Re: [AMBER] job failed

From: David A Case <>
Date: Sun, 14 Aug 2016 09:03:23 -0400

On Sun, Aug 14, 2016, Albert wrote:
> I am running a membrane protein simulation in Amber. The input file was
> generated from CHAMM-GUI. However, the job failed in step 6.3 with the
> following information. I am just wondering
> what's happening?

Usual trouble-shotting instructions: run a short simulation (say 100 steps)
setting ntpr=1.

Try the simulation on a CPU rather than a GPU.

Of course, check for any signs of trouble in the earlier steps of the
calculation. Visualize the starting structure in a program like VMD or
Chimera. Check that the energies on the first step of the new run closely
match those at the end of the previous run.


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Received on Sun Aug 14 2016 - 06:30:02 PDT
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