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Jia Huo
hjyyc0999@gmail.com

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 50ÐIs 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

This message contains the 12525 kb attachment [ run.out ]

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