Here are some more trials
ntpr=1 does not print even a single energy output.
ntr=0: same problem
ntb=2, ntp=1: same problem
ntb=1, ntp=0: same problem
ntb=2, ntp=2, ntt=2, tautp=1.0: same problem
Minimization (imin=1) works fine.
On Thu, Oct 25, 2012 at 12:10 PM, David A Case <case.biomaps.rutgers.edu>wrote:
> On Thu, Oct 25, 2012, InSuk Joung wrote:
>
> > I installed amber from the master branch on Gordon(UCSD) and I have a
> > problem in running pmemd.MPI. Here is my mdout file.
>
> Please try a run with ntpr=1 (and nstlim some small value, say 100). That
> might give more information about where the problem is (i.e. before or
> after
> the first energy evaluation).
>
> You should also try changing some of the parameters (again, on a short run;
> for example set ntb=1 and ntp=0; and/or set ntr=0) to see if you can narrow
> down the problem.
>
> ....dac
>
>
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>
--
Best,
InSuk Joung
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Received on Thu Oct 25 2012 - 10:00:03 PDT
