Re: [AMBER] How to read mdinfo file without crashing the simulation?

From: David A Case <david.case.rutgers.edu>
Date: Thu, 21 Apr 2016 08:14:54 -0400

On Thu, Apr 21, 2016, Karolina Markowska wrote:
>
> I have a strange problem. I'm running different aMD simulations tests and I
> want to compare the timings. I know I can find that kind of informations in
> the mdinfo file, but here comes the problem: several times when I opened
> mdinfo file (using just "cat mdinfo"), the simulation crashed and I've got
> an error:
> At line 810 of file runfiles.F90 (unit = 7, file = 'mdinfo')
> Fortran runtime error: Resource temporarily unavailable

I don't remember any reports like this, and the amber developers (including
me) do this all the time.

What is your operating system; do you know what sort of file system is being
used on the drive where the mdinfo file is?

Do you run into problems with commands like "ls -l mdinfo"? Is a mdinfo file
present (with non-zero length) when you execute the "cat mdinfo" command?

Can you try to narrow down the problem? Does is depend on using aMD vs.
regular MD? Using GPUs vs CPUs? Submitted to a queuing system vs.
running interactively?

....thx...dac


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Received on Thu Apr 21 2016 - 05:30:05 PDT
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