On Wed, Jun 21, 2017 at 8:34 AM, David A Case <david.case.rutgers.edu> wrote:
>
> I don't know if you are running a periodic system or not. You have quite
> odd input, with ntb=0, ntp=1. This should be an illegal combination, but
> the code might not trap it. (One can only run constant pressure simulations
> in periodic systems.)
Small point - the input that was posted was not the actual input; the
attached output file has:
heat ron-msp
&cntrl
imin=0,irest=1,ntx=5,
nstlim=250000,dt=0.002,
ntc=2,ntf=2,
cut=12.0, ntb=2, ntp=1, taup=2.0,
ntpr=1000, ntwx=1000,
ntt=3, gamma_ln=2.0,
temp0=300.0, ig=-1,
/
-Dan
>
> If you don't have a periodic system, make sure that you set ntb=0 (since the
> default is 1), and don't set ntp. If it is something else, at least you now
> know that the problem is with the box information.
>
> ...good luck...dac
>
> p.s.: general advice: when you have problems, try a serial run for debugging,
> since serial runs are often easier to see what is happening.
>
>
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--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Wed Jun 21 2017 - 06:00:12 PDT
