8 88888 888888$8888$ 8888: 88888 88888 8888O 88888888888 ** +| ** ,7 +88888. 8888888888. 8888: 88888 88888 888888 88888O888888 ** +| ** $888888:. .8888888 88888....888888 88888 888888 8888 8888: 888888 ** +| ** I8888888888888888888 888888888888888 88888 O888888888888O 8888: 888888 ** +| ** O888888888888888888 88888888888888 88888 88888888888$ 8888: 888888 ** +| ** 8888888Z 888 .8888I 88888 88888 8888888 8888: 888888 ** +| ** ** +| ** ** +| ** Copyright (c) 2024 ** +| ** Regents of the University of California San Diego ** +| ** & Michigan State University ** +| ** All Rights Reserved. ** +| ** ** +| ** This software is subject to the terms of the Mozilla Public License, v. 2.0. ** +| ** ** +| ********************************************************************************************************* +| +| Cite this work as: +| Manathunga, M.; Shajan, A.; Smith, J.; Miao, Y.; He, X.; Ayers, K.; Brothers, E.; Goetz, A.W.; Merz, K.M. +| QUICK-24.03 University of California San Diego, CA and Michigan State University, East Lansing, MI, 2024 +| +| If you have any comments or queries, please reach out to us on GitHub issues or discussion sections: +| https://github.com/merzlab/QUICK. +| +| TASK STARTS ON: Wed Mar 5 00:19:46 2025 | INPUT FILE : grad_rpsb_meoh_rhf_321g.in | OUTPUT FILE: grad_rpsb_meoh_rhf_321g.out | DATA FILE : grad_rpsb_meoh_rhf_321g.dat -| BASIS SET PATH: /home/madu/test-output-update/basis +| BASIS SET PATH: /scratch/vtripathy/QUICK/install_cuda/basis |------------ GPU INFORMATION --------------- -| CUDA ENABLED DEVICE : 3 +| CUDA ENABLED DEVICE : 1 | CUDA DEVICE IN USE : 0 -| CUDA DEVICE NAME : NVIDIA TITAN V -| CUDA DEVICE PM : 80 -| CUDA DEVICE CORE FREQ(GHZ) : 1.46 -| CUDA DEVICE MEMORY SIZE (MB): 12066 -| SUPPORTING CUDA VERSION : 7.0 +| CUDA DEVICE NAME : NVIDIA GeForce RTX 2080 +| CUDA DEVICE PM : 46 +| CUDA DEVICE CORE FREQ(GHZ) : 1.71 +| CUDA DEVICE MEMORY SIZE (MB): 7788 +| SUPPORTING CUDA VERSION : 7.5 |-------------------------------------------- @ Read Job And Atom @@ -76,10 +75,10 @@ BASIS SET PRIME = 0.100E-09 MATRIX ELEMENTS = 0.100E-09 BASIS FUNCTION = 0.100E-05 - GRADIENT CUTOFF = 0.100E-08 + GRADIENT CUTOFF = 0.100E-06 DENSITY MATRIX MAXIMUM RMS FOR CONVERGENCE = 0.100E-05 BASIS SET = 3-21G, TYPE = CARTESIAN -| BASIS FILE = /home/madu/test-output-update/basis/3-21G.BAS +| BASIS FILE = /scratch/vtripathy/QUICK/install_cuda/basis/3-21G.BAS @ Finish reading job @@ -106,7 +105,7 @@ TOTAL MOLECULAR CHARGE = 1 MULTIPLICITY = 1 TOTAL ATOM NUMBER = 54 NUMBER OF ATOM TYPES = 3 NUMBER OF HYDROGEN ATOM = 32 NUMBER OF NON-HYDROGEN ATOM = 22 - NUMBER OF EXTERNAL POINT CHARGES = 247 + NUMBER OF EXTERNAL POINT CHARGES = 246 NUMBER OF ELECTRONS = 164 -- INPUT GEOMETRY -- : @@ -412,7 +411,6 @@ 24.8174 34.6002 25.0520 0.0400 23.2168 33.7975 24.0219 -0.6830 22.6615 34.5422 24.2576 0.4180 - 0.0000 0.0000 0.0000 0.0000 ============== BASIS INFOS ============== BASIS FUNCTIONS = 262 @@ -429,27 +427,27 @@ | ------------------------------------------------------------------------------------------------------------------------ | NCYC ENERGY DELTA_E SCF_TIME DII_CYC DII_TIME O_TIME DIAG_TIME MAX_ERR RMS_CHG MAX_CHG | ------------------------------------------------------------------------------------------------------------------------ -| 1 -875.151103776 ------ 0.173 1 0.01 0.16 0.01 0.2483E+01 0.2650E-01 0.6940E+00 -| 2 -862.732907804 -.124182E+02 0.154 2 0.01 0.14 0.01 0.1241E+00 0.8341E-02 0.2459E+00 -| 3 -863.240622674 0.507715E+00 0.144 3 0.01 0.13 0.01 0.5839E-01 0.3359E-02 0.8635E-01 -| 4 -863.313688183 0.730655E-01 0.138 4 0.01 0.13 0.01 0.2758E-01 0.1510E-02 0.3676E-01 -| 5 -863.332517645 0.188295E-01 0.132 5 0.01 0.12 0.01 0.1066E-01 0.4731E-03 0.9895E-02 -| 6 -863.334538455 0.202081E-02 0.123 6 0.01 0.11 0.01 0.4101E-02 0.2362E-03 0.5185E-02 -| 7 -863.334969101 0.430646E-03 0.118 7 0.01 0.11 0.01 0.1307E-02 0.7792E-04 0.1777E-02 -| 8 -863.335011876 0.427744E-04 0.111 8 0.01 0.10 0.01 0.5354E-03 0.2658E-04 0.7427E-03 -| 9 -863.335017193 0.531701E-05 0.104 9 0.01 0.09 0.01 0.1720E-03 0.1078E-04 0.3013E-03 -| 10 -863.335018162 0.969478E-06 0.097 10 0.01 0.08 0.01 0.8421E-04 0.6388E-05 0.1401E-03 -| 11 -863.335018475 0.312636E-06 0.094 1 0.01 0.08 0.01 0.3270E-04 0.3896E-05 0.7797E-04 -| 12 -863.335018552 0.771770E-07 0.091 2 0.01 0.08 0.01 0.1395E-04 0.1124E-05 0.2529E-04 -| 13 -863.335018564 0.125119E-07 0.085 3 0.01 0.07 0.01 0.5337E-05 0.4443E-06 0.1037E-04 +| 1 -875.151103701 ------ 0.292 1 0.02 0.27 0.01 0.2483E+01 0.2650E-01 0.6941E+00 +| 2 -862.732908061 -.124182E+02 0.208 2 0.02 0.19 0.01 0.1241E+00 0.8341E-02 0.2459E+00 +| 3 -863.240622944 0.507715E+00 0.195 3 0.02 0.18 0.01 0.5839E-01 0.3359E-02 0.8635E-01 +| 4 -863.313688461 0.730655E-01 0.187 4 0.02 0.17 0.01 0.2758E-01 0.1510E-02 0.3676E-01 +| 5 -863.332517926 0.188295E-01 0.179 5 0.02 0.16 0.01 0.1066E-01 0.4731E-03 0.9895E-02 +| 6 -863.334538737 0.202081E-02 0.167 6 0.02 0.15 0.01 0.4101E-02 0.2362E-03 0.5185E-02 +| 7 -863.334969383 0.430646E-03 0.160 7 0.02 0.14 0.01 0.1307E-02 0.7792E-04 0.1777E-02 +| 8 -863.335012158 0.427744E-04 0.149 8 0.02 0.13 0.01 0.5354E-03 0.2658E-04 0.7427E-03 +| 9 -863.335017475 0.531725E-05 0.139 9 0.02 0.12 0.01 0.1720E-03 0.1078E-04 0.3013E-03 +| 10 -863.335018443 0.968560E-06 0.131 10 0.02 0.11 0.01 0.8421E-04 0.6388E-05 0.1401E-03 +| 11 -863.335018755 0.312169E-06 0.127 1 0.02 0.11 0.01 0.3270E-04 0.3896E-05 0.7797E-04 +| 12 -863.335018832 0.768946E-07 0.123 2 0.02 0.10 0.01 0.1395E-04 0.1124E-05 0.2529E-04 +| 13 -863.335018845 0.127543E-07 0.114 3 0.02 0.09 0.01 0.5337E-05 0.4444E-06 0.1037E-04 | ------------------------------------------------------------------------------------------------------------------------ | REACH CONVERGENCE AFTER 13 CYCLES -| MAX ERROR = 0.533679E-05 RMS CHANGE = 0.444340E-06 MAX CHANGE = 0.103724E-04 +| MAX ERROR = 0.533670E-05 RMS CHANGE = 0.444353E-06 MAX CHANGE = 0.103742E-04 | ----------------------------------------------- - ELECTRONIC ENERGY = -2551.604324279 + ELECTRONIC ENERGY = -2551.604324560 CORE_CORE REPULSION = 1688.269305715 EXT CHARGE REPULSION = -7.513193312 - TOTAL ENERGY = -863.335018564 + TOTAL ENERGY = -863.335018845 @ End Energy calculation @@ -460,168 +458,168 @@ ---------------------------------------- COORDINATE XYZ GRADIENT ---------------------------------------- - 1X 29.2806114360 -0.0026807716 - 1Y 29.3599982120 0.0029285184 - 1Z 35.5603207555 -0.0044370603 - 2X 28.8281292014 0.0033219535 - 2Y 29.5830110991 0.0025007962 - 2Z 34.1870420007 0.0173703617 - 3X 30.3117778247 -0.0010619301 - 3Y 29.6681695656 -0.0023771233 - 3Z 35.6325283410 -0.0022748339 - 4X 28.6637739089 -0.0011469496 - 4Y 29.9407900764 -0.0003796426 - 4Z 36.2283101565 -0.0009338472 - 5X 29.3358028902 -0.0027553019 - 5Y 29.0881770813 0.0036849258 - 5Z 33.4552874248 0.0039607614 - 6X 31.7827081070 0.0005556278 - 6Y 29.2350112025 0.0001477553 - 6Z 24.9594274260 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@@ -1252,8 +1250,8 @@ 208X 33.1107629685 -0.0000447323 208Y 34.3542551734 -0.0000368731 208Z 26.2395858638 0.0000564276 - 209X 33.5258240902 0.0010847836 - 209Y 34.0247378683 0.0010080460 + 209X 33.5258240902 0.0010847835 + 209Y 34.0247378683 0.0010080461 209Z 28.2360081362 -0.0012353953 210X 34.2265673637 -0.0007545404 210Y 34.2500023655 -0.0006581793 @@ -1273,7 +1271,7 @@ 215X 30.6616314814 0.0026684441 215Y 28.0632822230 -0.0022401650 215Z 38.6621279824 0.0056835186 - 216X 30.8071443826 -0.0020126283 + 216X 30.8071443826 -0.0020126282 216Y 29.0179596159 0.0006312131 216Z 38.6203853092 -0.0038854124 217X 21.5046896922 0.0004079585 @@ -1281,7 +1279,7 @@ 217Z 27.7325220578 0.0002404500 218X 21.7151553583 0.0001440973 218Y 33.1553475919 -0.0000385728 - 218Z 28.0537637723 0.0000746810 + 218Z 28.0537637723 0.0000746811 219X 21.9758799582 0.0001127981 219Y 34.8598794320 -0.0000835974 219Z 28.4382900717 0.0000639089 @@ -1306,12 +1304,12 @@ 226X 25.7538592767 0.0000305557 226Y 26.0373710583 0.0000675695 226Z 24.6108297894 0.0000629904 - 227X 24.8762087696 -0.0007879413 - 227Y 26.3267030604 -0.0012188649 - 227Z 26.4661657411 -0.0010465198 + 227X 24.8762087696 -0.0007879414 + 227Y 26.3267030604 -0.0012188648 + 227Z 26.4661657411 -0.0010465199 228X 24.1275930925 0.0006094586 - 228Y 26.8209527182 0.0006986612 - 228Z 26.8081547372 0.0006272365 + 228Y 26.8209527182 0.0006986611 + 228Z 26.8081547372 0.0006272366 229X 36.1792852628 -0.0002762078 229Y 24.1075363709 0.0002200480 229Z 29.2435805732 0.0000966933 @@ -1343,11 +1341,11 @@ 238Y 36.2093634651 -0.0001830594 238Z 36.7742700082 -0.0000893404 239X 26.4624885808 -0.0013135383 - 239Y 34.4985363844 0.0065414312 - 239Z 35.9044926618 0.0034897177 + 239Y 34.4985363844 0.0065414311 + 239Z 35.9044926618 0.0034897176 240X 25.5969337947 0.0018508761 - 240Y 34.4743186126 -0.0039574549 - 240Z 35.4715156787 -0.0018773906 + 240Y 34.4743186126 -0.0039574548 + 240Z 35.4715156787 -0.0018773905 241X 24.5507215848 0.0001756381 241Y 34.2713504571 -0.0002282668 241Z 24.0476419064 0.0003754762 @@ -1355,20 +1353,17 @@ 242Y 35.1176799517 -0.0000546955 242Z 23.3695714146 0.0000812138 243X 25.2528131784 0.0000477561 - 243Y 33.4948661978 -0.0000594340 + 243Y 33.4948661978 -0.0000594339 243Z 23.7439291732 0.0001231844 244X 24.8173983752 0.0000508944 244Y 34.6001815522 -0.0000938421 244Z 25.0520447531 0.0001141069 - 245X 23.2168198029 -0.0010574117 + 245X 23.2168198029 -0.0010574116 245Y 33.7975101009 0.0007078704 245Z 24.0219198444 -0.0015449394 246X 22.6614845505 0.0006042525 246Y 34.5421675478 -0.0004639184 246Z 24.2576170724 0.0007942118 - 247X 0.0000000000 0.0000000000 - 247Y 0.0000000000 0.0000000000 - 247Z 0.0000000000 0.0000000000 ---------------------------------------- @ End Gradient Calculation @@ -1444,20 +1439,20 @@ @ Output Timing Information ------------- TIMING --------------- -| INITIAL GUESS TIME = 0.741184000( 7.93%) -| TOTAL SCF TIME = 1.610539000( 17.23%) -| TOTAL OP TIME = 1.440547000( 15.41%) -| TOTAL 1e TIME = 0.047198000( 0.51%) -| TOTAL 2e TIME = 1.332711000( 14.26%) -| TOTAL DII TIME = 0.167789000( 1.80%) -| TOTAL DIAG TIME = 0.078947000( 0.84%) -| TOTAL GRADIENT TIME = 1.504576000( 16.10%) -| TOTAL 1e GRADIENT TIME = 0.297941000( 3.65%) -| TOTAL 2e GRADIENT TIME = 1.161434000(12.43%) -| TOTAL TIME = 9.346128000 +| INITIAL GUESS TIME = 0.606584000( 12.44%) +| TOTAL SCF TIME = 2.288705000( 46.94%) +| TOTAL OP TIME = 2.030767000( 41.65%) +| TOTAL 1e TIME = 0.117514000( 2.41%) +| TOTAL 2e TIME = 1.785642000( 36.62%) +| TOTAL DII TIME = 0.256777000( 5.27%) +| TOTAL DIAG TIME = 0.154723000( 3.17%) +| TOTAL GRADIENT TIME = 1.484618000( 30.45%) +| TOTAL 1e GRADIENT TIME = 0.174841000( 5.76%) +| TOTAL 2e GRADIENT TIME = 1.201913000(24.65%) +| TOTAL TIME = 4.876150000 ------------------------------------ -| Job cpu time: 0 days 0 hours 0 minutes 9.3 seconds. +| Job cpu time: 0 days 0 hours 0 minutes 4.9 seconds. @ Finish Output Timing Information -| Normal Termination. Task Finished on: Fri Jul 22 11:25:13 2022 +| Normal Termination. Task Finished on: Wed Mar 5 00:19:51 2025 diff --git a/test/saved/grad_rpsb_meoh_rhf_sto3g.out b/test/saved/grad_rpsb_meoh_rhf_sto3g.out index 67c56c5e7..650c3f3ca 100644 --- a/test/saved/grad_rpsb_meoh_rhf_sto3g.out +++ b/test/saved/grad_rpsb_meoh_rhf_sto3g.out @@ -1,49 +1,58 @@ - ********************************************************************************************************* - ** ** - ** 888888888888 ** - ** 8888888888888888 ** - ** 888888888888888888 ** - ** 888888888888888888 ** - ** 888888888888888 ** - ** 88888888888888888888 88888 8888: ** - ** 8888888888888888888888Z 88888 8888: ** - ** 888888888888888888888888? 88888 8888: ** - ** 8888888888888 8888888 888888 8888: ** - ** 88888888888 888888 8888: 88888 88888 888888888I 8888: 888888 ** - ** 8888888888 88888: 8888: 88888 88888 $888888888888 8888: 888888 ** - ** I8Z 88888 88888 8888: 88888 88888 .888888 8888 8888: 888888 ** - ** .8Z 88888 88888 8888: 88888 88888 $88888 8888:88888 ** - ** 8I 88888 .=88. .88888 8888: 88888 88888 88888 8888888888 ** - ** :8 88888 888888$8888$ 8888: 88888 88888 8888O 88888888888 ** - ** ,7 +88888. 8888888888. 8888: 88888 88888 888888 88888O888888 ** - ** $888888:. .8888888 88888....888888 88888 888888 8888 8888: 888888 ** - ** I8888888888888888888 888888888888888 88888 O888888888888O 8888: 888888 ** - ** O888888888888888888 88888888888888 88888 88888888888$ 8888: 888888 ** - ** 8888888Z 888 .8888I 88888 88888 8888888 8888: 888888 ** - ** ** - ** ** - ** Copyright (c) 2022 ** - ** Regents of the University of California San Diego ** - ** & Michigan State University ** - ** All Rights Reserved. ** - ** ** - ** This software is subject to the terms of the Mozilla Public License, v. 2.0. ** - ** ** - ********************************************************************************************************* - - Cite this work as: - Manathunga, M.; Shajan, A.; Giese, T. J.; Cruzeiro, V.W.D.; Smith, J.; Miao, Y.; He, X.; Ayers, K.; - Brothers, E.; Goetz, A.W.; Merz, K.M. QUICK-22.03 - University of California San Diego, CA and Michigan State University, East Lansing, MI, 2022 - - If you have any comments or queries, please send us an email for technical support: - quick.merzlab@gmail.com - -| TASK STARTS ON: Fri Jul 22 11:57:13 2022 +| ********************************************************************************************************* +| ** ** +| ** 888888888888 ** +| ** 8888888888888888 ** +| ** 888888888888888888 ** +| ** 888888888888888888 ** +| ** 888888888888888 ** +| ** 88888888888888888888 88888 8888: ** +| ** 8888888888888888888888Z 88888 8888: ** +| ** 888888888888888888888888? 88888 8888: ** +| ** 8888888888888 8888888 888888 8888: ** +| ** 88888888888 888888 8888: 88888 88888 888888888I 8888: 888888 ** +| ** 8888888888 88888: 8888: 88888 88888 $888888888888 8888: 888888 ** +| ** I8Z 88888 88888 8888: 88888 88888 .888888 8888 8888: 888888 ** +| ** .8Z 88888 88888 8888: 88888 88888 $88888 8888:88888 ** +| ** 8I 88888 .=88. .88888 8888: 88888 88888 88888 8888888888 ** +| ** :8 88888 888888$8888$ 8888: 88888 88888 8888O 88888888888 ** +| ** ,7 +88888. 8888888888. 8888: 88888 88888 888888 88888O888888 ** +| ** $888888:. .8888888 88888....888888 88888 888888 8888 8888: 888888 ** +| ** I8888888888888888888 888888888888888 88888 O888888888888O 8888: 888888 ** +| ** O888888888888888888 88888888888888 88888 88888888888$ 8888: 888888 ** +| ** 8888888Z 888 .8888I 88888 88888 8888888 8888: 888888 ** +| ** ** +| ** ** +| ** Copyright (c) 2024 ** +| ** Regents of the University of California San Diego ** +| ** & Michigan State University ** +| ** All Rights Reserved. ** +| ** ** +| ** This software is subject to the terms of the Mozilla Public License, v. 2.0. ** +| ** ** +| ********************************************************************************************************* +| +| Cite this work as: +| Manathunga, M.; Shajan, A.; Smith, J.; Miao, Y.; He, X.; Ayers, K.; Brothers, E.; Goetz, A.W.; Merz, K.M. +| QUICK-24.03 University of California San Diego, CA and Michigan State University, East Lansing, MI, 2024 +| +| If you have any comments or queries, please reach out to us on GitHub issues or discussion sections: +| https://github.com/merzlab/QUICK. +| +| TASK STARTS ON: Tue Mar 4 23:58:40 2025 | INPUT FILE : grad_rpsb_meoh_rhf_sto3g.in | OUTPUT FILE: grad_rpsb_meoh_rhf_sto3g.out | DATA FILE : grad_rpsb_meoh_rhf_sto3g.dat -| BASIS SET PATH: /home/madu/test-output-update/basis +| BASIS SET PATH: /scratch/vtripathy/QUICK/install_cuda/basis + +|------------ GPU INFORMATION --------------- +| CUDA ENABLED DEVICE : 1 +| CUDA DEVICE IN USE : 0 +| CUDA DEVICE NAME : NVIDIA GeForce RTX 2080 +| CUDA DEVICE PM : 46 +| CUDA DEVICE CORE FREQ(GHZ) : 1.71 +| CUDA DEVICE MEMORY SIZE (MB): 7788 +| SUPPORTING CUDA VERSION : 7.5 +|-------------------------------------------- @ Read Job And Atom @@ -66,10 +75,10 @@ BASIS SET PRIME = 0.100E-09 MATRIX ELEMENTS = 0.100E-09 BASIS FUNCTION = 0.100E-05 - GRADIENT CUTOFF = 0.100E-08 + GRADIENT CUTOFF = 0.100E-06 DENSITY MATRIX MAXIMUM RMS FOR CONVERGENCE = 0.100E-05 BASIS SET = STO-3G, TYPE = CARTESIAN -| BASIS FILE = /home/madu/test-output-update/basis/STO-3G.BAS +| BASIS FILE = /scratch/vtripathy/QUICK/install_cuda/basis/STO-3G.BAS @ Finish reading job @@ -96,7 +105,7 @@ TOTAL MOLECULAR CHARGE = 1 MULTIPLICITY = 1 TOTAL ATOM NUMBER = 54 NUMBER OF ATOM TYPES = 3 NUMBER OF HYDROGEN ATOM = 32 NUMBER OF NON-HYDROGEN ATOM = 22 - NUMBER OF EXTERNAL POINT CHARGES = 247 + NUMBER OF EXTERNAL POINT CHARGES = 246 NUMBER OF ELECTRONS = 164 -- INPUT GEOMETRY -- : @@ -402,7 +411,6 @@ 24.8174 34.6002 25.0520 0.0400 23.2168 33.7975 24.0219 -0.6830 22.6615 34.5422 24.2576 0.4180 - 0.0000 0.0000 0.0000 0.0000 ============== BASIS INFOS ============== BASIS FUNCTIONS = 142 @@ -419,26 +427,26 @@ | ------------------------------------------------------------------------------------------------------------------------ | NCYC ENERGY DELTA_E SCF_TIME DII_CYC DII_TIME O_TIME DIAG_TIME MAX_ERR RMS_CHG MAX_CHG | ------------------------------------------------------------------------------------------------------------------------ -| 1 -857.183594120 ------ 2.401 1 0.11 2.29 0.00 0.1651E+01 0.7149E-01 0.1259E+01 -| 2 -857.057340050 -.126254E+00 5.284 2 0.11 5.18 0.00 0.1230E+00 0.1601E-01 0.2968E+00 -| 3 -857.689176443 0.631836E+00 4.828 3 0.11 4.72 0.00 0.5188E-01 0.5316E-02 0.1231E+00 -| 4 -857.761135400 0.719590E-01 4.483 4 0.11 4.37 0.00 0.2418E-01 0.2148E-02 0.5459E-01 -| 5 -857.774221215 0.130858E-01 4.184 5 0.11 4.08 0.00 0.1020E-01 0.6191E-03 0.2045E-01 -| 6 -857.775597408 0.137619E-02 3.770 6 0.11 3.66 0.00 0.3707E-02 0.3913E-03 0.1014E-01 -| 7 -857.775932145 0.334737E-03 3.588 7 0.11 3.48 0.00 0.1814E-02 0.1116E-03 0.3452E-02 -| 8 -857.775963873 0.317281E-04 3.212 8 0.11 3.10 0.00 0.3937E-03 0.4201E-04 0.1000E-02 -| 9 -857.775968041 0.416746E-05 2.908 9 0.11 2.80 0.00 0.1330E-03 0.1993E-04 0.4651E-03 -| 10 -857.775968830 0.789143E-06 2.675 10 0.11 2.57 0.00 0.7284E-04 0.1061E-04 0.2821E-03 -| 11 -857.775969000 0.170423E-06 2.464 1 0.11 2.35 0.00 0.2128E-04 0.4008E-05 0.8449E-04 -| 12 -857.775969018 0.174418E-07 2.204 2 0.11 2.10 0.00 0.6952E-05 0.9971E-06 0.2016E-04 +| 1 -857.183594104 ------ 0.278 1 0.01 0.27 0.01 0.1651E+01 0.7149E-01 0.1259E+01 +| 2 -857.057339508 -.126255E+00 0.196 2 0.01 0.19 0.01 0.1230E+00 0.1601E-01 0.2968E+00 +| 3 -857.689175970 0.631836E+00 0.182 3 0.01 0.17 0.01 0.5188E-01 0.5316E-02 0.1231E+00 +| 4 -857.761134909 0.719589E-01 0.173 4 0.01 0.16 0.01 0.2418E-01 0.2148E-02 0.5459E-01 +| 5 -857.774220717 0.130858E-01 0.164 5 0.01 0.15 0.01 0.1020E-01 0.6191E-03 0.2045E-01 +| 6 -857.775596910 0.137619E-02 0.154 6 0.01 0.14 0.01 0.3707E-02 0.3913E-03 0.1014E-01 +| 7 -857.775931646 0.334736E-03 0.150 7 0.01 0.14 0.01 0.1814E-02 0.1116E-03 0.3452E-02 +| 8 -857.775963374 0.317280E-04 0.142 8 0.01 0.13 0.01 0.3937E-03 0.4201E-04 0.1000E-02 +| 9 -857.775967541 0.416746E-05 0.133 9 0.01 0.12 0.01 0.1330E-03 0.1993E-04 0.4651E-03 +| 10 -857.775968330 0.789153E-06 0.127 10 0.01 0.12 0.01 0.7284E-04 0.1061E-04 0.2821E-03 +| 11 -857.775968501 0.170426E-06 0.122 1 0.01 0.11 0.01 0.2128E-04 0.4008E-05 0.8448E-04 +| 12 -857.775968518 0.174432E-07 0.115 2 0.01 0.10 0.01 0.6952E-05 0.9971E-06 0.2016E-04 | ------------------------------------------------------------------------------------------------------------------------ | REACH CONVERGENCE AFTER 12 CYCLES -| MAX ERROR = 0.695241E-05 RMS CHANGE = 0.997065E-06 MAX CHANGE = 0.201569E-04 +| MAX ERROR = 0.695181E-05 RMS CHANGE = 0.997068E-06 MAX CHANGE = 0.201571E-04 | ----------------------------------------------- - ELECTRONIC ENERGY = -2546.045274732 + ELECTRONIC ENERGY = -2546.045274233 CORE_CORE REPULSION = 1688.269305715 EXT CHARGE REPULSION = -7.513193312 - TOTAL ENERGY = -857.775969018 + TOTAL ENERGY = -857.775968518 @ End Energy calculation @@ -449,168 +457,168 @@ ---------------------------------------- COORDINATE XYZ GRADIENT 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39.9729697025 -0.0002662495 213X 29.7447763914 -0.0000368581 - 213Y 26.7485383826 0.0001048635 + 213Y 26.7485383826 0.0001048636 213Z 39.9696391922 -0.0001947545 214X 30.6706568721 -0.0000584607 214Y 28.0537991623 0.0000496658 214Z 40.7293780203 -0.0001819234 - 215X 30.6616314814 0.0024567386 - 215Y 28.0632822230 -0.0020241520 - 215Z 38.6621279824 0.0053566796 + 215X 30.6616314814 0.0024567387 + 215Y 28.0632822230 -0.0020241521 + 215Z 38.6621279824 0.0053566798 216X 30.8071443826 -0.0018169486 216Y 29.0179596159 0.0005937477 - 216Z 38.6203853092 -0.0036299030 + 216Z 38.6203853092 -0.0036299031 217X 21.5046896922 0.0003744504 217Y 34.1758631698 -0.0002014144 217Z 27.7325220578 0.0002399635 @@ -1277,12 +1285,12 @@ 220X 21.9565536567 0.0000905013 220Y 34.3259452213 -0.0000561439 220Z 26.7521355629 0.0000738493 - 221X 20.1102858057 -0.0014093180 + 221X 20.1102858057 -0.0014093179 221Y 34.4038078272 0.0006629030 221Z 27.6781975736 -0.0008094246 222X 19.7194402959 0.0009361036 222Y 34.0314484988 -0.0003691095 - 222Z 28.4758153045 0.0004421164 + 222Z 28.4758153045 0.0004421165 223X 24.8151160050 0.0001774139 223Y 26.3747593941 0.0002277648 223Z 25.0526166831 0.0002899810 @@ -1295,12 +1303,12 @@ 226X 25.7538592767 0.0000353844 226Y 26.0373710583 0.0000648641 226Z 24.6108297894 0.0000802139 - 227X 24.8762087696 -0.0009969986 - 227Y 26.3267030604 -0.0013392832 - 227Z 26.4661657411 -0.0014219094 - 228X 24.1275930925 0.0007587478 - 228Y 26.8209527182 0.0007559903 - 228Z 26.8081547372 0.0008627957 + 227X 24.8762087696 -0.0009969985 + 227Y 26.3267030604 -0.0013392831 + 227Z 26.4661657411 -0.0014219095 + 228X 24.1275930925 0.0007587477 + 228Y 26.8209527182 0.0007559902 + 228Z 26.8081547372 0.0008627958 229X 36.1792852628 -0.0002669236 229Y 24.1075363709 0.0002039824 229Z 29.2435805732 0.0001094270 @@ -1312,18 +1320,18 @@ 231Z 28.5323804588 0.0000386917 232X 35.1593460049 -0.0000777130 232Y 23.9242794669 0.0000723965 - 232Z 29.5816035190 0.0000331180 - 233X 37.0155648267 0.0013169762 + 232Z 29.5816035190 0.0000331181 + 233X 37.0155648267 0.0013169761 233Y 24.4183024347 -0.0008456905 - 233Z 30.3398001769 -0.0003628006 + 233Z 30.3398001769 -0.0003628007 234X 37.2801075269 -0.0007068383 234Y 23.5914096615 0.0005110735 234Z 30.7542221285 0.0001663560 235X 26.3156941796 0.0002138650 - 235Y 35.3367143884 -0.0007564686 + 235Y 35.3367143884 -0.0007564687 235Z 37.0317653979 -0.0004821098 236X 27.2860064837 0.0000176563 - 236Y 35.6747073843 -0.0001920123 + 236Y 35.6747073843 -0.0001920124 236Z 37.3946374656 -0.0001220827 237X 25.8097117509 0.0000771711 237Y 34.8065078880 -0.0001701690 @@ -1331,16 +1339,16 @@ 238X 25.7173204839 0.0000589548 238Y 36.2093634651 -0.0001733343 238Z 36.7742700082 -0.0000889648 - 239X 26.4624885808 -0.0015730072 - 239Y 34.4985363844 0.0060018843 + 239X 26.4624885808 -0.0015730073 + 239Y 34.4985363844 0.0060018845 239Z 35.9044926618 0.0033154326 - 240X 25.5969337947 0.0018694181 - 240Y 34.4743186126 -0.0035054565 + 240X 25.5969337947 0.0018694182 + 240Y 34.4743186126 -0.0035054566 240Z 35.4715156787 -0.0017069271 241X 24.5507215848 0.0001621226 - 241Y 34.2713504571 -0.0001946475 + 241Y 34.2713504571 -0.0001946474 241Z 24.0476419064 0.0003510862 - 242X 24.6639625134 0.0000313442 + 242X 24.6639625134 0.0000313441 242Y 35.1176799517 -0.0000484233 242Z 23.3695714146 0.0000780699 243X 25.2528131784 0.0000432439 @@ -1349,15 +1357,12 @@ 244X 24.8173983752 0.0000491470 244Y 34.6001815522 -0.0000786073 244Z 25.0520447531 0.0001076476 - 245X 23.2168198029 -0.0009429669 + 245X 23.2168198029 -0.0009429668 245Y 33.7975101009 0.0006411020 - 245Z 24.0219198444 -0.0014571473 - 246X 22.6614845505 0.0005532939 + 245Z 24.0219198444 -0.0014571472 + 246X 22.6614845505 0.0005532938 246Y 34.5421675478 -0.0004258873 246Z 24.2576170724 0.0007625192 - 247X 0.0000000000 0.0000000000 - 247Y 0.0000000000 0.0000000000 - 247Z 0.0000000000 0.0000000000 ---------------------------------------- @ End Gradient Calculation @@ -1433,20 +1438,20 @@ @ Output Timing Information ------------- TIMING --------------- -| INITIAL GUESS TIME = 0.857110000( 1.07%) -| TOTAL SCF TIME = 42.336510000( 52.74%) -| TOTAL OP TIME = 41.034099000( 51.12%) -| TOTAL 1e TIME = 0.337184000( 0.42%) -| TOTAL 2e TIME = 40.357536000( 50.28%) -| TOTAL DII TIME = 1.301844000( 1.62%) -| TOTAL DIAG TIME = 0.056227000( 0.07%) -| TOTAL GRADIENT TIME = 37.225225000( 46.37%) -| TOTAL 1e GRADIENT TIME = 0.290409000( 2.31%) -| TOTAL 2e GRADIENT TIME = 35.369532000(44.06%) -| TOTAL TIME = 80.273520000 +| INITIAL GUESS TIME = 0.605978000( 13.36%) +| TOTAL SCF TIME = 2.028688000( 44.72%) +| TOTAL OP TIME = 1.907596000( 42.05%) +| TOTAL 1e TIME = 0.091852000( 2.02%) +| TOTAL 2e TIME = 1.721435000( 37.95%) +| TOTAL DII TIME = 0.120770000( 2.66%) +| TOTAL DIAG TIME = 0.085693000( 1.89%) +| TOTAL GRADIENT TIME = 1.426282000( 31.44%) +| TOTAL 1e GRADIENT TIME = 0.171004000( 5.36%) +| TOTAL 2e GRADIENT TIME = 1.182141000(26.06%) +| TOTAL TIME = 4.536601000 ------------------------------------ -| Job cpu time: 0 days 0 hours 1 minutes 20.3 seconds. +| Job cpu time: 0 days 0 hours 0 minutes 4.5 seconds. @ Finish Output Timing Information -| Normal Termination. Task Finished on: Fri Jul 22 11:58:33 2022 +| Normal Termination. Task Finished on: Tue Mar 4 23:58:44 2025