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Re: CPU utilization and possibility of running MP2 optimization for larger system using FF 8.0

Masoud Nahali
masoudnahali@gmail.com


Dear Jia

Did you apply the changes that are required for parallel running ? If you run your jobs on windows please read
the Q3/A3 in the FAQ section.


You can use smaller basis sets at the first steps then you can employ the larger ones in case you need to get higher accuracy. It depends on the physical property that you are going to study. I hope it helps.

Sincerely Yours, m

------------------
Masoud Nahali
SUT †




On Sat Feb 2 '13 3:54am, Jia Huo wrote
--------------------------------------
>Dear All,

>Recently, I tried to optimize a structure with 29 atoms including 4 Be using FF 8.0 with 2 cores.
>I found the total CPU utilization is less than 50–Is this normal for this kind of optimization.
>And also, even though I did DFT optimization before doing MP2 optimization, the structure was not optimized after more than 70 cycles. Is this system too big to do MP2 simulation or is there any problem in my input file?

>the input file is as follow:
>! PCGAMESS STYLE MP2 OPTIMIZATION CALCULATION OF BeO
> $CONTRL SCFTYP=RHF MPLEVL=2 maxit=100 fstint=.true. runtyp=optimize $END
> $CONTRL ICHARG=0 MULT=1 $END
> $MP2 METHOD=1 $END
> $p2p p2p=.t. dlb=.t. $end
> $p2p mxbuf=2048 $end
> $SYSTEM TIMLIM=1000000 MWORDS=250 $END
> $BASIS †EXTFIL=.T. GBASIS=TZVPP $END
> $SCF † †DIRSCF=.True. $END
> $GUESS †GUESS=HUCKEL KDIAG=0 $END
> $STATPT NSTEP=100 $END
> $DATA
>RHF/MP2/TZVPP/BeO
>C1 † † †
>Be † † 4.0 † †18.35750 † †33.20920 † †44.01900
>Be † † 4.0 † †18.17340 † †31.06610 † †45.70640
>Be † † 4.0 † †20.27050 † †32.85990 † †46.03440
>Be † † 4.0 † †20.23010 † †31.17940 † †43.87550
>O † † 8.0 † †19.25910 † †32.09230 † †44.91450
>O † † 8.0 † †18.29830 † †32.84960 † †42.41050
>O † † 8.0 † †17.95680 † †31.47480 † †47.29440
>O † † 8.0 † †16.76050 † †33.25360 † †44.46200
>O † † 8.0 † †21.87300 † †32.54610 † †45.80590
>O † † 8.0 † †20.49860 † †29.65450 † †44.43920
>O † † 8.0 † †20.18340 † †34.50950 † †45.95690
>O † † 8.0 † †19.59930 † †31.00220 † †42.37340
>O † † 8.0 † †19.94820 † †32.49600 † †47.59930
>O † † 8.0 † †18.88170 † †34.75380 † †44.12550
>O † † 8.0 † †18.65960 † †29.49980 † †45.74310
>O † † 8.0 † †21.73630 † †31.82000 † †43.67610
>O † † 8.0 † †16.65400 † †31.08830 † †45.07710
>C † † 6.0 † †18.81490 † †31.84370 † †41.84400
>C † † 6.0 † †18.85850 † †31.99920 † †48.01070
>C † † 6.0 † †16.12870 † †32.19200 † †44.74020
>C † † 6.0 † †22.37560 † †32.24640 † †44.68360
>C † † 6.0 † †19.70510 † †29.03290 † †45.20390
>C † † 6.0 † †19.61710 † †35.19440 † †45.05690
>H † † 1.0 † †18.55520 † †31.68230 † †40.78600
>H † † 1.0 † †18.68010 † †32.02440 † †49.09730
>H † † 1.0 † †15.02950 † †32.22970 † †44.68210
>H † † 1.0 † †23.46550 † †32.36550 † †44.57460
>H † † 1.0 † †19.94910 † †27.98180 † †45.42460
>H † † 1.0 † †19.78110 † †36.28330 † †45.08450
> $END
>
>
>i try to attach the out file.

>many thanks,

>Jia


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