I am running the system in parallel
On Sat, May 19, 2012 at 11:43 PM, DEBOSTUTI GHOSHDASTIDAR <
debostutighosh.gmail.com> wrote:
> 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
>
>
--
Debostuti
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Received on Sat May 19 2012 - 11:30:03 PDT
