From cb252ca4795bf55960c3db2174768c4eb7dab32d Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Thu, 5 Mar 2026 16:23:01 +0100 Subject: [PATCH] Add CI test inputs for 64 H2O --- benchmarks/CI/H2O-64_md.inp | 265 +++++++++++++++++++++++++++++++ benchmarks/CI/H2O-64_md_elpa.inp | 265 +++++++++++++++++++++++++++++++ 2 files changed, 530 insertions(+) create mode 100644 benchmarks/CI/H2O-64_md.inp create mode 100644 benchmarks/CI/H2O-64_md_elpa.inp diff --git a/benchmarks/CI/H2O-64_md.inp b/benchmarks/CI/H2O-64_md.inp new file mode 100644 index 0000000000..1fc224378b --- /dev/null +++ b/benchmarks/CI/H2O-64_md.inp @@ -0,0 +1,265 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY ScaLAPACK + PRINT_LEVEL low + PROJECT H2O-64_md + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 4 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 480 + REL_CUTOFF 60 + &END MGRID + &PRINT + &HIRSHFELD off + &END HIRSHFELD + &MULLIKEN off + &END MULLIKEN + &END PRINT + &QS + EPS_DEFAULT 1.0E-14 + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 + SCF_GUESS atomic + &OT on + MINIMIZER CG + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF on + EPS_SCF 1.0E-7 + MAX_SCF 3 + &END OUTER_SCF + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 12.4138 12.4138 12.4138 + &END CELL + # 64 H2O (TIP5P,1bar,300K) a = 12.4138 + &COORD + O 12.235322 1.376642 10.869880 + O 6.445390 3.706940 8.650794 + O 0.085977 2.181322 8.276663 + O 12.052554 2.671366 2.147199 + O 12.250036 4.190930 12.092014 + O 7.187422 0.959062 4.733469 + O 8.346457 7.210040 4.667644 + O 12.361546 11.527875 8.106887 + O 3.299984 4.440816 9.193275 + O 2.855829 3.759909 6.552815 + O 1.392494 6.362753 0.586172 + O 1.858645 8.694013 2.068738 + O 3.770231 12.094519 8.652183 + O 6.432508 3.669828 2.772418 + O 1.998724 1.820217 4.876440 + O 8.248581 2.404730 6.931303 + O 5.753814 3.360029 12.461534 + O 11.322212 5.649239 2.236798 + O 4.277318 2.113956 10.590808 + O 5.405015 3.349247 5.484702 + O 6.493278 11.869958 0.684912 + O 3.275250 2.346576 2.425241 + O 7.981003 6.352512 7.507970 + O 5.985990 6.512854 12.194648 + O 10.636714 11.856872 12.209540 + O 9.312283 3.670384 3.508594 + O 1.106885 5.830301 6.638695 + O 8.008007 3.326363 10.869818 + O 12.403000 9.687405 11.761901 + O 4.219782 7.085315 8.153470 + O 3.781557 8.203821 11.563272 + O 11.088898 4.532081 7.809475 + O 10.387548 8.408890 1.017882 + O 1.979016 6.418091 10.374159 + O 4.660547 0.549666 5.617403 + O 8.745880 12.256257 8.089383 + O 2.662041 10.489890 0.092980 + O 7.241661 10.471815 4.226946 + O 2.276827 0.276647 10.810417 + O 8.887733 0.946877 1.333885 + O 1.943554 8.088552 7.567650 + O 9.667942 8.056759 9.868847 + O 10.905491 8.339638 6.484782 + O 3.507733 4.862402 1.557439 + O 8.010457 8.642846 12.055969 + O 8.374446 10.035932 6.690309 + O 5.635247 6.076875 5.563993 + O 11.728434 1.601906 5.079475 + O 9.771134 9.814114 3.548703 + O 3.944355 10.563450 4.687536 + O 0.890357 6.382287 4.065806 + O 6.862447 6.425182 2.488202 + O 3.813963 6.595122 3.762649 + O 6.562448 8.295463 8.807182 + O 9.809455 0.143325 3.886553 + O 4.117074 11.661225 2.221679 + O 5.295317 8.735561 2.763183 + O 9.971999 5.379339 5.340378 + O 12.254708 8.643874 3.957116 + O 2.344274 10.761274 6.829162 + O 7.013416 0.643488 10.518797 + O 5.152349 10.233624 10.359388 + O 11.184278 5.884064 10.298279 + O 12.252335 8.974142 9.070831 + H 12.415139 2.233125 11.257611 + H 11.922476 1.573799 9.986994 + H 5.608192 3.371543 8.971482 + H 6.731226 3.060851 8.004962 + H -0.169205 1.565594 7.589645 + H -0.455440 2.954771 8.118939 + H 12.125168 2.826463 1.205443 + H 12.888828 2.969761 2.504745 + H 11.553255 4.386613 11.465566 + H 12.818281 4.960808 12.067151 + H 7.049495 1.772344 4.247898 + H 6.353019 0.798145 5.174047 + H 7.781850 7.384852 5.420566 + H 9.103203 6.754017 5.035898 + H 12.771232 11.788645 8.931744 + H 12.018035 10.650652 8.276334 + H 3.557245 3.792529 9.848846 + H 2.543844 4.884102 9.577958 + H 2.320235 4.521250 6.329813 + H 2.872128 3.749963 7.509824 + H 1.209685 7.121391 1.140501 + H 2.238885 6.038801 0.894245 + H 2.763109 8.856353 2.336735 + H 1.329379 9.047369 2.783755 + H 4.315639 11.533388 9.203449 + H 3.098742 12.433043 9.244412 + H 5.987369 3.448974 3.590530 + H 5.813096 3.419344 2.086985 + H 1.057126 1.675344 4.969379 + H 2.248496 2.292119 5.670892 + H 8.508264 1.653337 7.464411 + H 8.066015 2.034597 6.067646 + H 5.197835 2.915542 11.821572 + H 6.630900 3.329981 12.079371 + H 10.788986 6.436672 2.127933 + H 11.657923 5.463602 1.359832 + H 3.544476 1.634958 10.977765 + H 4.755770 1.455054 10.087655 + H 4.465371 3.375459 5.665294 + H 5.682663 4.264430 5.524498 + H 6.174815 11.778676 1.582954 + H 5.713640 12.089924 0.174999 + H 3.476076 1.498708 2.028983 + H 2.730229 2.134295 3.182949 + H 7.119624 5.936450 7.474030 + H 8.536492 5.799405 6.958665 + H 5.909499 5.717477 11.667621 + H 6.125402 6.196758 13.087330 + H 11.203499 12.513536 11.804844 + H 10.260930 12.300153 12.970145 + H 9.985036 3.927685 2.878172 + H 8.545584 3.468329 2.972331 + H 1.399882 6.620092 7.093246 + H 0.963561 6.112523 5.735345 + H 8.067363 3.674002 9.979955 + H 8.000737 2.375959 10.756190 + H 11.821629 10.402510 12.020482 + H 12.206854 8.983242 12.379892 + H 3.461473 7.606485 7.889688 + H 3.844478 6.304711 8.560946 + H 3.179884 7.585614 11.148494 + H 4.401957 7.652030 12.039573 + H 11.573777 5.053211 7.169515 + H 10.342076 4.186083 7.320831 + H 10.065640 8.919194 1.760981 + H 9.629585 8.322499 0.439729 + H 1.396302 6.546079 9.625630 + H 1.405516 6.479759 11.138049 + H 4.024008 1.232518 5.405828 + H 4.736858 0.579881 6.571077 + H 9.452293 12.313381 8.732772 + H 8.976559 11.502788 7.545965 + H 1.834701 10.012311 0.153462 + H 3.295197 9.836403 -0.204175 + H 7.056724 11.401702 4.095264 + H 6.499038 10.020287 3.825865 + H 1.365541 0.487338 11.013887 + H 2.501591 -0.428131 11.417871 + H 8.644279 1.812362 1.005409 + H 8.142674 0.388030 1.112955 + H 1.272659 8.365063 8.191888 + H 2.142485 8.877768 7.063867 + H 8.961493 7.826192 9.265523 + H 9.227102 8.487654 10.601118 + H 10.150144 7.758934 6.392768 + H 10.596082 9.187988 6.167290 + H 3.463106 4.096188 2.129414 + H 3.919461 4.539801 0.755791 + H 7.418998 9.394959 12.028876 + H 7.430413 7.883095 12.106546 + H 7.972905 10.220334 5.841196 + H 7.675111 9.631498 7.203725 + H 5.332446 6.381336 6.419473 + H 5.000025 6.434186 4.943466 + H 11.575078 2.271167 4.412540 + H 11.219802 0.847030 4.783357 + H 8.865342 9.721516 3.843998 + H 10.000732 10.719285 3.758898 + H 3.186196 10.476397 5.265333 + H 4.407331 11.335128 5.013723 + H 0.558187 7.255936 3.859331 + H 0.341672 5.789383 3.552346 + H 7.459933 6.526049 3.229193 + H 6.696228 5.483739 2.440372 + H 3.864872 6.313007 2.849385 + H 2.876419 6.621201 3.953862 + H 5.631529 8.079145 8.753997 + H 7.003296 7.568245 8.367822 + H 9.615413 0.527902 3.031755 + H 8.962985 0.109366 4.332162 + H 3.825854 11.139182 1.474087 + H 4.063988 11.063232 2.967211 + H 5.784391 7.914558 2.708486 + H 4.780461 8.655167 3.566110 + H 10.880659 5.444664 5.046607 + H 9.593331 4.687991 4.797350 + H 11.562317 8.960134 3.376765 + H 11.926084 8.816948 4.839320 + H 2.856874 11.297981 7.433660 + H 1.492332 11.195517 6.786033 + H 7.145820 0.090200 9.749009 + H 7.227275 0.077690 11.260665 + H 4.662021 9.538430 10.798155 + H 5.994537 9.833472 10.142985 + H 10.544299 6.595857 10.301445 + H 11.281750 5.653082 9.374494 + H 12.103020 8.841164 10.006916 + H 11.491592 8.576221 8.647557 + &END COORD + &KIND H + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/benchmarks/CI/H2O-64_md_elpa.inp b/benchmarks/CI/H2O-64_md_elpa.inp new file mode 100644 index 0000000000..d453ae61fe --- /dev/null +++ b/benchmarks/CI/H2O-64_md_elpa.inp @@ -0,0 +1,265 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY ELPA + PRINT_LEVEL low + PROJECT H2O-64_md + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 4 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 480 + REL_CUTOFF 60 + &END MGRID + &PRINT + &HIRSHFELD off + &END HIRSHFELD + &MULLIKEN off + &END MULLIKEN + &END PRINT + &QS + EPS_DEFAULT 1.0E-14 + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 + SCF_GUESS atomic + &OT on + MINIMIZER CG + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF on + EPS_SCF 1.0E-7 + MAX_SCF 3 + &END OUTER_SCF + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 12.4138 12.4138 12.4138 + &END CELL + # 64 H2O (TIP5P,1bar,300K) a = 12.4138 + &COORD + O 12.235322 1.376642 10.869880 + O 6.445390 3.706940 8.650794 + O 0.085977 2.181322 8.276663 + O 12.052554 2.671366 2.147199 + O 12.250036 4.190930 12.092014 + O 7.187422 0.959062 4.733469 + O 8.346457 7.210040 4.667644 + O 12.361546 11.527875 8.106887 + O 3.299984 4.440816 9.193275 + O 2.855829 3.759909 6.552815 + O 1.392494 6.362753 0.586172 + O 1.858645 8.694013 2.068738 + O 3.770231 12.094519 8.652183 + O 6.432508 3.669828 2.772418 + O 1.998724 1.820217 4.876440 + O 8.248581 2.404730 6.931303 + O 5.753814 3.360029 12.461534 + O 11.322212 5.649239 2.236798 + O 4.277318 2.113956 10.590808 + O 5.405015 3.349247 5.484702 + O 6.493278 11.869958 0.684912 + O 3.275250 2.346576 2.425241 + O 7.981003 6.352512 7.507970 + O 5.985990 6.512854 12.194648 + O 10.636714 11.856872 12.209540 + O 9.312283 3.670384 3.508594 + O 1.106885 5.830301 6.638695 + O 8.008007 3.326363 10.869818 + O 12.403000 9.687405 11.761901 + O 4.219782 7.085315 8.153470 + O 3.781557 8.203821 11.563272 + O 11.088898 4.532081 7.809475 + O 10.387548 8.408890 1.017882 + O 1.979016 6.418091 10.374159 + O 4.660547 0.549666 5.617403 + O 8.745880 12.256257 8.089383 + O 2.662041 10.489890 0.092980 + O 7.241661 10.471815 4.226946 + O 2.276827 0.276647 10.810417 + O 8.887733 0.946877 1.333885 + O 1.943554 8.088552 7.567650 + O 9.667942 8.056759 9.868847 + O 10.905491 8.339638 6.484782 + O 3.507733 4.862402 1.557439 + O 8.010457 8.642846 12.055969 + O 8.374446 10.035932 6.690309 + O 5.635247 6.076875 5.563993 + O 11.728434 1.601906 5.079475 + O 9.771134 9.814114 3.548703 + O 3.944355 10.563450 4.687536 + O 0.890357 6.382287 4.065806 + O 6.862447 6.425182 2.488202 + O 3.813963 6.595122 3.762649 + O 6.562448 8.295463 8.807182 + O 9.809455 0.143325 3.886553 + O 4.117074 11.661225 2.221679 + O 5.295317 8.735561 2.763183 + O 9.971999 5.379339 5.340378 + O 12.254708 8.643874 3.957116 + O 2.344274 10.761274 6.829162 + O 7.013416 0.643488 10.518797 + O 5.152349 10.233624 10.359388 + O 11.184278 5.884064 10.298279 + O 12.252335 8.974142 9.070831 + H 12.415139 2.233125 11.257611 + H 11.922476 1.573799 9.986994 + H 5.608192 3.371543 8.971482 + H 6.731226 3.060851 8.004962 + H -0.169205 1.565594 7.589645 + H -0.455440 2.954771 8.118939 + H 12.125168 2.826463 1.205443 + H 12.888828 2.969761 2.504745 + H 11.553255 4.386613 11.465566 + H 12.818281 4.960808 12.067151 + H 7.049495 1.772344 4.247898 + H 6.353019 0.798145 5.174047 + H 7.781850 7.384852 5.420566 + H 9.103203 6.754017 5.035898 + H 12.771232 11.788645 8.931744 + H 12.018035 10.650652 8.276334 + H 3.557245 3.792529 9.848846 + H 2.543844 4.884102 9.577958 + H 2.320235 4.521250 6.329813 + H 2.872128 3.749963 7.509824 + H 1.209685 7.121391 1.140501 + H 2.238885 6.038801 0.894245 + H 2.763109 8.856353 2.336735 + H 1.329379 9.047369 2.783755 + H 4.315639 11.533388 9.203449 + H 3.098742 12.433043 9.244412 + H 5.987369 3.448974 3.590530 + H 5.813096 3.419344 2.086985 + H 1.057126 1.675344 4.969379 + H 2.248496 2.292119 5.670892 + H 8.508264 1.653337 7.464411 + H 8.066015 2.034597 6.067646 + H 5.197835 2.915542 11.821572 + H 6.630900 3.329981 12.079371 + H 10.788986 6.436672 2.127933 + H 11.657923 5.463602 1.359832 + H 3.544476 1.634958 10.977765 + H 4.755770 1.455054 10.087655 + H 4.465371 3.375459 5.665294 + H 5.682663 4.264430 5.524498 + H 6.174815 11.778676 1.582954 + H 5.713640 12.089924 0.174999 + H 3.476076 1.498708 2.028983 + H 2.730229 2.134295 3.182949 + H 7.119624 5.936450 7.474030 + H 8.536492 5.799405 6.958665 + H 5.909499 5.717477 11.667621 + H 6.125402 6.196758 13.087330 + H 11.203499 12.513536 11.804844 + H 10.260930 12.300153 12.970145 + H 9.985036 3.927685 2.878172 + H 8.545584 3.468329 2.972331 + H 1.399882 6.620092 7.093246 + H 0.963561 6.112523 5.735345 + H 8.067363 3.674002 9.979955 + H 8.000737 2.375959 10.756190 + H 11.821629 10.402510 12.020482 + H 12.206854 8.983242 12.379892 + H 3.461473 7.606485 7.889688 + H 3.844478 6.304711 8.560946 + H 3.179884 7.585614 11.148494 + H 4.401957 7.652030 12.039573 + H 11.573777 5.053211 7.169515 + H 10.342076 4.186083 7.320831 + H 10.065640 8.919194 1.760981 + H 9.629585 8.322499 0.439729 + H 1.396302 6.546079 9.625630 + H 1.405516 6.479759 11.138049 + H 4.024008 1.232518 5.405828 + H 4.736858 0.579881 6.571077 + H 9.452293 12.313381 8.732772 + H 8.976559 11.502788 7.545965 + H 1.834701 10.012311 0.153462 + H 3.295197 9.836403 -0.204175 + H 7.056724 11.401702 4.095264 + H 6.499038 10.020287 3.825865 + H 1.365541 0.487338 11.013887 + H 2.501591 -0.428131 11.417871 + H 8.644279 1.812362 1.005409 + H 8.142674 0.388030 1.112955 + H 1.272659 8.365063 8.191888 + H 2.142485 8.877768 7.063867 + H 8.961493 7.826192 9.265523 + H 9.227102 8.487654 10.601118 + H 10.150144 7.758934 6.392768 + H 10.596082 9.187988 6.167290 + H 3.463106 4.096188 2.129414 + H 3.919461 4.539801 0.755791 + H 7.418998 9.394959 12.028876 + H 7.430413 7.883095 12.106546 + H 7.972905 10.220334 5.841196 + H 7.675111 9.631498 7.203725 + H 5.332446 6.381336 6.419473 + H 5.000025 6.434186 4.943466 + H 11.575078 2.271167 4.412540 + H 11.219802 0.847030 4.783357 + H 8.865342 9.721516 3.843998 + H 10.000732 10.719285 3.758898 + H 3.186196 10.476397 5.265333 + H 4.407331 11.335128 5.013723 + H 0.558187 7.255936 3.859331 + H 0.341672 5.789383 3.552346 + H 7.459933 6.526049 3.229193 + H 6.696228 5.483739 2.440372 + H 3.864872 6.313007 2.849385 + H 2.876419 6.621201 3.953862 + H 5.631529 8.079145 8.753997 + H 7.003296 7.568245 8.367822 + H 9.615413 0.527902 3.031755 + H 8.962985 0.109366 4.332162 + H 3.825854 11.139182 1.474087 + H 4.063988 11.063232 2.967211 + H 5.784391 7.914558 2.708486 + H 4.780461 8.655167 3.566110 + H 10.880659 5.444664 5.046607 + H 9.593331 4.687991 4.797350 + H 11.562317 8.960134 3.376765 + H 11.926084 8.816948 4.839320 + H 2.856874 11.297981 7.433660 + H 1.492332 11.195517 6.786033 + H 7.145820 0.090200 9.749009 + H 7.227275 0.077690 11.260665 + H 4.662021 9.538430 10.798155 + H 5.994537 9.833472 10.142985 + H 10.544299 6.595857 10.301445 + H 11.281750 5.653082 9.374494 + H 12.103020 8.841164 10.006916 + H 11.491592 8.576221 8.647557 + &END COORD + &KIND H + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL