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

Alex Granovsky
gran@classic.chem.msu.su


Dear Jia Huo,

>I found the total CPU utilization is less than 50–Is this normal for this kind of optimization.

MP2 gradient is rather disk I/O intensive so that depending
on the speed of your hard disk(s) the CPU usage may be not
very high (although Firefly includes multiple tricks to make it as
high as possible).

>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?

There is no problems with your input file except that optimization
in DLCs would be much more efficient and require less cycles.

Just add the following line to your input:

 $CONTRL nzvar=1 $END       

Kind regards,
Alex Granovsky


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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