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

Jia Huo
hjyyc0999@gmail.com


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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[ This message was edited on Sat Feb 2 '13 at 3:54am by the author ]


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