Re: [AMBER] ASMD equil4 not producing output files

From: Adrian Roitberg <>
Date: Tue, 28 Jul 2020 12:56:35 -0400

One possibility is that the output to the forces file is not being
flushed, so if you finished your job due to walltime, that file is not
really populated.

To test: change nstlim to a much smaller number and see what happens if
the job finishes on time.


On 7/28/20 9:51 AM, Hantz, Eric R. wrote:
> [External Email]
> Hello,
> I was able to work through the ASMD tutorial without any issues. Now I am attempting to apply the work through to my system of interest, N-terminal domain of cardiac troponin C in a solvent box. I am running into an issue performing the equilibration 4 step. Equilibrations 1-3 complete without any issues, however equil4 does not generate any output files (mdout, or anything else specified in the line). The logfile of the job indicates that the job starts and continues until it hits the allotted walltime, but nothing seems to be going on. Any help on the matter or guidance would be greatly appreciated! Please let me know if attaching any files would be useful.
> Thank you,
> [signature_579283338]
> Eric Hantz
> Biophysics Graduate Program
> Lindert Lab
> 2120 Newman Wolfrom
> _______________________________________________
> AMBER mailing list

Dr. Adrian E. Roitberg
V.T. and Louise Jackson Professor in Chemistry
Department of Chemistry
University of Florida
AMBER mailing list
Received on Tue Jul 28 2020 - 10:00:03 PDT
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