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Add benchmark via CTest.

This commit is contained in:
Ye Luo 2021-06-27 13:28:35 -05:00
parent 1379b9f00f
commit 44559a2488
4 changed files with 818 additions and 0 deletions
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2
test-suite/CMakeLists.txt
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@ -196,3 +196,5 @@ foreach(test_category IN LISTS qe_test_categories)
endforeach()
endforeach()
endforeach()
add_subdirectory(benchmarks)

39
test-suite/benchmarks/CMakeLists.txt Normal file
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@ -0,0 +1,39 @@
message(STATUS "generating benchmarks")
foreach(test_category IN LISTS qe_test_categories)
if(EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${test_category})
message(VERBOSE "generating benchmarks in ${test_category} category")
set(check_pseudo_test_name "benchmark--${test_category}-pseudo")
download_pseudo(${check_pseudo_test_name} "${test_category}" ${CMAKE_CURRENT_SOURCE_DIR} "benchmark--${test_category}")
file(GLOB test_input_file_names
RELATIVE "${CMAKE_CURRENT_SOURCE_DIR}/${test_category}"
"${test_category}/*.in")
foreach(test_input_file IN LISTS test_input_file_names)
string(REGEX REPLACE ".in$" "" test_input_file_name_no_extension ${test_input_file})
set(test_work_dir "${CMAKE_CURRENT_BINARY_DIR}/${test_category}_${test_input_file_name_no_extension}")
message(VERBOSE "Test input file name without extension ${test_input_file_name_no_extension}")
message(VERBOSE "Work directory ${test_work_dir}")
file(MAKE_DIRECTORY "${test_work_dir}")
file(CREATE_LINK ${CMAKE_CURRENT_SOURCE_DIR}/${test_category}/${test_input_file}
${test_work_dir}/${test_input_file} SYMBOLIC)
set(test_name "benchmark--${test_category}_${test_input_file_name_no_extension}")
set(test_binary "${qe_BINARY_DIR}/bin/${test_category}.x")
message(VERBOSE "test name : ${test_name}")
qe_runner(${test_name} ${test_category} ${test_binary} ${test_input_file} "${test_input_file_name_no_extension}.out")
set_tests_properties(${test_name} PROPERTIES
WORKING_DIRECTORY ${test_work_dir}
ENVIRONMENT "ESPRESSO_PSEUDO=${ESPRESSO_PSEUDO};OMP_NUM_THREADS=${actual_test_num_threads}"
PROCESSORS ${TOT_PROCS} PROCESSOR_AFFINITY TRUE
REQUIRED_FILES ${test_input_file}
PASS_REGULAR_EXPRESSION "JOB DONE"
LABELS "benchmark--${test_category}"
DEPENDS ${check_pseudo_test_name})
endforeach()
endif()
endforeach()

150
test-suite/benchmarks/pw/ausurf.in Normal file
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@ -0,0 +1,150 @@
&CONTROL
title = ' DEISA pw benchmark ',
calculation = 'scf',
restart_mode = 'from_scratch', ! 'restart',
tprnfor = .TRUE.,
etot_conv_thr = 1.d-8,
prefix = 'ausurf'
outdir = './out'
disk_io = 'none'
/
&SYSTEM
ibrav = 8,
celldm(1) = 38.7583,
celldm(2) = 0.494393,
celldm(3) = 1.569966,
nat = 112,
ntyp = 1,
nbnd = 800,
ecutwfc = 25.0,
ecutrho = 200.0,
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
/
&ELECTRONS
diagonalization='david'
electron_maxstep = 2
mixing_beta = 0.7
/
ATOMIC_SPECIES
AU 196.96 Au.pbe-nd-van.UPF
K_POINTS (automatic)
2 2 1 1 1 0
ATOMIC_POSITIONS (angstrom)
AU 29.285000 40.578999 7.173000
AU 29.285000 35.511002 7.173000
AU 32.214001 40.578999 7.173000
AU 32.214001 35.511002 7.173000
AU 35.141998 40.578999 7.173000
AU 35.141998 35.511002 7.173000
AU 38.070999 40.578999 7.173000
AU 38.070999 35.511002 7.173000
AU 40.999001 40.578999 7.173000
AU 40.999001 35.511002 7.173000
AU 43.928001 40.578999 7.173000
AU 43.928001 35.511002 7.173000
AU 46.855999 40.578999 7.173000
AU 46.855999 35.511002 7.173000
AU 29.285000 42.270000 4.782000
AU 29.285000 37.202000 4.782000
AU 32.214001 42.270000 4.782000
AU 32.214001 37.202000 4.782000
AU 35.141998 42.270000 4.782000
AU 35.141998 37.202000 4.782000
AU 38.070999 42.270000 4.782000
AU 38.070999 37.202000 4.782000
AU 40.999001 42.270000 4.782000
AU 40.999001 37.202000 4.782000
AU 43.928001 42.270000 4.782000
AU 43.928001 37.202000 4.782000
AU 46.855999 42.270000 4.782000
AU 46.855999 37.202000 4.782000
AU 30.749001 43.115002 7.173000
AU 30.749001 38.047001 7.173000
AU 33.678001 43.115002 7.173000
AU 33.678001 38.047001 7.173000
AU 36.605999 43.115002 7.173000
AU 36.605999 38.047001 7.173000
AU 39.535000 43.115002 7.173000
AU 39.535000 38.047001 7.173000
AU 42.464001 43.115002 7.173000
AU 42.464001 38.047001 7.173000
AU 45.391998 43.115002 7.173000
AU 45.391998 38.047001 7.173000
AU 48.320999 43.115002 7.173000
AU 48.320999 38.047001 7.173000
AU 30.749001 34.666000 4.782000
AU 30.749001 39.737999 4.782000
AU 33.678001 34.666000 4.782000
AU 33.678001 39.737999 4.782000
AU 36.605999 34.666000 4.782000
AU 36.605999 39.737999 4.782000
AU 39.535000 34.666000 4.782000
AU 39.535000 39.737999 4.782000
AU 42.464001 34.666000 4.782000
AU 42.464001 39.737999 4.782000
AU 45.391998 34.666000 4.782000
AU 45.391998 39.737999 4.782000
AU 48.320999 34.666000 4.782000
AU 48.320999 39.737999 4.782000
AU 29.285000 40.578999 0.000000
AU 29.285000 35.511002 0.000000
AU 32.214001 40.578999 0.000000
AU 32.214001 35.511002 0.000000
AU 35.141998 40.578999 0.000000
AU 35.141998 35.511002 0.000000
AU 38.070999 40.578999 0.000000
AU 38.070999 35.511002 0.000000
AU 40.999001 40.578999 0.000000
AU 40.999001 35.511002 0.000000
AU 43.928001 40.578999 0.000000
AU 43.928001 35.511002 0.000000
AU 46.855999 40.578999 0.000000
AU 46.855999 35.511002 0.000000
AU 30.749001 41.424000 2.391000
AU 30.749001 36.355999 2.391000
AU 33.678001 41.424000 2.391000
AU 33.678001 36.355999 2.391000
AU 36.605999 41.424000 2.391000
AU 36.605999 36.355999 2.391000
AU 39.535000 41.424000 2.391000
AU 39.535000 36.355999 2.391000
AU 42.464001 41.424000 2.391000
AU 42.464001 36.355999 2.391000
AU 45.391998 41.424000 2.391000
AU 45.391998 36.355999 2.391000
AU 48.320999 41.424000 2.391000
AU 48.320999 36.355999 2.391000
AU 29.285000 43.959999 2.391000
AU 29.285000 38.893002 2.391000
AU 32.214001 43.959999 2.391000
AU 32.214001 38.893002 2.391000
AU 35.141998 43.959999 2.391000
AU 35.141998 38.893002 2.391000
AU 38.070999 43.959999 2.391000
AU 38.070999 38.893002 2.391000
AU 40.999001 43.959999 2.391000
AU 40.999001 38.893002 2.391000
AU 43.928001 43.959999 2.391000
AU 43.928001 38.893002 2.391000
AU 46.855999 43.959999 2.391000
AU 46.855999 38.893002 2.391000
AU 30.749001 43.115002 0.000000
AU 30.749001 38.047001 0.000000
AU 33.678001 43.115002 0.000000
AU 33.678001 38.047001 0.000000
AU 36.605999 43.115002 0.000000
AU 36.605999 38.047001 0.000000
AU 39.535000 43.115002 0.000000
AU 39.535000 38.047001 0.000000
AU 42.464001 43.115002 0.000000
AU 42.464001 38.047001 0.000000
AU 45.391998 43.115002 0.000000
AU 45.391998 38.047001 0.000000
AU 48.320999 43.115002 0.000000
AU 48.320999 38.047001 0.000000

627
test-suite/benchmarks/pw/psiwat.in Normal file
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@ -0,0 +1,627 @@
snapshot deisa
starting structure
&CONTROL
calculation = 'scf',
restart_mode='from_scratch',
prefix='ser',
nstep=2000,
tprnfor = .true.,
outdir = './out',
max_seconds = 21400
!disk_io = 'none'
/
&SYSTEM
ibrav=8,
celldm(1)=19.197998
celldm(2)=2.0207698
celldm(3)=3.2144896
nat=586
ntyp=5
ecutwfc=25.0,
ecutrho=200.0,
occupations='smearing',
smearing='gaussian',
degauss=0.004,
/
&ELECTRONS
diagonalization = 'david'
electron_maxstep = 5,
mixing_mode = 'plain',
mixing_beta = 0.3,
conv_thr = 1.0d-8,
/
ATOMIC_SPECIES
Au 196.96654 Au.pbe-van_ak.UPF
O 15.999 O.pbe-van_bm.UPF
C 12.01 C.pbe-van_bm.UPF
N 14.01 N.pbe-van_bm.UPF
H 2.008 H.pbe-van_bm.UPF
ATOMIC_POSITIONS (angstrom)
N 2.427420 5.361463 19.019363
H 1.506816 5.272603 18.739481
C 3.072931 6.765422 18.854154
H 4.140863 6.662127 19.293635
C 3.361068 7.228558 17.348539
H 3.789167 6.343562 16.776181
H 4.116256 8.022482 17.314936
O 2.243203 7.794037 16.582291
H 1.958272 7.144472 15.829325
C 2.142876 7.774034 19.591562
O 0.925679 7.620361 19.670462
N 2.798214 8.861281 20.042315
H 3.811434 8.737665 20.103329
C 2.198683 10.064047 20.524924
H 1.115156 10.050183 20.324895
C 2.396770 10.265029 22.061972
H 1.691567 11.114199 22.326348
H 3.469025 10.509773 22.304864
O 2.003125 9.078402 22.813615
H 2.726733 8.477469 23.039573
C 2.847586 11.260993 19.792543
O 4.081690 11.306237 19.527796
N 1.965422 12.247590 19.626011
H 0.937770 11.850125 19.716924
C 2.186226 13.372038 18.724558
H 3.280882 13.542116 18.617717
C 1.663860 12.939066 17.369389
H 0.653539 12.511544 17.362245
H 2.364881 12.138156 17.006744
O 1.663928 13.975724 16.317014
H 2.589692 14.259468 16.256318
C 1.612344 14.597083 19.321840
O 0.393377 14.799176 19.486943
N 2.507257 15.597810 19.632202
H 3.495791 15.402438 19.391850
C 2.056292 16.954091 19.829480
H 1.131582 17.052094 19.318189
C 2.026060 17.331182 21.394415
H 1.444225 16.432640 21.751874
H 1.413363 18.270471 21.444740
O 3.286665 17.496391 22.018738
H 3.676113 16.556837 22.150027
C 2.992517 18.025568 19.184730
O 4.241893 18.024404 19.016029
N 2.317843 19.173406 18.798802
H 1.311004 19.178433 18.966709
C 2.897604 20.439145 18.354028
H 3.913470 20.531803 18.772290
C 3.215639 20.589378 16.848096
H 3.935161 19.803444 16.567686
H 3.632520 21.583331 16.741097
O 12.255581 20.510319 15.962942
H 11.991257 19.495622 15.872188
C 1.986467 0.995842 18.883258
O 0.715717 0.999129 18.904214
N 2.666565 2.064452 19.318295
H 3.743689 2.007274 19.391057
C 2.014688 3.218105 19.956853
H 0.985343 3.221614 19.570765
C 1.911911 2.965968 21.462467
H 1.995489 3.855658 22.096791
H 2.730601 2.302110 21.748328
O 0.635711 2.322034 21.798494
H 0.103621 3.031814 22.263800
C 3.005053 4.417750 19.642045
O 4.227876 4.263500 19.897426
N 7.179450 3.282130 19.624159
H 6.167664 3.318014 19.175787
C 7.763503 1.962448 19.767672
H 8.815719 2.065891 19.503877
C 7.854045 1.486913 21.226295
H 6.978733 0.891552 21.593015
H 7.917864 2.277107 21.935181
O 8.972249 0.587487 21.282018
H 9.797924 1.091152 21.066272
C 7.045833 0.871512 19.021744
O 5.783587 0.837174 18.901991
N 7.863094 20.453326 18.532837
H 8.851015 20.685476 18.761230
C 7.445521 19.274479 17.869249
H 6.399761 19.358724 17.944181
C 7.774722 19.448366 16.406128
H 8.829689 19.651200 16.276532
H 7.211942 20.322673 16.002313
O 7.494999 18.212473 15.684383
H 7.679628 18.262322 14.726308
C 8.121544 17.945133 18.515745
O 9.371778 17.734362 18.397368
N 7.222631 17.186293 19.114667
H 6.274663 17.543488 19.090008
C 7.369689 16.080737 20.050305
H 8.467838 15.868113 20.352994
C 6.663661 16.496670 21.362082
H 5.575144 16.634944 21.207986
H 7.202575 17.387592 21.683504
O 6.751134 15.544681 22.426257
H 7.715401 15.430749 22.723337
C 6.779551 14.806108 19.394443
O 5.567101 14.696727 19.169596
N 7.659043 13.830517 19.132289
H 8.666014 14.046898 19.339621
C 7.402604 12.535092 18.573266
H 6.274928 12.510432 18.549559
C 7.746940 12.508527 16.976951
H 7.245703 11.634380 16.541756
H 8.818259 12.302254 16.786976
O 7.311004 13.657318 16.339663
H 7.978719 14.344877 16.319343
C 7.952578 11.418582 19.490912
O 9.149788 11.570455 19.850858
N 7.207179 10.339801 19.633790
H 6.265562 10.365308 19.252677
C 7.844044 9.214983 20.266104
H 8.952987 9.174342 20.185245
C 7.396783 9.144972 21.771136
H 6.317686 8.838791 21.685303
H 7.625758 10.203379 22.096051
O 8.070479 8.228861 22.602526
H 8.688875 8.675645 23.248810
C 7.234908 7.864152 19.704171
O 5.934932 7.823670 19.491494
N 7.993483 6.780557 19.579761
H 9.029136 6.674880 19.596113
C 7.309998 5.634888 19.036878
H 6.277256 5.587263 19.417092
C 7.163787 5.804860 17.518087
H 6.623021 6.750499 17.364679
H 6.519937 4.978222 17.116760
O 8.415555 5.861270 16.840953
H 8.579759 6.786378 16.499739
C 8.051217 4.346480 19.359465
O 9.278696 4.243571 19.234314
Au 3.306187 11.937651 5.978801
Au 3.873872 11.119332 13.345685
Au 8.502393 10.324561 5.776443
Au 9.369926 10.077012 13.795856
Au 5.337914 13.948048 5.656479
Au 3.023342 13.767175 13.459194
Au 10.101830 15.216908 5.456767
Au 8.367559 12.615950 13.131422
Au 4.246005 16.861379 5.531911
Au 2.460721 16.373001 12.837040
Au 9.138993 18.082719 5.496297
Au 7.845314 15.385874 12.593143
Au 3.446181 19.428946 5.291823
Au 1.811378 19.327873 13.013415
Au 11.044295 20.075177 4.842430
Au 6.604764 20.703363 13.096813
Au 5.633936 0.786791 5.307010
Au 5.979700 3.007609 13.048341
Au 10.433519 2.141685 5.387339
Au 8.640085 2.295416 13.390030
Au 4.966273 3.414605 5.640762
Au 5.092053 5.798298 13.675469
Au 9.760829 4.898777 5.689817
Au 10.613968 4.177165 13.713146
Au 3.615343 8.944203 5.952765
Au 4.524257 8.563354 13.696953
Au 8.961031 7.521405 6.241008
Au 9.765803 7.175376 13.573814
Au 4.001700 13.363942 8.250558
Au 9.355373 11.235857 8.250822
Au 3.196070 16.307913 8.335014
Au 7.530559 17.560210 8.513241
Au 2.416370 18.214220 10.573010
Au 7.132724 19.647443 10.454686
Au 1.985525 -1.594527 7.953372
Au 6.757220 -0.149838 7.847536
Au 3.834216 4.331869 8.139960
Au 10.536549 2.960433 10.735467
Au 4.391031 6.159091 5.870266
Au 10.859876 8.446247 8.592723
Au 5.259713 9.997847 8.315435
Au 7.863041 9.078772 8.602672
Au 2.168626 12.850482 10.693768
Au 7.947127 11.342380 10.605289
Au -1.616466 14.678629 7.842033
Au 3.930065 14.888819 10.515488
Au -0.540724 18.229143 10.462094
Au 5.682038 16.990233 10.516864
Au 1.282752 20.803430 10.736525
Au 6.115328 22.699895 9.189529
Au 1.251652 1.636692 13.218154
Au 7.935538 3.619269 10.867867
Au 4.545265 6.803682 11.243636
Au 10.026423 5.737125 10.228039
Au 3.437783 9.665789 10.739171
Au 9.210590 8.528323 11.391382
Au 2.382440 10.880356 8.385180
Au 6.005577 11.120020 6.099135
Au 1.113447 13.985355 7.949032
Au 6.785425 12.583406 8.245848
Au 0.177986 16.754961 8.141812
Au 6.002614 15.541611 7.977449
Au -0.666271 19.550445 7.694657
Au 4.706897 18.503150 8.142552
Au 1.111441 1.132529 7.796418
Au 4.044426 0.615623 7.981471
Au 0.636917 3.973770 8.114982
Au 7.762127 4.168513 8.264581
Au 3.440249 7.642163 8.804394
Au 6.149513 6.632281 8.706814
Au 0.529870 12.264101 5.935990
Au 1.057613 11.927703 13.132745
Au 8.014809 13.216566 5.445390
Au 5.796393 13.187726 13.062734
Au 2.568493 14.665241 5.604514
Au 0.336057 14.522205 12.972034
Au 7.148917 16.113175 5.435018
Au 4.974306 15.915369 12.840692
Au 1.648910 17.398493 5.493651
Au -0.097544 17.204603 12.804073
Au 6.352452 18.709265 5.713577
Au 4.482590 18.828277 12.447460
Au 2.885465 1.431318 5.349397
Au -0.794538 -0.245149 12.649924
Au 8.348984 0.298603 5.107892
Au 4.034054 1.068318 13.253450
Au 2.304677 4.167205 5.584775
Au 3.168199 3.549783 13.588101
Au 7.823670 2.994898 5.605942
Au 7.959510 5.138155 13.399661
Au 1.618969 6.803417 6.251803
Au 2.286844 6.208834 13.409610
Au 7.053347 5.477723 5.923449
Au 7.170719 7.730377 13.811467
Au 1.125168 9.662878 5.848517
Au 1.782702 9.214877 13.325788
Au 6.415848 8.259765 6.404576
Au 6.515704 10.501518 13.597203
Au 4.857887 11.855153 10.468074
Au 1.322974 15.645912 10.247724
Au 4.430699 20.509102 10.449023
Au 2.883480 2.383720 9.738709
Au 5.164059 4.035594 10.661805
Au 7.350110 6.624767 11.106579
Au 6.200314 9.134442 11.024027
Au 9.413477 13.839672 10.457702
Au 6.895124 14.150034 10.518981
Au 7.375405 18.074358 12.581607
Au -1.416141 1.256155 9.186513
Au 12.577215 4.997061 10.396264
Au 11.678566 7.553155 11.142404
Au 10.784575 10.576925 10.612962
O 8.178642 8.722848 16.779568
H 7.814198 8.882607 15.913834
H 8.924147 9.327697 16.833703
O 9.511004 15.333486 16.787664
H 10.359010 14.946287 16.459522
H 9.757707 15.928916 17.530100
O 4.729975 14.395943 16.760729
H 4.860295 14.468864 17.770717
H 5.450788 13.879995 16.402953
O 15.400109 12.700619 31.311351
H 14.521834 12.305800 31.585835
H 15.422864 12.576262 30.339941
O 10.639210 -1.334881 33.509711
H 10.360492 -1.276174 32.526553
H 11.044348 -0.411982 33.517543
O 3.718257 -5.619489 -0.369993
H 4.414919 -6.340493 -0.733984
H 3.669700 -5.662141 0.586106
O 1.128253 17.984081 16.129262
H 0.207791 17.698960 16.321407
H 1.720434 17.244767 16.311723
O 0.775260 9.945723 16.555091
H 1.591029 9.367703 16.362365
H 0.709558 10.552742 15.843771
O 0.391134 4.348777 16.752686
H -0.435163 4.846399 16.739986
H 0.792945 4.752354 15.974584
O 9.575564 1.539720 16.208163
H 10.412404 0.996948 16.210491
H 9.891324 2.458472 16.530431
O 5.094858 3.185984 16.562341
H 5.717863 2.539716 16.084653
H 4.310708 3.153710 15.970403
O 3.968584 9.605833 3.038746
H 3.550196 10.500512 3.272849
H 4.874297 9.644145 3.501808
O 6.780980 15.751536 26.443663
H 6.740657 14.948827 25.840560
H 6.638102 16.434068 25.712764
O 3.289698 11.255860 27.530011
H 4.060185 11.766939 27.851168
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O 7.338098 5.427398 25.915068
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