[AMBER] (probably) benign error when writing iapbs-pot.dx files with sander.APBS

From: Brian Radak <radak004.umn.edu>
Date: Tue, 3 Jun 2014 13:03:21 -0400

This is probably more appropriate for the APBS list, but I don't have that
set up and I know the APBS folks follow this list.

When using sander.APBS to write potential files (wpot = 1) I get the
following "error" message:

  Writing potential to iapbs-pot-24745.dx
  Writing kappa map to iapbs-kappa.dx
/bin/mv: cannot stat `iapbs-pot.dx': No such file or directory

Presumably there is some time stamping or something here to get 24745 (the
number is different each time), and then sander.APBS makes some system call
to the hardcoded file name iapbs-pot.dx only to not find it. The output is
fine, but the extra messages to stderr/pbserr can/should presumably be

The only "weird" thing that I am doing in my inputs is doing singlepoint
energies with "nstlim = 0" rather than "imin = 1, maxcyc = 0", which
appears to be different than the iapbs examples. Perhaps this usage mode
was not expected?


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 Brian Radak                                             :     BioMaPS
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Received on Tue Jun 03 2014 - 10:30:02 PDT
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