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benchmarks: Add RI-HFX_H2O-32.inp (Augustin Bussy)
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oschuett committed Dec 14, 2021
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182 changes: 182 additions & 0 deletions benchmarks/QS_single_node/RI-HFX_H2O-32.inp
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&GLOBAL
PROJECT RI-HFX_H2O-32
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL MEDIUM
PREFERRED_DIAG_LIBRARY SCALAPACK
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME EMSL_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
AUTO_BASIS RI_HFX SMALL
SORT_BASIS EXP !sorts the basis element by exponent for maximum sparsity (probably negligible in such small systems)

&QS
METHOD GAPW
&END QS

&MGRID
CUTOFF 400
REL_CUTOFF 50
NGRIDS 5
&END MGRID

&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
MAX_SCF 3 !16

&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 1 !5
&END OUTER_SCF

&OT
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT

&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF

&XC
&XC_FUNCTIONAL PBE
&PBE
SCALE_X 0.75
&END PBE
&END XC_FUNCTIONAL
&HF
FRACTION 0.25
&SCREENING
EPS_SCHWARZ 1.0E-10
EPS_SCHWARZ_FORCES 1.0E-7
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 4.5
&END INTERACTION_POTENTIAL
&RI
RI_FLAVOR RHO !Using the RHO flavor, which involve more sparse contractions than the MO flavor
RI_METRIC IDENTITY !Use the overlap as RI metric for maximum sparsity
MIN_BLOCK_SIZE 4 !This is the default block size. Smaller blocks help with sparsity.
MEMORY_CUT 9 !Memory cut: controls the batching of tensor contractions. With this default, at most
&END RI !1/9 of the tensors are sent to the GPU at a given time (note: rounded to a square number)
&END HF
&END XC
&END DFT
&SUBSYS
&CELL
ABC 9.8528 9.8528 9.8528
&END CELL
&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 3-21Gx
POTENTIAL ALL
&END KIND
&KIND O
BASIS_SET 3-21Gx
POTENTIAL ALL
&END KIND
&END SUBSYS
&END FORCE_EVAL
1 change: 1 addition & 0 deletions tools/docker/scripts/test_performance.sh
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Expand Up @@ -54,6 +54,7 @@ BENCHMARKS=(
"QS/H2O-64_nonortho.inp"
"QS_single_node/H2O-hyb.inp"
"QS_single_node/GW_PBE_4benzene.inp"
"QS_single_node/RI-HFX_H2O-32.inp"
"QS_single_node/diag_cu144_broy.inp"
"QS_single_node/bench_dftb.inp"
"QS_single_node/dbcsr.inp"
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