Hi,
I want to do TIP5P water simulation in NPT ensamble. After equlibrating
the system in the desied temperature using NVT ensamble i am swithing to
NPT simulation. After some steps ( ~ 1500000) i am getting the error
message like " For step number 1500000 vlimit exceeded" and the program is
getting stuck giving all the coordinate and velocity in the restart file
NAN. Please suggest me something. Below i am attaching the Simulation
controll file for NPT simulation i am using now.
Here is the file
&cntrl
IREST=1, IMIN=0, NMROPT=0, NTPR=100,
NTX=7, IG=71277, TEMPI=290, HEAT=5.0,
NTB=2, NTC=2, TOL=0.000001, NTF=2, NSNB=25,
NTT=1, TEMP0=290.0, DTEMP=5.0, TAUTP=0.5,
NTP=1, PRES0=1.0, COMP=44.6,TAUP=1.0,
NSTLIM=200000, T=0.0, DT=0.002,
CUT=8.0, SCNB=2.0, SCEE=1.2, DIELC=1.0,
DX0=0.01, DXM=0.5,
IBELLY=0, NTWX=0, NSCM = 1000,NTWR=500
&end
&ewald
SKINNB=1.5,
&end
&wt
TYPE='TEMP0',ISTEP1=1,ISTEP2=200000,VALUE1=290.0,VALUE2=290.0,
&end
&wt TYPE='END'
&end END
Suggestions will be highly appreciated.
Biman Jana
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Received on Sun Nov 11 2007 - 06:07:57 PST
