comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-29 06:35:28 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Update CSCS CI workflow for eiger

Browse source 
- Add a new test folder CI with a small, medium and large water benchmark test input
- Reduce test output size
- Run medium test only
- Apply more specific pipeline task names
This commit is contained in:
Matthias Krack 2025-02-20 11:56:28 +01:00
parent d974b70501
commit b5792fd7d7
5 changed files with 636 additions and 10 deletions
Download patch file Download diff file Expand all files Collapse all files

457
benchmarks/CI/H2O-128_md.inp Normal file
View file

@ -0,0 +1,457 @@
&GLOBAL
PREFERRED_DIAG_LIBRARY ScaLAPACK
PRINT_LEVEL low
PROJECT H2O-128_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 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 1.750201
O 14.067166 0.862917 3.662820
O 10.133858 15.114355 5.659292
O 12.335899 11.027651 13.245276
O 11.020881 3.916524 5.030404
O 9.394684 6.531654 5.826834
O 11.080390 7.885268 7.198950
O 8.896688 8.249600 3.615318
O 7.353156 1.137779 5.346406
O 14.726780 7.918215 10.773641
O 1.861458 11.989979 2.208095
O 5.043121 6.543380 9.229162
O 8.759694 11.116925 3.548469
O 6.997656 8.373444 9.806165
O 6.063005 12.809828 7.806901
O 10.366591 5.779853 2.712706
O 1.542969 4.767262 12.213947
O 10.685570 14.507915 8.519941
O 12.849421 13.198702 9.038657
O 0.963120 14.402597 12.834647
O 7.797670 4.829150 12.447033
O 3.835427 3.788119 12.965881
O 3.376860 4.479186 1.446663
O 2.947460 1.489874 9.046559
O 3.108796 14.723769 5.201095
O 15.204514 8.599951 0.959433
O 15.219684 4.238425 15.684030
O 4.100649 1.057601 2.040112
O 11.001052 2.229682 10.064311
O 0.478278 0.949105 2.102755
O 13.497545 5.548164 10.181923
O 7.506276 1.277199 9.722916
O 7.428299 4.380540 1.411980
O 7.928952 14.363028 9.316256
O 0.355839 11.996260 13.602596
O 10.664734 7.760921 14.011072
O 2.130951 6.397562 4.547882
O 6.997688 7.117398 14.170903
O 9.843852 1.807540 1.906473
O 4.765738 9.146359 2.409067
O 4.102297 1.274905 6.068037
O 15.014340 11.743955 4.053518
O 12.695114 13.021970 5.787211
O 13.858302 3.507332 4.146316
O 7.022070 10.109293 7.424303
O 5.539291 5.159365 2.927469
O 9.768643 11.517745 11.838411
O 10.503632 1.060928 12.343495
O 5.637836 14.137294 5.298814
O 13.230577 15.494257 12.417538
O 10.087712 12.367132 5.676113
O 3.823444 11.248314 3.611973
O 2.764628 9.932668 12.219621
O 6.337327 1.214539 14.384465
O 9.932541 13.322345 2.141626
O 8.026468 1.856250 12.446566
O 12.678267 4.212245 7.543967
O 13.171058 4.494997 1.771265
O 1.270597 13.402991 7.043142
O 2.561666 15.503539 15.004783
O 9.418846 5.882450 0.091388
O 13.279532 8.467153 13.191095
O 14.784685 10.103797 9.128104
O 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 2.668899 9.163911
O 6.031135 7.542813 4.011356
O 15.264572 0.530244 15.103544
O 1.202379 11.443873 10.338401
O 14.305770 2.092612 10.350492
O 7.239758 12.387106 14.813865
O 7.341353 9.684340 0.723854
O 5.857541 9.676357 11.912006
O 15.332365 7.094962 14.318822
O 10.447327 8.207812 9.585339
O 9.866363 4.445989 10.955351
O 13.658983 0.219428 6.214705
O 7.322356 13.965677 1.578063
O 0.644540 4.039583 5.338294
O 11.742745 10.899134 8.906616
O 0.863237 3.520934 2.306355
O 12.841333 10.018102 4.330247
O 8.609050 2.288503 7.430427
O 11.067694 12.559978 15.366360
O 11.923672 3.212040 13.107757
O 11.306237 6.632227 11.461951
O 12.437417 7.860470 2.936097
O 1.645609 7.437039 11.743266
O 10.045665 4.639989 7.951130
O 3.297915 13.397525 13.230354
O 2.464454 1.557718 12.716823
O 4.302185 8.124888 13.787389
H 4.581468 7.718593 7.031593
H 5.435252 7.997984 5.813033
H 8.381737 9.538324 13.839031
H 7.875012 10.964336 13.879239
H 14.014609 12.142905 16.106856
H 14.391871 12.234836 14.643601
H 10.739569 13.533892 13.861004
H 10.132364 13.472919 12.475551
H 5.425531 12.003488 3.468104
H 6.310811 13.012792 4.167733
H 2.831114 13.037692 8.558619
H 3.397989 11.844750 7.818728
H 14.215688 14.710076 8.508709
H 14.915685 15.962115 8.024669
H 14.442896 10.979475 2.531061
H 13.131333 10.387571 2.060586
H 13.235552 0.480036 3.383444
H 14.167503 0.581424 4.572175
H 9.268459 15.423495 5.391430
H 10.724909 15.435978 4.978521
H 12.682383 11.900242 13.058822
H 11.530377 10.974348 12.730956
H 10.862047 3.493530 5.874252
H 11.866334 3.570906 4.744068
H 10.010906 6.860110 6.481524
H 9.772826 5.701645 5.536446
H 10.713257 8.747058 7.002065
H 10.930529 7.769221 8.137196
H 9.008071 7.846692 4.476416
H 9.404635 7.694874 3.023287
H 7.885169 1.417698 6.091281
H 6.462912 1.407047 5.572662
H 14.465524 8.122806 11.671483
H 14.387942 7.036249 10.620165
H 1.079976 11.549099 2.541476
H 1.854266 11.812527 1.267515
H 5.627954 7.254025 9.492195
H 5.358566 6.280575 8.364489
H 8.728012 10.160756 3.517346
H 7.843327 11.389131 3.499416
H 7.064983 9.034969 9.117627
H 6.681536 8.854422 10.570991
H 6.096247 13.255760 6.960573
H 5.135401 12.812072 8.043075
H 10.251809 4.879805 3.017615
H 11.247569 6.019998 2.999828
H 2.425379 4.423632 12.353605
H 1.622138 5.706596 12.380127
H 10.435334 14.464737 7.597038
H 9.863861 14.392213 8.997057
H 12.151749 13.846631 8.940295
H 12.401656 12.354243 8.987406
H 1.041376 14.716046 11.933616
H 0.431193 15.065997 13.274178
H 7.657165 5.609226 12.983662
H 7.113550 4.871097 11.778862
H 4.492907 4.226503 12.425723
H 4.197120 3.813194 13.851760
H 3.028991 5.174958 0.888880
H 2.608925 4.123752 1.894070
H 2.354380 1.561214 8.298628
H 2.601814 2.111564 9.687076
H 2.496453 14.284442 5.791230
H 2.669671 14.716265 4.350599
H 14.931000 9.483201 0.711861
H 14.543448 8.311558 1.588759
H 14.806603 3.662787 15.040418
H 15.806913 4.791820 15.169104
H 3.487941 1.365078 1.372072
H 3.735668 0.223182 2.334673
H 10.930358 1.492019 10.670189
H 11.783438 2.701109 10.350422
H 0.373431 0.943162 1.151333
H -0.331325 0.562024 2.435836
H 13.328483 5.602953 9.241365
H 13.904987 4.690509 10.302961
H 7.979807 1.447145 10.537237
H 7.699278 0.361971 9.519594
H 7.879980 3.677583 1.878957
H 6.921010 4.830270 2.087726
H 7.276262 13.850239 8.839522
H 7.900170 14.017994 10.208643
H 0.566590 12.917379 13.449771
H 0.097504 11.663383 12.743127
H 10.275806 6.980124 14.405182
H 10.496386 7.665796 13.073607
H 2.563595 6.556361 3.708934
H 1.500251 7.112689 4.631806
H 7.206023 7.863029 13.607998
H 6.088301 7.261122 14.432801
H 9.059286 1.416705 1.521847
H 9.511490 2.498088 2.479979
H 5.181015 8.567468 3.048333
H 3.954045 8.698238 2.171213
H 3.323672 1.528105 6.563885
H 3.866094 0.442374 5.658975
H 14.146610 12.079728 4.278314
H 15.272574 11.219653 4.811577
H 12.716562 12.455880 6.558777
H 11.770411 13.059590 5.542791
H 14.153945 2.652228 3.833869
H 13.419264 3.899892 3.391747
H 6.656515 10.977596 7.255036
H 6.361994 9.501768 7.090470
H 4.712486 5.080316 2.451678
H 5.521694 4.441294 3.560158
H 9.189146 10.923676 12.315377
H 9.179345 12.154039 11.433330
H 10.671879 0.186135 12.693725
H 9.549978 1.142946 12.350583
H 4.689829 14.268322 5.317390
H 5.985844 14.953053 4.938731
H 12.546401 14.844149 12.257863
H 12.876821 16.308055 12.058620
H 9.756019 13.254250 5.814793
H 9.607961 12.048315 4.911635
H 3.064895 11.422889 3.054873
H 4.291140 10.542078 3.166190
H 2.001271 10.248909 12.702851
H 2.907174 10.590416 11.538974
H 5.648267 1.877288 14.431286
H 6.585421 1.061461 15.296193
H 9.740490 12.519628 2.626387
H 10.584255 13.059982 1.491498
H 7.455032 1.571433 13.159709
H 7.941730 2.809647 12.437319
H 13.106722 3.411333 7.241976
H 13.240150 4.919265 7.226727
H 12.368225 4.300614 1.287626
H 13.862495 4.466405 1.109956
H 0.601526 14.024395 7.330255
H 0.816229 12.561332 7.005843
H 2.606189 15.728879 14.075552
H 1.751050 15.909700 15.311648
H 8.495514 5.631109 0.068638
H 9.589849 6.084955 1.011160
H 13.316729 9.402787 13.389684
H 12.379524 8.213880 13.396205
H 13.918259 10.505485 9.192801
H 14.676156 9.235384 9.515806
H 6.242915 3.976825 15.827883
H 4.811725 3.679161 16.221565
H 5.094286 2.686336 4.584564
H 4.898319 1.984198 3.257728
H 13.959261 6.906132 5.943560
H 12.760208 7.707487 6.403991
H 14.969381 3.387665 12.889672
H 13.602198 2.792224 13.150740
H 7.679644 4.993292 7.367401
H 7.415258 5.972883 6.243836
H 3.810284 5.488758 6.747876
H 2.838344 6.376576 6.000209
H 1.201385 4.317435 9.261147
H 1.095921 3.984260 10.734160
H 8.983144 9.978931 7.349300
H 9.731317 11.166458 6.781926
H 2.882211 11.167225 15.348581
H 1.472398 10.982022 14.828945
H 10.205799 9.598641 1.031516
H 11.290942 9.189004 0.058604
H 0.558492 1.215423 6.737713
H 1.132569 2.597863 6.511459
H 15.392637 5.068030 6.188591
H 15.494223 5.717274 7.552430
H 1.359386 8.375518 1.851964
H 2.491619 7.530928 1.307342
H 3.930723 12.466553 11.679082
H 4.127627 12.165120 10.208619
H 1.031873 14.870889 9.431517
H 2.312758 15.486507 9.953288
H 6.898133 0.021480 1.489743
H 5.806915 1.068076 1.565740
H 4.879440 12.531428 16.027803
H 5.343283 11.696347 14.853331
H 5.304646 5.468144 10.510363
H 5.487486 3.966167 10.460093
H 10.682669 0.812386 3.211437
H 11.375385 -0.510655 2.963240
H 6.968873 13.462683 12.205132
H 6.748898 12.423743 11.126193
H 11.398639 1.428458 8.050152
H 10.636236 1.331547 6.745834
H 5.559402 4.680155 6.660940
H 4.741233 3.634449 7.388260
H 10.965383 2.838195 0.718466
H 10.526206 4.126248 0.055186
H 2.151544 6.183022 7.979588
H 1.693196 6.493418 9.388654
H -0.065205 10.491692 7.613487
H 0.934641 10.534254 6.477533
H 1.612127 6.933760 14.819901
H 3.084290 7.085600 14.501194
H 14.370852 13.670525 11.760422
H 13.655238 13.242663 10.496806
H 5.117003 14.119782 13.262678
H 6.094269 15.275850 13.243879
H 1.684983 15.055245 2.332511
H 2.318871 13.688619 2.482233
H 3.301587 10.821578 5.287555
H 3.569324 9.709332 6.279080
H 9.402765 3.485324 4.269409
H 8.068278 2.776805 4.364491
H 5.849660 1.904585 9.354240
H 4.458877 2.303173 8.908431
H 5.856290 6.650150 3.713341
H 6.956707 7.685055 3.813075
H 14.578215 -0.136917 15.110099
H 15.036706 1.101780 14.370293
H 0.862260 12.331047 10.222329
H 0.576388 10.884751 9.878239
H 15.013369 2.687846 10.597944
H 14.749248 1.349716 9.941024
H 7.635604 12.750784 15.605874
H 7.063281 13.149121 14.262122
H 6.630981 10.323694 0.777061
H 6.910682 8.837082 0.837471
H 6.518696 10.163169 12.404063
H 5.158628 10.311483 11.755901
H 14.513415 7.228639 13.841660
H 15.188680 7.517995 15.165361
H 10.884896 7.694003 10.264136
H 9.537008 8.263555 9.875929
H 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-PBE-q1
&END KIND
&KIND O
BASIS_SET TZV2P-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL

169
benchmarks/CI/H2O-32_md.inp Normal file
View file

@ -0,0 +1,169 @@
&GLOBAL
PREFERRED_DIAG_LIBRARY ScaLAPACK
PRINT_LEVEL low
PROJECT H2O-32_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 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-PBE-q1
&END KIND
&KIND O
BASIS_SET TZV2P-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL

2
benchmarks/QS/00512_H2O/H2O-512_md.inp → benchmarks/CI/H2O-512_md.inp
View file

@ -1,6 +1,6 @@
&GLOBAL
PREFERRED_DIAG_LIBRARY ScaLAPACK
PRINT_LEVEL medium
PRINT_LEVEL low
PROJECT H2O-512_md
RUN_TYPE MD
&END GLOBAL

12
ci/cscs-ci.yml
View file

@ -8,7 +8,7 @@ stages:
variables:
PERSIST_IMAGE_NAME: $CSCS_REGISTRY_PATH/cp2k:$CI_COMMIT_SHORT_SHA
build_cp2k:
build cp2k eiger:
extends: .container-builder-cscs-zen2
stage: build
timeout: 1h
@ -29,18 +29,18 @@ build_cp2k:
DOCKERFILE: ci/docker/build_cp2k_psmp.Dockerfile
MPICH_VERSION: 3.1.4
test_cp2k:
test cp2k eiger:
extends: .container-runner-eiger-zen2
stage: test
needs: [build_cp2k]
needs: ["build cp2k eiger"]
timeout: 1h
image: ${PERSIST_IMAGE_NAME}
script:
- cp2k.popt /opt/cp2k/benchmarks/QS/00512_H2O/H2O-512_md.inp
- cp2k /opt/cp2k/benchmarks/CI/H2O-128_md.inp
variables:
OMP_NUM_THREADS: 1
OMP_NUM_THREADS: 2
SLURM_CONSTRAINT: mc
SLURM_HINT: nomultithread
SLURM_JOB_NUM_NODES: 1
SLURM_NTASKS_PER_NODE: 128
SLURM_NTASKS_PER_NODE: 64
USE_MPI: YES

6
ci/docker/build_cp2k_psmp.Dockerfile
View file

@ -113,7 +113,7 @@ RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build
# Stage 1b: Build CP2K with CMake
WORKDIR /opt/cp2k
COPY ./CMakeLists.txt .
COPY ./benchmarks/QS/00512_H2O ./benchmarks/QS/00512_H2O
COPY ./benchmarks/CI ./benchmarks/CI
COPY ./cmake ./cmake
COPY ./data ./data
COPY ./src ./src
@ -191,8 +191,8 @@ COPY --from=build /opt/cp2k/share ./share
COPY --from=build /opt/cp2k/tests ./tests
COPY --from=build /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
# Install CP2K/Quickstep benchmarks
COPY --from=build /opt/cp2k/benchmarks/QS ./benchmarks/QS
# Install CP2K/Quickstep CI benchmarks
COPY --from=build /opt/cp2k/benchmarks/CI ./benchmarks/CI
# Create links to CP2K binaries
WORKDIR /opt/cp2k/bin