Dear Sanjeev,
Please try this as an mdin, it has the offending variables
removed (nrun, init, iewald,idiel, tauts, isolvp, ntwxm)
and the correct "/" for end of namelist and it
works on the sp3 for me.
Note that you cann constrain all bonds with a parallel version
since one cannot guarantee that the parallel
distribution of the bonds or shake work will
not split up constrained "groups".
Thus I set NTC to 2 and NTF = 2
Mike
Try this one out:
4ps run to take rEDN from 0 to 100K
&cntrl
irest=0, ntx=1, t=0.0, nstlim=5,
ntb=2, ntp=1, ntc=2, ntf=2,
scnb=2.0, scee=1.2, cut=10.0,
ntt=5, tempi=000.0, temp0=100.0, dtemp=10.0,
tautp=0.2,
ntcm=1, nscm=10, nsnb=10,
dt=0.002, ndfmin=6,
ntwe=10, ntwx=500, ntwv=0,ntpr=1,
ntr=0,
/
Received on Thu Mar 22 2001 - 09:46:21 PST
