Hi
The moment I change to dt=.001 there is no more problem, the system
runs...following is my input for the NPT step that failed
NPT . 298K,
&cntrl
imin = 0, ntx = 7, irest = 1,
ntpr = 1, ntwx = 1, ntwe = 0,
ntc = 2, ntf = 2,iwrap=1,
nstlim = 1000, dt =0.002,
tempi=298.0, temp0 = 298.0, ntt =1, tautp =2.0,
ntb = 2, ntp = 1, taup = 3.0, pres0 =1.0,
&end
Thanks for all your help
On Sat, May 19, 2012 at 6:48 PM, case <case.biomaps.rutgers.edu> wrote:
> On Sat, May 19, 2012, DEBOSTUTI GHOSHDASTIDAR wrote:
> >
> > Following are the last few steps from the out file. I ran with
> > taup=3....the error file shows "forrtl: severe (174): SIGSEGV,
> > segmentation fault occurred" ...
>
> Sorry for the truncated earlier email. It's not clear that pressure has
> anything to do with the problem, but you might try setting dt=0.001 and
> even
> taup=30. to see what happens. What value of ntt (and other thermostat
> parameters) are you using? Are you running on a GPU? in parallel?
>
> It's a rather odd error, and I'm grasping at straws to find a clue. We
> will
> probably have to get your input files to see if the problem is
> reproducible.
>
> ....dac
>
>
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Debostuti
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Received on Sat May 19 2012 - 11:30:02 PDT
