diff --git a/eessi/testsuite/tests/apps/cp2k/cp2k.py b/eessi/testsuite/tests/apps/cp2k/cp2k.py index 77c1a98b..04e549f5 100644 --- a/eessi/testsuite/tests/apps/cp2k/cp2k.py +++ b/eessi/testsuite/tests/apps/cp2k/cp2k.py @@ -7,11 +7,13 @@ from eessi.testsuite.constants import SCALES, COMPUTE_UNIT, DEVICE_TYPES, CPU from eessi.testsuite.eessi_mixin import EESSI_Mixin from eessi.testsuite.utils import find_modules - +from eessi.testsuite.tests.apps.cp2k.cp2k_staging.cp2k_stage_input import EESSI_CP2K_stage_input @rfm.simple_test class EESSI_CP2K(rfm.RunOnlyRegressionTest, EESSI_Mixin): + stage_files = fixture(EESSI_CP2K_stage_input, scope='session') + benchmark_info = parameter([ # (bench_name, energy_ref, energy_tol) ('QS/H2O-32', -550.5055, 1e-4), @@ -38,13 +40,16 @@ def required_mem_per_node(self): return (self.num_tasks_per_node * mem['slope'] + mem['intercept']) * 1024 @run_after('init') - def prepare_test(self): + def set_bench_name(self): self.bench_name, self.energy_ref, self.energy_tol = self.benchmark_info self.descr = f'EESSI_CP2K {self.bench_name} benchmark' - self.prerun_cmds = [ - f'cp {os.path.join(os.path.dirname(__file__), "input", self.bench_name)}.inp ./' - ] - self.executable_opts += ['-i', f'{os.path.basename(self.bench_name)}.inp'] + + @run_after('setup') + def prepare_test(self): + # self.prerun_cmds = [ + # f'cp {os.path.join(os.path.dirname(__file__), "input", self.bench_name)}.inp ./' + # ] + self.executable_opts += ['-i', f'{self.stage_files.stagedir}/input/QS/{os.path.basename(self.bench_name)}.inp'] @sanity_function def assert_energy(self): diff --git a/eessi/testsuite/tests/apps/cp2k/cp2k_staging/cp2k_stage_input.py b/eessi/testsuite/tests/apps/cp2k/cp2k_staging/cp2k_stage_input.py new file mode 100644 index 00000000..4f9d0bfa --- /dev/null +++ b/eessi/testsuite/tests/apps/cp2k/cp2k_staging/cp2k_stage_input.py @@ -0,0 +1,23 @@ +import reframe as rfm +from reframe.utility import sanity as sn + +@rfm.simple_test +class EESSI_CP2K_stage_input(rfm.RunOnlyRegressionTest): + '''Stage input files for CP2K''' + + valid_systems = ['*'] + valid_prog_environs = ['*'] + executable = "true" + local = True + + # Check that all files have been staged correctly + input_file_list = [ + 'input/QS/H2O-32.inp', + 'input/QS/H2O-128.inp', + 'input/QS/H2O-512.inp' + ] + sn_list = [sn.assert_found('.*', input_file) for input_file in input_file_list] + msg = "input file '%s' seems to be missing" + sanity_patterns = sn.all([ + sn.assert_found('.*', input_file, msg % input_file) for input_file in input_file_list + ]) diff --git a/eessi/testsuite/tests/apps/cp2k/cp2k_staging/src/input/QS/H2O-128.inp b/eessi/testsuite/tests/apps/cp2k/cp2k_staging/src/input/QS/H2O-128.inp new file mode 100644 index 00000000..4c300788 --- /dev/null +++ b/eessi/testsuite/tests/apps/cp2k/cp2k_staging/src/input/QS/H2O-128.inp @@ -0,0 +1,449 @@ +&GLOBAL + EPS_CHECK_DIAG 1.0E-12 + PRINT_LEVEL LOW + PROJECT H2O-128 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +&FORCE_EVAL + METHOD QS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 280 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS + &END QS + &SCF + # IGNORE_CONVERGENCE_FAILURE # only for CP2K >= 2023.1 + SCF_GUESS ATOMIC + &OT ON + MINIMIZER DIIS + &END OT + # SCF_GUESS RESTART + # EPS_SCF 1.0E-7 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 15.6404 15.6404 15.6404 + &END CELL + # 128 H2O (TIP5P,1bar,300K) a = 15.6404 + &COORD + O 4.963362 8.433745 6.522726 + O 8.071195 10.247451 13.276063 + O 13.850862 12.652854 15.313528 + O 10.628770 14.045936 13.059901 + O 6.325463 12.328145 3.498946 + O 3.583600 12.446390 8.539707 + O 14.871126 15.358423 8.766155 + O 13.901523 10.863702 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5.420783 3.626432 15.485019 + O 5.484596 2.586023 3.716333 + O 13.407464 7.649770 5.701169 + O 14.491627 2.828827 13.502603 + O 6.975558 5.474364 6.932584 + O 3.311237 6.301528 6.829047 + O 0.998842 3.600800 9.862514 + O 9.866483 10.306933 7.180898 + O 2.074137 10.679976 15.509320 + O 11.018416 9.906723 0.630304 + O 1.183950 1.843702 7.098684 + O 14.873704 5.527544 6.848733 + O 2.173299 7.943131 2.110457 + O 4.449383 11.930616 11.079086 + O 1.710425 14.756574 10.096897 + O 6.694784 0.922595 1.239003 + O 4.564438 11.918442 15.363533 + O 5.477639 4.707670 11.065326 + O 11.342444 0.223097 3.577043 + O 7.426077 12.972512 11.521810 + O 11.491853 1.563182 7.107076 + O 4.794353 4.113581 6.561312 + O 11.305735 3.619278 0.282229 + O 1.481140 5.957409 8.624482 + O 0.119546 10.931817 6.783795 + O 2.484663 6.791214 15.186771 + O 13.950657 12.916459 11.346835 + O 6.051702 14.320089 13.213208 + O 2.417817 14.602343 2.749723 + O 3.040699 10.496700 6.149311 + O 8.648120 3.218837 3.744312 + O 5.305757 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10.169920 3.541428 11.031858 + H 9.058984 4.472429 11.468839 + H 12.939998 0.748518 6.560183 + H 13.359162 -0.684568 6.310259 + H 6.806079 13.363518 2.113876 + H 8.230720 13.707514 1.734455 + H 1.376337 4.428271 4.859101 + H 0.026246 3.773603 4.657706 + H 11.202848 10.713245 9.674853 + H 11.207901 10.618858 8.163906 + H 0.837038 2.574495 2.447059 + H 0.139223 3.694244 1.704691 + H 13.344499 9.479144 4.940640 + H 12.047898 10.250105 4.812811 + H 8.179005 2.196707 8.280643 + H 8.921781 3.193061 7.416086 + H 11.996578 12.747212 15.501818 + H 11.029996 11.611989 15.239368 + H 11.753251 3.258077 14.048538 + H 11.376661 2.489403 12.799853 + H 10.727878 5.872638 11.392980 + H 12.187517 6.272930 11.359562 + H 12.694899 7.220715 3.599910 + H 12.399226 8.692890 3.407107 + H 1.995254 8.322850 11.839802 + H 0.706423 7.563149 11.608147 + H 10.003095 4.632780 8.907355 + H 10.980630 4.590207 7.752146 + H 3.257893 13.092363 14.136724 + H 2.487394 13.891684 13.107495 + H 2.594800 2.360087 13.222239 + H 3.067392 1.638961 11.977840 + H 4.204283 7.807066 12.889816 + H 4.120864 9.063058 13.730900 + &END COORD + &KIND H + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/eessi/testsuite/tests/apps/cp2k/cp2k_staging/src/input/QS/H2O-32.inp b/eessi/testsuite/tests/apps/cp2k/cp2k_staging/src/input/QS/H2O-32.inp new file mode 100644 index 00000000..8fd71fb4 --- /dev/null +++ b/eessi/testsuite/tests/apps/cp2k/cp2k_staging/src/input/QS/H2O-32.inp @@ -0,0 +1,161 @@ +&GLOBAL + EPS_CHECK_DIAG 1.0E-12 + PRINT_LEVEL LOW + PROJECT H2O-32 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +&FORCE_EVAL + METHOD QS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 280 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS + &END QS + &SCF + # IGNORE_CONVERGENCE_FAILURE # only for CP2K >= 2023.1 + SCF_GUESS ATOMIC + &OT ON + MINIMIZER DIIS + &END OT + # SCF_GUESS RESTART + # EPS_SCF 1.0E-7 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 9.8528 9.8528 9.8528 + &END CELL + # 32 H2O (TIP5P,1bar,300K) a = 9.8528 + &COORD + O 2.280398 9.146539 5.088696 + O 1.251703 2.406261 7.769908 + O 1.596302 6.920128 0.656695 + O 2.957518 3.771868 1.877387 + O 0.228972 5.884026 6.532308 + O 9.023431 6.119654 0.092451 + O 7.256289 8.493641 5.772041 + O 5.090422 9.467016 0.743177 + O 6.330888 7.363471 3.747750 + O 7.763819 8.349367 9.279457 + O 8.280798 3.837153 5.799282 + O 8.878250 2.025797 1.664102 + O 9.160372 0.285100 6.871004 + O 4.962043 4.134437 0.173376 + O 2.802896 8.690383 2.435952 + O 9.123223 3.549232 8.876721 + O 1.453702 1.402538 2.358278 + O 6.536550 1.146790 7.609732 + O 2.766709 0.881503 9.544263 + O 0.856426 2.075964 5.010625 + O 6.386036 1.918950 0.242690 + O 2.733023 4.452756 5.850203 + O 4.600039 9.254314 6.575944 + O 3.665373 6.210561 3.158420 + O 3.371648 6.925594 7.476036 + O 5.287920 3.270653 6.155080 + O 5.225237 6.959594 9.582991 + O 0.846293 5.595877 3.820630 + O 9.785620 8.164617 3.657879 + O 8.509982 4.430362 2.679946 + O 1.337625 8.580920 8.272484 + O 8.054437 9.221335 1.991376 + H 1.762019 9.820429 5.528454 + H 3.095987 9.107088 5.588186 + H 0.554129 2.982634 8.082024 + H 1.771257 2.954779 7.182181 + H 2.112148 6.126321 0.798136 + H 1.776389 7.463264 1.424030 + H 3.754249 3.824017 1.349436 + H 3.010580 4.524142 2.466878 + H 0.939475 5.243834 6.571945 + H 0.515723 6.520548 5.877445 + H 9.852960 6.490366 0.393593 + H 8.556008 6.860063 -0.294256 + H 7.886607 7.941321 6.234506 + H 7.793855 9.141028 5.315813 + H 4.467366 9.971162 0.219851 + H 5.758685 10.102795 0.998994 + H 6.652693 7.917443 3.036562 + H 6.711966 7.743594 4.539279 + H 7.751955 8.745180 10.150905 + H 7.829208 9.092212 8.679343 + H 8.312540 3.218330 6.528858 + H 8.508855 4.680699 6.189990 + H 9.742249 1.704975 1.922581 + H 8.799060 2.876412 2.095861 + H 9.505360 1.161677 6.701213 + H 9.920117 -0.219794 7.161006 + H 4.749903 4.186003 -0.758595 + H 5.248010 5.018415 0.403676 + H 3.576065 9.078451 2.026264 + H 2.720238 9.146974 3.273164 + H 9.085561 4.493058 9.031660 + H 9.215391 3.166305 9.749133 + H 1.999705 2.060411 1.927796 + H 1.824184 0.564565 2.081195 + H 7.430334 0.849764 7.438978 + H 6.576029 1.537017 8.482885 + H 2.415851 1.576460 8.987338 + H 2.276957 0.099537 9.289499 + H 1.160987 1.818023 4.140602 + H 0.350256 2.874437 4.860741 + H 5.768804 2.638450 0.375264 + H 7.221823 2.257514 0.563730 + H 3.260797 5.243390 5.962382 + H 3.347848 3.732214 5.988196 + H 5.328688 9.073059 5.982269 + H 5.007063 9.672150 7.334875 + H 4.566850 6.413356 3.408312 + H 3.273115 7.061666 2.963521 + H 3.878372 7.435003 6.843607 + H 3.884673 6.966316 8.283117 + H 5.918240 3.116802 5.451335 + H 5.355924 2.495093 6.711958 + H 5.071858 7.687254 10.185667 + H 6.106394 7.112302 9.241707 + H 1.637363 5.184910 4.169264 + H 0.427645 4.908936 3.301903 + H 9.971698 7.227076 3.709104 + H 10.647901 8.579244 3.629806 + H 8.046808 5.126383 2.213838 + H 7.995317 4.290074 3.474723 + H 1.872601 7.864672 7.930401 + H 0.837635 8.186808 8.987268 + H 8.314696 10.115534 2.212519 + H 8.687134 8.667252 2.448452 + &END COORD + &KIND H + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/eessi/testsuite/tests/apps/cp2k/cp2k_staging/src/input/QS/H2O-512.inp b/eessi/testsuite/tests/apps/cp2k/cp2k_staging/src/input/QS/H2O-512.inp new file mode 100644 index 00000000..ba9a4253 --- /dev/null +++ b/eessi/testsuite/tests/apps/cp2k/cp2k_staging/src/input/QS/H2O-512.inp @@ -0,0 +1,1601 @@ +&GLOBAL + EPS_CHECK_DIAG 1.0E-12 + PRINT_LEVEL LOW + PROJECT H2O-512 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +&FORCE_EVAL + METHOD QS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 280 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS + &END QS + &SCF + # IGNORE_CONVERGENCE_FAILURE # only for CP2K >= 2023.1 + SCF_GUESS ATOMIC + &OT ON + MINIMIZER DIIS + &END OT + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + # SCF_GUESS RESTART + # EPS_SCF 1.0E-7 + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 24.8630 24.8630 24.8630 + &END CELL + # 512 H2O (TIP5P,1bar,300K) a = 24.8630 + &COORD + O 5.357672 6.517790 6.936854 + O 4.887309 4.899408 9.024651 + O 3.704028 18.190211 17.070457 + O 10.744906 13.792984 12.230983 + O 22.465103 6.037655 5.674296 + O 23.685353 1.494315 9.535479 + O 2.716637 23.129008 5.494492 + O 14.310945 5.694160 5.278034 + O 11.784980 2.098577 13.358818 + O 9.564986 11.564551 5.429830 + O 2.554286 8.707963 21.720312 + O 2.209220 10.848472 6.577872 + O 2.329277 11.901974 2.001279 + O 9.021675 4.043125 20.545760 + O 16.684808 1.128290 4.854912 + O 2.101754 8.733456 9.496156 + O 6.713834 1.819340 11.658394 + O 7.823417 4.752648 4.630713 + O 4.247169 2.138667 3.895984 + O 6.352877 2.780506 8.189811 + O 24.592511 10.607364 1.634240 + O 5.416903 4.290060 22.023861 + O 5.960434 6.439007 1.823941 + O 8.352339 7.568577 8.138398 + O 2.390981 4.129449 9.503580 + O 7.112722 15.530819 3.815938 + O 7.844036 10.170873 6.887484 + O 11.857819 10.459720 3.551882 + O 7.135817 11.620657 2.193342 + O 6.359557 12.734225 13.425503 + O 5.173458 17.008853 15.051378 + O 7.610957 7.640854 3.630923 + O 1.491928 6.030857 7.800444 + O 12.187191 2.783914 1.090348 + O 23.406962 4.221159 10.197556 + O 17.721963 24.561249 8.627677 + O 6.122085 11.779548 8.123560 + O 5.085116 24.238840 3.200855 + O 11.153865 6.623649 8.284463 + O 16.899124 3.317139 8.830483 + O 7.180868 1.790253 3.725346 + O 11.731813 2.684916 9.995532 + O 10.114287 13.936704 8.642131 + O 6.393670 3.652447 1.903166 + O 1.143654 0.744108 5.414528 + O 4.797499 10.881720 12.103062 + O 8.384307 24.632905 1.655937 + O 1.723619 2.525143 22.299914 + O 0.586466 8.541199 4.604103 + O 9.685970 2.568459 2.775733 + O 8.330993 5.072039 10.913098 + O 23.932773 3.991176 0.165970 + O 3.435642 12.355673 8.541284 + O 9.206849 11.418170 11.571746 + O 10.666485 23.864498 3.269145 + O 1.674053 6.214854 4.215126 + O 11.316282 4.009067 7.626862 + O 20.686646 0.895772 1.404600 + O 10.663838 14.045325 5.351935 + O 8.727838 4.290575 7.258732 + O 7.485573 7.735102 10.703638 + O 11.322974 11.528560 9.469609 + O 5.922839 9.165646 5.486712 + O 13.053158 14.954409 4.536846 + O 0.797970 7.131394 20.385825 + O 1.401983 11.858711 16.688151 + O 22.855752 13.034168 12.633482 + O 6.837371 10.238487 21.729585 + O 1.842998 2.780732 19.560102 + O 6.322436 4.699619 13.005328 + O 6.863409 22.656109 22.071176 + O 13.545326 5.177995 18.899193 + O 8.418722 2.740734 0.205648 + O 8.712718 8.099770 21.736511 + O 0.369425 3.543151 14.390014 + O 22.210958 9.793594 19.344973 + O 7.337967 14.514631 11.833136 + O 8.574648 4.809495 14.446586 + O 1.316619 23.628628 17.636176 + O 5.797061 6.788479 18.550235 + O 21.411485 23.094177 18.747743 + O 9.107359 24.508636 18.643791 + O 2.546206 17.764947 20.104451 + O 5.583979 0.358909 0.581748 + O 6.972668 10.480214 10.560283 + O 3.302496 9.577433 14.351027 + O 12.975697 10.461308 17.736236 + O 3.009522 9.696814 18.887301 + O 2.217698 23.175509 22.592761 + O 8.563817 17.486934 16.931842 + O 7.098998 10.884072 17.319724 + O 11.670059 5.840564 16.977906 + O 10.228646 7.902647 18.383917 + O 5.266490 8.149376 22.724135 + O 22.564492 8.410275 1.359939 + O 5.791903 9.402529 19.384884 + O 2.124142 14.037266 15.363204 + O 5.694274 20.424565 19.290210 + O 5.199312 24.123009 14.220643 + O 12.862734 3.669963 15.538763 + O 23.404455 14.008160 15.189744 + O 5.740468 1.943015 20.128737 + O 12.145426 12.483223 20.717252 + O 10.870202 8.268760 23.705759 + O 7.968843 5.848698 17.079682 + O 4.934048 23.005336 23.819312 + O 9.176409 14.560373 16.852081 + O 4.069662 6.528520 20.541153 + O 23.893273 3.019422 19.585859 + O 24.503240 8.661798 24.039531 + O 8.443427 1.795428 22.103733 + O 0.864631 4.763111 11.474500 + O 23.570954 7.015743 16.678121 + O 10.970669 1.787293 18.397634 + O 10.641283 4.982946 2.050351 + O 5.022342 6.531793 11.244147 + O 0.430091 4.841776 22.693640 + O 3.907910 8.266005 2.213034 + O 17.072488 1.326614 2.305467 + O 3.739327 17.125760 10.442362 + O 7.928957 5.560702 22.509520 + O 5.613844 23.166567 17.474036 + O 10.748880 12.115281 16.176036 + O 1.712701 9.096907 16.484555 + O 4.699391 6.198443 24.246626 + O 9.727986 14.294761 21.794279 + O 9.009544 3.504671 17.817240 + O 16.025184 7.157583 23.139984 + O 22.631297 18.720577 14.996927 + O 24.250959 22.376518 22.750033 + O 4.661139 4.880401 4.921825 + O 12.455828 24.797012 8.113004 + O 3.223312 20.384877 23.356598 + O 4.112313 16.419630 0.090189 + O 22.913922 7.489335 14.135209 + O 13.329513 24.374764 3.484039 + O 8.872099 12.364771 14.346871 + O 11.823162 17.150561 7.799296 + O 4.782890 1.378211 6.496227 + O 24.350547 19.810546 3.989225 + O 11.777564 2.127570 4.527857 + O 8.164846 8.313992 1.107735 + O 19.961655 9.687250 6.996069 + O 2.300405 3.228746 6.270491 + O 24.631272 18.149659 10.994207 + O 7.038668 22.087271 14.024561 + O 3.822013 11.058027 4.412963 + O 24.348460 15.563389 4.506717 + O 9.992786 20.464843 1.272327 + O 5.389782 13.856461 19.981235 + O 2.262236 24.012434 0.792417 + O 9.388614 19.200093 9.795799 + O 20.109291 9.809493 1.826189 + O 6.668490 22.599740 7.142765 + O 14.483553 22.857211 1.253274 + O 8.267137 17.839075 14.186074 + O 9.719129 15.500156 3.338952 + O 10.251720 21.682249 10.697148 + O 3.671258 0.953569 12.510377 + O 17.087224 15.130035 11.566949 + O 4.664774 21.475290 4.442102 + O 14.707475 14.619338 2.472155 + O 6.088297 12.498366 4.434618 + O 7.016034 14.283535 8.976047 + O 23.331375 21.840886 2.075237 + O 1.031608 10.359150 13.013887 + O 15.205392 0.706050 8.324756 + O 11.185230 18.085279 11.626079 + O 2.224814 18.571560 8.591280 + O 2.489587 11.880895 11.193538 + O 10.542976 18.186835 2.912389 + O 2.091245 19.446032 4.518946 + O 23.506589 20.319744 6.607068 + O 4.056026 24.028041 7.520700 + O 5.656116 21.723823 11.860820 + O 24.272929 12.352342 5.068588 + O 24.515168 20.122116 18.062025 + O 5.205340 16.222336 7.534733 + O 13.952803 1.054588 12.199961 + O 3.088342 15.359642 18.597987 + O 7.453531 0.392750 8.478920 + O 9.674361 0.411915 12.620403 + O 15.769876 11.679333 3.561627 + O 19.326664 18.061867 24.151116 + O 6.346184 17.267060 11.972311 + O 1.901263 12.987793 19.278689 + O 12.950084 17.809738 4.077894 + O 2.210460 1.350129 9.662382 + O 3.356569 22.320453 15.481402 + O 10.412311 4.547734 12.555064 + O 6.343748 19.352745 10.339340 + O 13.772755 22.000814 7.800310 + O 6.795333 13.585880 17.337948 + O 4.550442 15.364853 21.881945 + O 7.994243 21.028718 3.001289 + O 14.448589 1.542696 24.740703 + O 24.229430 15.654757 17.159753 + O 24.425216 14.769591 22.780811 + O 4.982668 14.321992 15.313478 + O 13.950447 15.815660 20.850799 + O 9.771939 10.592773 1.548600 + O 11.087016 16.975741 17.757042 + O 3.246307 18.210770 13.496597 + O 22.079612 18.711338 18.435244 + O 4.269089 7.343863 16.177659 + O 7.620149 2.050915 14.397398 + O 19.514965 16.991981 21.755116 + O 0.690551 17.895801 16.904338 + O 22.054323 9.410978 21.946606 + O 9.336924 10.725812 20.658238 + O 2.232717 13.622579 22.444930 + O 5.761464 9.643619 0.942361 + O 8.412256 0.491906 5.847342 + O 3.192643 20.863248 12.139319 + O 8.410205 20.914658 18.015197 + O 11.069621 22.895924 0.608662 + O 1.398269 5.541176 16.299162 + O 5.055230 20.522892 16.385295 + O 13.637518 24.081059 10.311756 + O 9.474763 22.377142 13.465278 + O 10.272838 20.926132 15.583390 + O 3.246653 1.559369 24.581540 + O 22.188474 20.126268 24.878569 + O 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16.271476 + H 20.999295 22.764803 25.013475 + H 20.667110 22.988056 23.553438 + H 20.569551 13.388604 13.353710 + H 19.134839 13.600579 12.919471 + H 12.069821 13.264223 13.964744 + H 12.687719 12.615419 12.744437 + H 10.826586 23.370656 21.800166 + H 10.962979 22.203985 20.845089 + H 18.825523 15.910264 15.068016 + H 19.317656 17.315262 14.792917 + H 21.471569 24.067462 21.566142 + H 22.242931 23.979122 20.266491 + H 18.274589 19.772364 9.160597 + H 17.892101 21.228253 8.999398 + H 14.675159 19.265787 23.613644 + H 13.736369 20.395105 23.981351 + H 24.204966 23.330839 -0.598055 + H 23.790153 23.186176 0.850702 + H 21.729227 13.328189 16.075527 + H 21.376665 14.602928 16.812164 + H 22.173578 24.020947 14.986030 + H 22.503814 23.007671 13.910804 + H 22.754531 13.492762 1.410069 + H 22.360984 14.458411 0.312556 + H 23.996069 17.447086 14.435196 + H 23.040862 16.585556 13.636922 + H 0.765160 1.251910 16.354593 + H 2.148866 0.764357 15.981036 + H 16.438369 19.265704 15.548795 + H 15.322587 18.892573 16.501526 + H 24.540452 19.043901 21.876005 + H 23.222285 19.729115 21.584779 + H 0.385809 20.989084 19.247099 + H 0.277194 21.232784 20.737303 + H 14.681740 18.443153 10.570666 + H 15.472934 19.553225 11.229186 + H 23.553364 22.561730 16.094033 + H 24.088577 21.697963 17.216240 + &END COORD + &KIND H + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/eessi/testsuite/tests/apps/cp2k/cp2k_staging/src/input/README.md b/eessi/testsuite/tests/apps/cp2k/cp2k_staging/src/input/README.md new file mode 100644 index 00000000..b16cf2a9 --- /dev/null +++ b/eessi/testsuite/tests/apps/cp2k/cp2k_staging/src/input/README.md @@ -0,0 +1,11 @@ +# Input files for the CP2K test + +The following input files have been copied from the v2024.1 sources under benchmarks/QS, +but with `&SCF` option `IGNORE_CONVERGENCE_FAILURE` commented out as this option is only supported in versions >= 2023.1 + +``` +$ find . -name "*.inp" |xargs sha256sum +fd7b90aafa5918ec8eb1b0c1c239332dca9981b9752e7ec3cf4b5e94724ee095 ./QS/H2O-32.inp +84ea9118535718df8604ff5b02e5805941cc76a4ddb2dad18b1a473b0a352b1e ./QS/H2O-512.inp +218003ac4b23ed47caaa7717e988df0d52e5db9de90a65406273a6a44ccbf7d2 ./QS/H2O-128.inp +```