[gmx-users] printing option

[Justin Lemkul]

On 11/7/19 12:26 PM, Patel, Lara Anne wrote:
> Hi Hadi,
>
>
> I have only gotten prints of "stepXXX.pdb" when something is going wrong with the simulation.  That is not a printing option but rather supposed to help you in diagnosing the problem.

This is indeed their intended purpose. If suppressing them is really 
necessary, one can do that with

export GMX_SUPPRESS_DUMP=1

-Justin

>
> ________________________________
> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Hadi Rahmaninejad <ha.rahmaani at gmail.com>
> Sent: Thursday, November 7, 2019 10:04:58 AM
> To: gmx-users at gromacs.org
> Subject: [gmx-users] printing option
>
> Hello gromacs users,
>
> Can any body give me a reference page in gromacs manual for printing option
> in energy minimization? I know for nvt other steps, but in energy
> minimization it automatically prints a lot of "stepXXX.pdb" which are
> unnecessary and I want to avoid that.
>
> Thanks,
> Hadi
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-- 
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Justin A. Lemkul, Ph.D.
Assistant Professor
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Virginia Tech Department of Biochemistry
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