The job is a simple benzene frequency calculation at PBE0/def2-tzvp. The jobs were run on an AMD FX 8150 with 32 gb ram (debian jessie 64 bit linux)
Orca 3.0.3 and G09 (AM64L rev D.01) were supplied as precompiled binaries.
Nwchem 6.5 and Gamess US 5 Dec 2014 (R1) were compiled by me, and the poor performance of either code may thus be due solely to something that I've done. Both codes were linked against ACML 5.3.1 and compiled with gfortran.
I'm also not familiar with orca and gamess, and so I don't know how to get the best performance from either code. I defined the basis set explicitly in all codes.
Also note that for other frequency calculations Orca seems orders of magnitude slower than NWChem -- in fact they are so slow that I haven't let them finish after waiting for a week, when in Nwchem they take a day.
Basically, my empirical but poorly-supported-by-data view is that G09 is by far the fastest, then Nwchem, then Orca and finally Gamess. In the case of Gamess this may well be due to how I compiled it.
Nwchem was compiled roughly as was shown here: http://verahill.blogspot.com.au/2014/09/593-nwchem-65-on-debian-jessie-and.html
I'll post the compilation of Gamess US 5/12/2014 R1 later.
Results
Note: Orca used a symmetry number of 3 in the calculation of S(rot). I've 'corrected' it back to the non-symmetry corrected value so that it can be compared with the output from the other codes. Likewise, I've divided the entropy terms from Orca by 298.15 K.
Overall the results agree very well across the codes although the electronic energy in Orca is noticably different from the others.
| Code | Runtime | 'DFT' energy (H) | ZPE (H) | Hcorr (H) | S(tot) (Cal) | S(trans) (Cal) | S(rot) (Cal) | S(vib) (Cal) |
| G09 | 12 min | -232.04511372 | 0.100682 | 0.106028 | 69.033 | 38.979 | 25.625 | 4.428 |
| Orca | 17 min | -232.04530127 | 0.100605 | 0.105960 | 69.062 | 38.974 | 25.628 | 4.461 |
| Nwchem | 41 min | -232.04516624 | 0.100836 | 0.106162 | 68.950 | 38.962 | 25.614 | 4.375 |
| Gamess | 76 min | -232.04517728 | 0.100701 | 0.10604 | 69.011 | 38.979 | 25.625 | 4.407 |
G09 input:
%nprocshared=8
%Mem=3500000000
%Chk=benzene_freq.chk
#P rPBE1PBE/GEN 5D 7F Freq=() NoSymm Integral(UltraFine ) Punch=(MO) Pop=()
benzene freq
0 1 ! charge and multiplicity
C 1.20188 0.693923 0.00000
C 9.00000e-06 1.38776 0.00000
C -1.20188 0.693842 0.00000
C -1.20188 -0.693933 0.00000
C -1.60000e-05 -1.38777 0.00000
C 1.20188 -0.693829 0.00000
H 2.14078 1.23611 0.00000
H 5.10000e-05 2.47197 0.00000
H -2.14085 1.23591 0.00000
H -2.14082 -1.23604 0.00000
H -2.60000e-05 -2.47197 0.00000
H 2.14082 -1.23594 0.00000
C 0
S 6 1.00
13575.34968200 0.00022246
2035.23336800 0.00172327
463.22562359 0.00892557
131.20019598 0.03572798
42.85301589 0.11076260
15.58418577 0.24295628
S 2 1.00
6.20671385 0.41440263
2.57648965 0.23744969
S 1 1.00
0.57696339 1.00000000
S 1 1.00
0.22972831 1.00000000
S 1 1.00
0.09516444 1.00000000
P 4 1.00
34.69723224 0.00533337
7.95826228 0.03586411
2.37808269 0.14215873
0.81433208 0.34270472
P 1 1.00
0.28887547 1.00000000
P 1 1.00
0.10056824 1.00000000
D 1 1.00
1.09700000 1.00000000
D 1 1.00
0.31800000 1.00000000
F 1 1.00
0.76100000 1.00000000
****
H 0
S 3 1.00
34.06134100 0.00602520
5.12357460 0.04502109
1.16466260 0.20189726
S 1 1.00
0.32723041 1.00000000
S 1 1.00
0.10307241 1.00000000
P 1 1.00
0.80000000 1.00000000
****
Orca input
%pal nprocs 8 end ! DFT pbe0 def2-tzvp printbasis ! freq %basis newgto H S 3 1 34.0613410 0.60251978E-02 2 5.1235746 0.45021094E-01 3 1.1646626 0.20189726 S 1 1 0.32723041 1.0000000 S 1 1 0.10307241 1.0000000 P 1 1 0.8000000 1.0000000 end newgto C S 6 1 13575.3496820 0.22245814352E-03 2 2035.2333680 0.17232738252E-02 3 463.22562359 0.89255715314E-02 4 131.20019598 0.35727984502E-01 5 42.853015891 0.11076259931 6 15.584185766 0.24295627626 S 2 1 6.2067138508 0.41440263448 2 2.5764896527 0.23744968655 S 1 1 0.57696339419 1.0000000 S 1 1 0.22972831358 1.0000000 S 1 1 0.95164440028E-01 1.0000000 P 4 1 34.697232244 0.53333657805E-02 2 7.9582622826 0.35864109092E-01 3 2.3780826883 0.14215873329 4 0.81433208183 0.34270471845 P 1 1 0.28887547253 1.0000000 P 1 1 0.10056823671 1.0000000 D 1 1 1.09700000 1.0000000 D 1 1 0.31800000 1.0000000 F 1 1 0.76100000 1.0000000 end end * xyz 0 1 C 0.03998 -1.38721 0.00000 C 1.22135 -0.65898 0.00000 C 1.18137 0.72823 0.00000 C -0.03998 1.38721 0.00000 C -1.22135 0.65898 0.00000 C -1.18137 -0.72823 0.00000 H 0.07121 -2.47097 0.00000 H 2.17552 -1.17381 0.00000 H 2.10431 1.29715 0.00000 H -0.07121 2.47097 0.00000 H -2.17552 1.17381 0.00000 H -2.10431 -1.29715 0.00000 *
nwchem input
cratch_dir /home/me/scratch
Title "benzene freq"
Start freq
echo
charge 0
geometry noautosym units angstrom
C 1.20188 0.693923 0.00000
C 9.00000e-06 1.38776 0.00000
C -1.20188 0.693842 0.00000
C -1.20188 -0.693933 0.00000
C -1.60000e-05 -1.38777 0.00000
C 1.20188 -0.693829 0.00000
H 2.14078 1.23611 0.00000
H 5.10000e-05 2.47197 0.00000
H -2.14085 1.23591 0.00000
H -2.14082 -1.23604 0.00000
H -2.60000e-05 -2.47197 0.00000
H 2.14082 -1.23594 0.00000
end
basis "ao basis" spherical print
H S
34.061341000000 0.006025197800
5.123574600000 0.045021094000
1.164662600000 0.201897260000
H S
0.327230410000 1.000000000000
H S
0.103072410000 1.000000000000
H P
0.800000000000 1.000000000000
C S
13575.349682000000 0.000222458144
2035.233368000000 0.001723273825
463.225623590000 0.008925571531
131.200195980000 0.035727984502
42.853015891000 0.110762599310
15.584185766000 0.242956276260
C S
6.206713850800 0.414402634480
2.576489652700 0.237449686550
C S
0.576963394190 1.000000000000
C S
0.229728313580 1.000000000000
C S
0.095164440028 1.000000000000
C P
34.697232244000 0.005333365781
7.958262282600 0.035864109092
2.378082688300 0.142158733290
0.814332081830 0.342704718450
C P
0.288875472530 1.000000000000
C P
0.100568236710 1.000000000000
C D
1.097000000000 1.000000000000
C D
0.318000000000 1.000000000000
C F
0.761000000000 1.000000000000
END
dft
mult 1
direct
XC pbe0
grid xfine
convergence density 1e-08
mulliken
end
task dft energy
task dft freq
gamess US input:
$SYSTEM MWORDS=3500 $END $CONTRL RUNTYP=Hessian $END $CONTRL SCFTYP=RHF $END $DFT DFTTYP=PBE0 $END $CONTRL ICHARG=0 MULT=1 $END $CONTRL ISPHER=1 $END $SCF DIRSCF=.TRUE. $END $BASIS EXTFIL=.TRUE. GBASIS=DEF2TZVP $END $DATA Benzene C1 C 6.000000 0.039980 -1.387210 0.000000 C 6.000000 1.221350 -0.658980 0.000000 C 6.000000 1.181370 0.728230 0.000000 C 6.000000 -0.039980 1.387210 0.000000 C 6.000000 -1.221350 0.658980 0.000000 C 6.000000 -1.181370 -0.728230 0.000000 H 1.000000 0.071210 -2.470970 0.000000 H 1.000000 2.175520 -1.173810 0.000000 H 1.000000 2.104310 1.297150 0.000000 H 1.000000 -0.071210 2.470970 0.000000 H 1.000000 -2.175520 1.173810 0.000000 H 1.000000 -2.104310 -1.297150 0.000000 $END
The GAMESS-US vibration analysis executed serially and was as fast as could be expected. For parallel execution, the input file may require additional information such as:
ReplyDelete$SYSTEM MWORDS=20 MEMDDI=190 PARALL=.TRUE. $END
The command line invocation is also more involved. To run GAMESS on 8 cores requires a command like:
$(GAMESSDIR)/rungms inputfile.inp 01 8 >& inputfile.log
rungms is the shell script in the GAMESS home directory where gamess.01.x (or gamess.00.x) resides.
-drhaney
Thank you for the feedback and suggestion.
DeleteI used an edited rungms file and invoked with
/opt/gamess/gamess/rungms benzene.inp 01 8 1 > benzene.out
I'll try later including the parall=.true. etc. once that node is free, but the node was running with eight threads/100%.
Interesting results. I will try this using Molpro to give you two more sets of numbers (2012.1 and 2015.1).
ReplyDeleteThanks -- that would be quite interesting.
Delete