AMBER Archive (2006)

Subject: RE: AMBER: error in tleap test

From: Christian Roth (croth5_at_uwyo.edu)
Date: Wed Nov 15 2006 - 12:18:07 CST

Hi Scott,

Thank you for the help.
The problem was very simple I did not have access to the necessary
folder.
Now everything works fine except for a significant difference in the
calculation of amoeba volume, is this serious?

possible FAILURE: check amoeba_jac.mdout.dif
206c206
< EKCMT = 0. VIRIAL = 0. VOLUME =
0.0013 

---
>  EKCMT  =         0.  VIRIAL  =         0.  VOLUME     =
0.0028

Thanks,
Christian

-----Original Message-----
From: Scott Brozell [mailto:sbrozell_at_scripps.edu] 
Sent: Wednesday, November 15, 2006 10:55 AM
To: amber_at_scripps.edu
Subject: Re: AMBER: error in tleap test

Hi,

On Tue, 14 Nov 2006, Christian Roth wrote:

> When running make test.serial, I encountered the following problem:
> cd leap; ./Run.tleap
> Running leap tests on ./tleap -> ../../exe/teLeap
>     building force field libraries:
>         '91 ff..
> ./Run.tleap:  Program error in leap

Look for clues in these files
amber_home/test/leap/lib91.out
amber_home/test/leap/leap.out

Scott
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