On Wed, Jun 15, 2011, Erin Kelly wrote:
>
> I've been attempting to complete "Tutorial 1: Molecular dynamics simulation
> of protein" with 3OGP.pdb I was able to make it through the minimizaton,
> heating, and equilibration steps but was stopped at the production step. I
> was given the following error in an BATCH_ERROR file:
The output file says this:
peek_ewald_inpcrd: SHOULD NOT BE HERE
This indicates that the program could not process your inpcrd file
(3OGP_equil.rst) correctly. Are you sure that this is really a restart file
from a previous MD (not minimization) run? Is there any chance that your file
naming scheme got mixed up, or something like that?
It's worth running a very short attempt with the serial code, just to rule
out any parallel problems, but you will probably see the same error.
Look at the inpcrd file, especially the last few lines (you might want to post
those). Compare to a restart file from some run that works.
[In the BATCH_ERRORS file you posted, there is an addition message:
Unit 5 Error on OPEN: prod.in
This would indicate that the program could not even find the prod.in file.
But since it is reprinted in the output file, it guessing(!!?!) that this is
the BATCH_ERRORS file from some other run. When you have problems, try a
short interactive run so that errors and warnings don't get lost or confused
with earlier errors, and so on.]
...good luck....dac
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Received on Wed Jun 15 2011 - 12:30:04 PDT
