Hi,
I have compiled pmemd for opteron using pgi 5.1 and mpich-1.2.6.
When I use ntr=0 all is fine, but I cannot get it to read ntr=1:
title
&cntrl
imin=0, ntx=1, ntpr=2500, ntwr=2500, ntwx=2500, ntwe=2500,
nscm=99001, ntf=2, ntc=2, ntb=1, ntp=0, ntt=1, tautp=0.5,
cut=8.0, dt=0.002, tempi=300, nstlim=25000, irest=0, ntr=1, &end
group title
25.0
RES 1 160
END
END
[...]
5. REFERENCE ATOM COORDINATES
----- READING GROUP 1; TITLE:
imin=0, ntx=1, ntpr=2500, ntwr=2500, ntwx=2500, ntwe=2500,
GROUP 1 HAS HARMONIC CONSTRAINTS250006.00000
rfree: Error decoding variable 7 2 from:
cut=8.0, dt=0.002, tempi=300, nstlim=25000, irest=0, ntr=1, &end
Is it a compilation problem or pmemd has a problem with this entry?
Thanks,
Peter
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Received on Thu Feb 24 2005 - 22:53:01 PST
