AMBER Archive (2004)

Subject: AMBER: PMEMD and nmropt=1

From: aldo jongejan (jongejan_at_few.vu.nl)
Date: Thu Feb 05 2004 - 05:52:29 CST

Dear all,

I am trying to run similar jobs as I have ran with AMBER 7 in PMEMD,
but am not able to get the jobs running. It seems that the nmropt=1
option is causing the trouble, as jobs without these restraints ran
smoothly.
I have read the mails of Kristina Furst and Robert Duke, but my runs
don't even get that far...they stop producing output after echoing the
input-deck and the title of the run. The job hangs after this..

Maybe something goes wrong in the calls to MPI, but I wondered
if somebody could help me, before diving into the source code :-)

greetings,

aldo 

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Aldo Jongejan
Molecular Modeling Group
Dept. of Pharmacochemistry
Free University of Amsterdam
De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

e-mail: jongejan_at_chem.vu.nl
tlf:    +31 (0)20 4447612
fax:    +31 (0)20 4447610

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