[AMBER-Developers] Oddities in runmd.F90 in pmemd

From: David A Case <case.biomaps.rutgers.edu>
Date: Thu, 13 Dec 2012 08:54:04 -0500

(1) about the problem that occurs when ntr=1, ntp=1 on GPU:

   In the CPU code, when ntp>0 and ntr=1, there is a call to
   pressure_scale_restraint_crds(). But there is no gpu equivalent to this.
   Assuming that the restraint coordinates acutally used are the ones on the
   gpu(?), this looks like an error.

(2) There are several places where a specific if has been commented out,
   and replaced with a generic else: e.g. at about line 1257:

      !else if (npt .gt. 2) then

   Is there a reason for this? the effect of the above changes is that
   the following section is run even when ntp = 0, which looks wrong. Is it
   just that "npt" above is a typo (should be "ntp"), and was fixed in a
   funny way? Similar thing happens (but with no typo) for the csurften==3


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Received on Thu Dec 13 2012 - 06:00:02 PST
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