On Sun, Aug 30, 2015, Ziheng Wang wrote:
>
> I have changed the parameters to: frcmod.ionslrcm_cm_tip3p. However, the
> same error persists. The md output file terminates after lines:
> | Energy averages sample interval:
> | ene_avg_sampling = 1000
> The section for the Ewald parameters is not printed. If I set nstlim,
> ntwx, etc. to small number the rst and trj files are empty.
OK: you have to keep trying: you goal is just to get a single MD step.
Double check that there is nothing different between minimization and
MD, except for the value of imin. Try with standard ions rather than the
12-6-4 variety. Remove anything that is non-standard in the input file.
As suggested before, run with the serial CPU version (pmemd) not pmemd.cuda.
Your goal is to narrow down the source of the problem.
...good luck....dac
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Received on Sun Aug 30 2015 - 13:00:04 PDT
