GAMESS
Description¶
GAMESS (General Atomic and Molecular Electronic Structure System) is a general purpose electronic structure code for computational chemistry. Its primary focus is on ab initio quantum chemistry calculations. The software can also do DFT calculations and other semi-empirical calculations (AM1, PM3), quantum mechanics/molecular mechanics (QM/MM) calculations, and can handle solvent effects. GAMESS has several fragmentation methods that can scale to as many as 260,000 cores, so users can apply GAMESS to very large molecular species.
Versions¶
Following versions of GAMESS are currently available:
- Runtime dependencies:
You can load selected version (also with runtime dependencies) as a one module by following commands:
module load GAMESS-US/2022-R2-intel-2022a
User guide¶
You can find the software documentation and user guide on the official GAMESS website.
Additional documents pertaining to GROMACS installation and running can be found here.
Benchmarks¶
In order to better understand how GAMESS utilises the available hardware on Devana and how to get good performance we can examine the effect on benchmark performance of the choice of the number of MPI ranks per node and OpenMP thread.
Following command has been used to run the benchmarks:
rungms-dev $bechmark.inp 22 $processes $SLURM_NTASKS # Single node
rungms-dev-02 $benchmark.inp 22 $processes $SLURM_JOB_NUM_NODES # Cross node
For more information about these benchmarks systems see following page.
Info
"Single-node benchmarks have been run on local /work/ storage native to each compute node, which are generally faster than shared storage hosting /home/ and /scratch/ directories."
OpenMP
Current version of GAMESS-US is compiled without OpenMP support. Thus, the best performance can be achieved with maximum number of MPI ranks each running on single OMP thread, export OMP_NUM_THREADS=1. Following methods are threaded in OpenMP threaded version of GAMESS-US:
* HF (see INTOMP in $INTGRL)
* DFT (see BFCTYP in $DFT)
* RI-MP2 (see CODE=OMPRIMP2 in $MP2)
* RI-CC (see CCERI=RI in $CCINP)
Benchmarks have been made on following systems:
Following file was used as input file for this benchmark:
GAMESS US Input file
$CONTRL EXETYP=RUN $END
$SYSTEM PARALL=.T. $END
$SYSTEM MWORDS=35 $END
$SYSTEM MEMDDI=2050 $END
$CONTRL SCFTYP=RHF MULT=1 ICHARG=0 ISPHER=1 $END
$CONTRL CCTYP=CCSD $END
$CONTRL RUNTYP=ENERGY $END
$CONTRL MPLEVL=0 $END
$CONTRL MAXIT=100 $END
$CONTRL QMTTOL=1.0E-6 $END
$SCF DIRSCF=.T. $END
$BASIS GBASIS=CCT $END
$STATPT NSTEP=1000 OPTTOL=0.0001 $END
$DATA
water clusters : 7CH2 : CCT : OPTTOL=0.000005
C1
O 8.0 -3.0951758970 1.4244379757 0.5546440044
H 1.0 -3.1132340930 1.7058531514 1.4514871489
H 1.0 -3.2171627203 0.4833128188 0.5677551650
O 8.0 1.8527753162 -2.0605988894 0.5412044663
H 1.0 1.8458518291 -2.3994661322 1.4181963505
H 1.0 2.4340277114 -1.3056538575 0.5483267285
O 8.0 -3.0322235143 -1.4657462889 0.4468861586
H 1.0 -2.2193470014 -1.6406818026 -0.0098969892
H 1.0 -3.6821411623 -2.0316005083 0.0711846541
O 8.0 1.8818017736 2.4407567650 -0.2574576978
H 1.0 1.0230359799 2.1475794541 -0.5498033506
H 1.0 1.7626702940 3.2912262126 0.1238270481
O 8.0 -0.6219683444 1.3936014389 -1.0554643774
H 1.0 -1.4169644660 1.5651233331 -0.5689408435
H 1.0 -0.5731238259 0.4536549811 -1.1397887993
O 8.0 -0.4787282639 -1.6665647844 -0.9652905728
H 1.0 -0.3333249277 -2.1227446106 -1.7751178465
H 1.0 0.2940158154 -1.8222875454 -0.4266008700
O 8.0 3.4713890637 0.2595624564 0.5832230041
H 1.0 4.2571294158 0.3150784811 0.0698152035
H 1.0 2.9607770170 1.0351473513 0.3718614149
$END
| Single node Performance | Cross-node Performance |
|---|---|
 |
 |
Following file was used as input file for this benchmark:
GAMESS US Input file
$CONTRL EXETYP=RUN $END
$SYSTEM PARALL=.T. $END
$SYSTEM MWORDS=20 $END
$SYSTEM MEMDDI=425 $END
$CONTRL SCFTYP=RHF MULT=1 ICHARG=0 ISPHER=1 $END
$CONTRL RUNTYP=ENERGY $END
$CONTRL MPLEVL=2 $END
$CONTRL MAXIT=100 $END
$CONTRL QMTTOL=1.0E-6 $END
$SCF DIRSCF=.T. DIIS=.T. SOSCF=.F. FDIFF=.F. $END
$BASIS GBASIS=CCT $END
$STATPT NSTEP=1000 OPTTOL=0.0001 $END
$MP2 CODE=DDI $END
$DATA
s66 : uracil-uracil-bp : CCT
C1
N 7.0 -0.7944836073 0.0905672677 0.0046743582
H 1.0 0.2075257380 0.1619793783 0.0075434119
C 6.0 -1.3360739618 -1.1709702424 0.0035065790
O 8.0 -0.6330229139 -2.1449547370 0.0068940602
C 6.0 -2.7908134227 -1.2229697897 -0.0018639168
H 1.0 -3.2686484844 -2.1776995565 -0.0032052477
C 6.0 -3.4708979523 -0.0831598034 -0.0051825813
H 1.0 -4.5421560426 -0.0526506893 -0.0091567400
N 7.0 -2.8493283081 1.1285757646 -0.0033414517
H 1.0 -3.3685689867 1.9729209686 -0.0054689401
C 6.0 -1.4832625834 1.2735906338 0.0016606533
O 8.0 -0.9620325019 2.3391355672 0.0031653892
N 7.0 4.2018660992 -1.1210396359 -0.0014091181
H 1.0 4.6360528447 -0.2262373154 -0.0026479206
C 6.0 5.0442579041 -2.2255520957 -0.0053103343
O 8.0 6.2243233553 -2.0798000489 -0.0099674047
C 6.0 4.3404602067 -3.5021690622 -0.0032483849
H 1.0 4.9155195753 -4.4019930098 -0.0057928018
C 6.0 3.0126973471 -3.5046367497 0.0017970105
H 1.0 2.4407943422 -4.4108048882 0.0034485759
N 7.0 2.2728262799 -2.3580078924 0.0052933922
H 1.0 1.2719684369 -2.3835498647 0.0079100579
C 6.0 2.8401512444 -1.1239273372 0.0037002438
O 8.0 2.1971244985 -0.1117780269 0.0066034921
$END
| Single node Performance | Cross-node Performance |
|---|---|
 |
 |
Following file was used as input file for this benchmark:
GAMESS US Input file
$CONTRL EXETYP=RUN $END
$SYSTEM PARALL=.T. $END
$SYSTEM MWORDS=31 $END
$SYSTEM MEMDDI=0 $END
$CONTRL SCFTYP=RHF MULT=1 ICHARG=0 ISPHER=1 $END
$CONTRL DFTTYP=PBE0 $END
$DFT NRAD=96 NLEB=1202 $END
$DFT NRAD0=96 NLEB0=1202 $END
$CONTRL RUNTYP=ENERGY $END
$CONTRL MPLEVL=0 $END
$CONTRL MAXIT=100 $END
$CONTRL QMTTOL=1.0E-6 $END
$SCF DIRSCF=.T. DIIS=.T. SOSCF=.F. FDIFF=.F. $END
$BASIS GBASIS=CCT $END
$STATPT NSTEP=1000 OPTTOL=0.0001 $END
$DATA
misc : cholesterol : CCT : OPTTOL=0.000005
C1
O 8.0 7.5520114869 1.6173231512 -0.2576860474
C 6.0 -0.7507162606 -1.1318332646 -0.2865341819
C 6.0 -0.0432685864 -0.4690031478 0.9124733020
C 6.0 1.4783224806 -0.5931007612 0.9313465622
C 6.0 2.0635779415 -0.0145889575 -0.3713024782
C 6.0 -2.2327910611 -0.8087203900 0.0710530450
C 6.0 -0.1890776084 -0.4596379753 -1.5456379936
C 6.0 3.6154729349 -0.1442046526 -0.4459773179
C 6.0 -0.8348176967 -0.9397159854 2.1300137102
C 6.0 1.3401666678 -0.5596886157 -1.6149591418
C 6.0 -2.2845199190 -1.0375128729 1.6075859878
C 6.0 2.0688353801 0.1409270369 2.1334660575
C 6.0 -3.3759723145 -1.5317170611 -0.6698546095
C 6.0 -0.5301830880 -2.6541924266 -0.3426683036
C 6.0 4.2403217290 0.2540753599 0.8925007370
C 6.0 4.1425831343 0.8309428015 -1.5296297741
C 6.0 3.5411624126 0.3865523577 2.0023426302
C 6.0 4.0552346578 -1.5834534333 -0.7900648365
C 6.0 5.7322236093 0.5052716405 0.8951436206
C 6.0 5.6567989528 1.0288223893 -1.5391082739
C 6.0 -4.7661005109 -1.1663559192 -0.1072599250
C 6.0 6.1547699862 1.4928039456 -0.1862230761
C 6.0 -3.3506199221 -1.3344652923 -2.1899896649
C 6.0 -5.2079922984 0.2924024317 -0.2461302329
C 6.0 -6.6197151943 0.5064474263 0.3034954025
C 6.0 -7.1834139713 1.9343224789 0.2293032895
C 6.0 -7.3446284864 2.4362077275 -1.2065545089
C 6.0 -6.3876160080 2.9327806793 1.0715797040
H 1.0 -0.2508797204 0.5958256380 0.8087967986
H 1.0 1.7529094034 -1.6395242362 1.0165172351
H 1.0 1.8571501092 1.0538880917 -0.3331638677
H 1.0 -2.3523457027 0.2553989503 -0.1096547355
H 1.0 -0.4809898501 0.5873703373 -1.5439230221
H 1.0 -0.5971143661 -0.8911455250 -2.4496132001
H 1.0 -0.7484875765 -0.2589483791 2.9668951555
H 1.0 -0.4805289917 -1.9048110112 2.4748996323
H 1.0 1.6099185761 -1.5942758543 -1.7777682584
H 1.0 1.6731024251 -0.0225045944 -2.4946083037
H 1.0 -2.7058632581 -2.0095509136 1.8336934211
H 1.0 -2.9261223819 -0.3090660321 2.0862091874
H 1.0 1.8821823085 -0.4215197600 3.0426020792
H 1.0 1.5620638988 1.0953765014 2.2682129068
H 1.0 -3.2640704822 -2.5964240233 -0.4852298250
H 1.0 -0.9846700877 -3.0719740005 -1.2327102991
H 1.0 0.5167683486 -2.9188449182 -0.3666226451
H 1.0 -0.9670845208 -3.1600107703 0.5083907935
H 1.0 3.6739897209 1.7986265836 -1.3748079094
H 1.0 3.8288873732 0.4904650457 -2.5079388408
H 1.0 4.0501611896 0.6947704646 2.9001526309
H 1.0 3.7976170292 -1.8428759864 -1.8086220721
H 1.0 5.1242453629 -1.7057433496 -0.6930631114
H 1.0 3.5918838943 -2.3047752660 -0.1293751916
H 1.0 6.0353019324 0.8692494562 1.8708070827
H 1.0 6.2762171945 -0.4182561148 0.7234450989
H 1.0 6.1719466970 0.1111206228 -1.8007907914
H 1.0 5.9256300759 1.7607980138 -2.2918315210
H 1.0 -5.4951223986 -1.7939555360 -0.6129976853
H 1.0 -4.8161887989 -1.4448519014 0.9391835410
H 1.0 5.7132788479 2.4638152901 0.0344985137
H 1.0 -3.2676807274 -0.2890883530 -2.4637090971
H 1.0 -4.2616988509 -1.7195295591 -2.6351213180
H 1.0 -2.5253881946 -1.8583600579 -2.6502450967
H 1.0 -4.5129739115 0.9373069474 0.2786601266
H 1.0 -5.1751144225 0.5861079790 -1.2887114923
H 1.0 7.8891001782 1.9480047095 0.5550633572
H 1.0 -6.6395670901 0.1877592103 1.3427952280
H 1.0 -7.3015226892 -0.1549926588 -0.2252070687
H 1.0 -8.1804968533 1.8808320850 0.6600108023
H 1.0 -7.9121003124 1.7337565746 -1.8076646195
H 1.0 -7.8700018068 3.3848067317 -1.2234745323
H 1.0 -6.3860472712 2.5883612918 -1.6896555720
H 1.0 -6.2737570051 2.5838709250 2.0924553913
H 1.0 -6.8918794129 3.8923238169 1.1051891069
H 1.0 -5.3967031093 3.1021048336 0.6655086856
$END
| Single node Performance | Cross-node Performance |
|---|---|
 |
 |
Following file was used as input file for this benchmark:
GAMESS US Input file
$SYSTEM PARALL=.T. $END
$SYSTEM MWORDS=148 $END
$SYSTEM MEMDDI=0 $END
$CONTRL SCFTYP=RHF MULT=1 ICHARG=0 ISPHER=1 $END
$CONTRL DFTTYP=PBE0 $END
$DFT NRAD=96 NLEB=1202 $END
$DFT NRAD0=96 NLEB0=1202 $END
$CONTRL RUNTYP=ENERGY $END
$CONTRL MPLEVL=0 $END
$CONTRL MAXIT=100 $END
$CONTRL QMTTOL=1.0E-6 $END
$SCF DIRSCF=.T. DIIS=.T. SOSCF=.F. FDIFF=.F. $END
$BASIS GBASIS=CCT $END
$STATPT NSTEP=1000 OPTTOL=0.0001 $END
$DATA
misc : valinomycin : CCT
C1
N 7.0 3.1029195993 2.9631985675 0.9620524819
C 6.0 2.4647437926 3.6143829657 2.0864934166
C 6.0 1.1096796974 2.9502379614 2.3220487042
C 6.0 3.3458144630 3.5432935673 3.3428187624
C 6.0 4.6828257714 4.2476723335 3.1125408312
C 6.0 2.6250122940 4.1492860672 4.5480148726
O 8.0 0.9724916000 1.8077936635 2.5906706433
O 8.0 0.1119093255 3.8035149702 2.1682028162
C 6.0 -1.2319485211 3.3513689744 2.2373109349
C 6.0 -2.0074480102 3.9077946335 1.0474595616
C 6.0 -1.8414426828 3.7665166772 3.5627697042
O 8.0 -3.2121970473 3.8970036029 1.0742184132
N 7.0 -1.2959597789 4.3433088389 0.0044263456
C 6.0 -1.9155770477 4.8580972225 -1.2031153479
C 6.0 -2.1087899626 3.6747786115 -2.1495195224
C 6.0 -1.0721028559 5.9717243729 -1.8360079632
C 6.0 -0.8614289014 7.1243453892 -0.8539456508
C 6.0 -1.7273442604 6.4821859311 -3.1202698268
O 8.0 -1.2582224005 3.2094798513 -2.8213556927
O 8.0 -3.3482923282 3.2024559290 -2.0846274705
C 6.0 -3.6710351843 1.9663746891 -2.6994680381
C 6.0 -4.2756219748 1.0244826417 -1.6671522528
C 6.0 -4.6199553854 2.1634361431 -3.8899025549
C 6.0 -5.9376583885 2.8288051467 -3.4918849100
C 6.0 -3.9340664064 2.9265201914 -5.0216039672
O 8.0 -4.4841803868 -0.1214765260 -1.9839890676
N 7.0 -4.5639998061 1.5044631964 -0.4579283649
C 6.0 -5.0918386280 0.6297657951 0.5665526235
C 6.0 -3.9750147671 -0.2886926929 1.0544709468
C 6.0 -5.6926443037 1.4393175239 1.7280591672
C 6.0 -6.8665290221 2.2911725039 1.2447468314
C 6.0 -6.1336898408 0.5238744932 2.8710778600
O 8.0 -2.9288733593 0.0966360041 1.4436911960
O 8.0 -4.3234737712 -1.5642774593 0.9838794226
C 6.0 -3.4096114428 -2.5780158792 1.3701360066
C 6.0 -2.8117359989 -3.2769670067 0.1569755778
C 6.0 -4.1453507905 -3.5644644687 2.2600613741
O 8.0 -2.0413220002 -4.1878752195 0.3394920985
N 7.0 -3.1525533307 -2.8604384563 -1.0610475619
C 6.0 -2.5106678410 -3.4320297054 -2.2268174250
C 6.0 -1.0396699527 -3.0159506091 -2.2287537186
C 6.0 -3.2305057656 -2.9824926307 -3.5101472623
C 6.0 -4.6713202953 -3.4946655939 -3.5274027277
C 6.0 -2.4880192484 -3.4434120742 -4.7634512706
O 8.0 -0.6733591430 -1.9010517000 -2.1049809368
O 8.0 -0.2259352870 -4.0536198797 -2.3725627430
C 6.0 1.1782827537 -3.8476871585 -2.3598751352
C 6.0 1.7765400052 -4.0065195722 -0.9637161031
C 6.0 1.8468475621 -4.8154679721 -3.3449239917
C 6.0 1.5784414776 -6.2831548525 -3.0118506423
C 6.0 1.4560991889 -4.4928890422 -4.7855276452
O 8.0 2.9573777816 -3.8027385445 -0.8300556738
N 7.0 0.9763354260 -4.3764663131 0.0379115098
C 6.0 1.4779808440 -4.5907885164 1.3844699936
C 6.0 1.4823019613 -3.2455068463 2.1102641512
C 6.0 0.6537564505 -5.6407289390 2.1401593092
C 6.0 0.6165250299 -6.9675616961 1.3817126070
C 6.0 1.2206031184 -5.8511348347 3.5456917073
O 8.0 0.5349760745 -2.7404181686 2.6021047390
O 8.0 2.6866316711 -2.7006492137 2.0886122467
C 6.0 2.8898770971 -1.3909141504 2.5942955584
C 6.0 3.9307920852 -0.6923008277 1.7256948624
C 6.0 3.3115533091 -1.4477421154 4.0507356304
O 8.0 4.4172064190 0.3396807703 2.1120368801
N 7.0 4.2178618737 -1.2525488226 0.5467526255
C 6.0 5.1510323512 -0.6610038968 -0.3957007636
C 6.0 4.3287591605 0.2306218438 -1.3249157207
C 6.0 5.9510998716 -1.7233150508 -1.1570769363
C 6.0 6.6902636001 -2.6512796621 -0.1927178893
C 6.0 6.9404936208 -1.0595896350 -2.1169474881
O 8.0 3.8109663103 -0.1206372729 -2.3264982629
O 8.0 4.2205555976 1.4514343935 -0.8248859885
C 6.0 3.3303399367 2.3892430857 -1.4106117755
C 6.0 2.6771496743 3.1825402274 -0.2844142882
C 6.0 4.0853748384 3.2537635404 -2.4354452549
C 6.0 5.1213893324 4.1674950910 -1.7811919343
C 6.0 3.1466410019 4.0327818505 -3.3556456410
O 8.0 1.8023674537 3.9696332165 -0.5476754091
H 1.0 3.7080858762 2.1947511069 1.1432243321
H 1.0 2.2873429705 4.6449310506 1.8231091949
H 1.0 3.5370786160 2.4968857068 3.5456700240
H 1.0 5.2946045200 4.1819604009 4.0042050909
H 1.0 4.5351594754 5.2997387152 2.8880967975
H 1.0 5.2398945580 3.8055727796 2.2985816468
H 1.0 3.2627451397 4.1063006002 5.4221248342
H 1.0 1.7127181609 3.6174557190 4.7883082761
H 1.0 2.3731234229 5.1906402957 4.3737595401
H 1.0 -1.2544018083 2.2765710843 2.1368098900
H 1.0 -2.8738402407 3.4578491504 3.6089173981
H 1.0 -1.7927509459 4.8412931114 3.6868420821
H 1.0 -1.2965935492 3.2961433963 4.3703789947
H 1.0 -0.3035456655 4.2668547996 0.0190498248
H 1.0 -2.8885906177 5.2354736745 -0.9330364565
H 1.0 -0.1079160574 5.5475819827 -2.0879000444
H 1.0 -0.2714743409 7.9044595057 -1.3199464357
H 1.0 -0.3414079752 6.8074948230 0.0391062142
H 1.0 -1.8097030316 7.5607184141 -0.5547505440
H 1.0 -1.1314705604 7.2764788783 -3.5525639413
H 1.0 -2.7162716505 6.8850517864 -2.9219374406
H 1.0 -1.8181754960 5.7040036703 -3.8663957219
H 1.0 -2.7638209232 1.4943159642 -3.0387273838
H 1.0 -4.8368161041 1.1618584526 -4.2405758185
H 1.0 -6.5822113710 2.9195250756 -4.3579282276
H 1.0 -5.7721218734 3.8230472590 -3.0946921975
H 1.0 -6.4716908754 2.2529562176 -2.7458207033
H 1.0 -4.5790231616 2.9562517528 -5.8918146209
H 1.0 -3.0002375761 2.4594908888 -5.3080936626
H 1.0 -3.7221122302 3.9503071614 -4.7374296576
H 1.0 -4.2355899445 2.4059266765 -0.1948414299
H 1.0 -5.8555013173 0.0107623661 0.1228004512
H 1.0 -4.9175384874 2.0997114823 2.0959675938
H 1.0 -7.2683630925 2.8696450187 2.0677782295
H 1.0 -7.6655554488 1.6670706598 0.8562111863
H 1.0 -6.5732883396 2.9844825018 0.4689575043
H 1.0 -6.5794897914 1.1118124898 3.6636189001
H 1.0 -5.3029561255 -0.0209534933 3.3024426063
H 1.0 -6.8728395252 -0.1971621998 2.5374581880
H 1.0 -2.5785977968 -2.1364943349 1.8962046594
H 1.0 -3.4811661566 -4.3660967774 2.5442084931
H 1.0 -5.0012857706 -3.9811256496 1.7433990203
H 1.0 -4.4928712236 -3.0597400550 3.1514856146
H 1.0 -3.6924230700 -2.0334211788 -1.1745744484
H 1.0 -2.5468220465 -4.5075712515 -2.1465188909
H 1.0 -3.2516195798 -1.9001384416 -3.5043518029
H 1.0 -5.1746835786 -3.1521261045 -4.4233991625
H 1.0 -5.2395911916 -3.1420772164 -2.6785382631
H 1.0 -4.6969430481 -4.5801817291 -3.5262047645
H 1.0 -3.0376827194 -3.1441903266 -5.6472106660
H 1.0 -2.3848530352 -4.5233879264 -4.7884205942
H 1.0 -1.5002517714 -3.0070952276 -4.8352937342
H 1.0 1.3917173709 -2.8328207253 -2.6531315305
H 1.0 2.9070908501 -4.6300522511 -3.2346994960
H 1.0 2.1038716210 -6.9226305137 -3.7111298935
H 1.0 0.5224832804 -6.5157397143 -3.0762139730
H 1.0 1.9204018621 -6.5387699688 -2.0162942575
H 1.0 2.0329343090 -5.1015470945 -5.4717995081
H 1.0 1.6480596588 -3.4528256454 -5.0233833142
H 1.0 0.4085540886 -4.6954970880 -4.9673291683
H 1.0 -0.0064565140 -4.4386822147 -0.1031888148
H 1.0 2.5011101547 -4.9197139372 1.2972909876
H 1.0 -0.3565921330 -5.2628385239 2.2282724156
H 1.0 0.0567475887 -7.7016156442 1.9489316830
H 1.0 1.6176636532 -7.3603074415 1.2306679375
H 1.0 0.1435800687 -6.8711869114 0.4146644763
H 1.0 0.6320686863 -6.5878242289 4.0785630790
H 1.0 1.2066379477 -4.9411000728 4.1312383174
H 1.0 2.2429788976 -6.2148755535 3.5049144123
H 1.0 1.9775935923 -0.8211835880 2.4952347874
H 1.0 3.4983855162 -0.4507968360 4.4178726006
H 1.0 4.2131333026 -2.0375437609 4.1644434584
H 1.0 2.5209245673 -1.8967319981 4.6359898296
H 1.0 3.7693371860 -2.1022555582 0.2863069118
H 1.0 5.8178608546 -0.0270595060 0.1669593160
H 1.0 5.2509403825 -2.3125273902 -1.7358796412
H 1.0 7.2746824923 -3.3733534214 -0.7502984116
H 1.0 6.0105552247 -3.2005526657 0.4430749469
H 1.0 7.3720230299 -2.0931693253 0.4422093479
H 1.0 7.4986264516 -1.8139841525 -2.6577668972
H 1.0 7.6565020320 -0.4469336685 -1.5767976874
H 1.0 6.4422840647 -0.4377462903 -2.8487144845
H 1.0 2.5353878447 1.8571755151 -1.9089831107
H 1.0 4.6122849834 2.5311467087 -3.0486580630
H 1.0 5.7178461584 4.6566769564 -2.5420612363
H 1.0 5.7933006584 3.6143467192 -1.1368500785
H 1.0 4.6452877511 4.9424448268 -1.1904573022
H 1.0 3.7216411634 4.4911490487 -4.1523946651
H 1.0 2.6215973683 4.8110221214 -2.8216822697
H 1.0 2.4078581241 3.3822823855 -3.8076724696
$END
| Single node Performance | Cross-node Performance |
|---|---|
 |
 |
Example run script¶
You can copy and modify this script to gamess_run.sh and submit job to a compute node by command sbatch gamess_run.sh.
#!/bin/bash
#SBATCH -J "gamess_job" # name of job in SLURM
#SBATCH --account=<project> # project number
#SBATCH --partition= # selected partition (short, medium, long)
#SBATCH --ntasks= # number of mpi ranks (parallel run)
#SBATCH --time=hh:mm:ss # time limit for a job
#SBATCH -o stdout.%J.out # standard output
#SBATCH -e stderr.%J.out # error output
module load GAMESS-US
export OMP_NUM_THREADS=1
# -- USER MODIFICATION REQUIRED
export USERSCR=`pwd` ### HOME folder, output
export SCRATCH=/work/$SLURM_JOB_ID ### Local scratch, default
# --------------------------------
input=
output=
processes=$(echo "${SLURM_NTASKS} / 2" | bc)
# Start GAMESS-US
rungms-dev $input 22 $processes > $output
Cross-node calculation
For GAMESS-US to run on multiple nodes following changes have to be made in the slurm submission script:
# Define ```SCRATCH``` and ```SCR``` environment variables to shared storage
export SCRATCH=/scratch/<project>/$SLURM_JOB_ID ### Local scratch, default
export SCR=/scratch/<project>/$SLURM_JOB_ID ### Local scratch, default
# Number of pair processes should be equal to number of nodes multipled by 32 (32 pairs per node)
processes=(echo "32 * ${SLURM_JOB_NUM_NODES}" | bc)
# Different script for starting calculation needs to be called and the second variable after version (22) is the number of nodes
rungms-dev-02 $input 22 $processes $SLURM_JOB_NUM_NODES > $output
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