Hi,
On Mon, Apr 12, 2010 at 09:04:32AM -0400, case wrote:
> Thanks to everyone who has been involved in testing the 08apr10 RC. I'd
> like to follow up on a few points that come up on the Amber11 Testing wiki
> page:
>
> 1. Scott: can you try to track down the mtmdtest failure with PGI compilers?
> Also, see my questions about bug 130.
ok, shall be working on bugs 128 and 130.
Note that the patches from this thread:
Date: Wed, 7 Apr 2010 15:58:39 -0700
From: Mengjuei Hsieh <mengjueh.uci.edu>
Subject: [AMBER-Developers] sander_pbsa_* test cases update
did not fix this pgi 9 issue in serial:
possible FAILURE: check mdout.min_bc5_solv2.dif
/tmp/pbstmp.3024735/amber11/test/sander_pbsa_lpb
68c68
< 1 6.0437E+2 2.4119E+2 8.2853E+2 C2 1
---
> 1 NaN 2.4119E+2 0. C2 1
70c70
< VDWAALS = -0.5062 EEL = -48.9226 EPB = -90.3631
---
> VDWAALS = -0.5062 EEL = -48.9226 EPB = NaN
Mengjuei, do you have access to a pgi compiler ?
thanks,
Scott
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Received on Mon Apr 12 2010 - 15:30:02 PDT
