Dear Amber users
I have recently installed the replica exchange suite on our parallelized
computer cluster (Mandrake). The compilation happened without error and the
test results were all fine.
However, when I now run the replica exchange on the cluster it crashes out
with the following error:
1. forrtl: No such file or directory
forrtl: severe (29): file not found, unit 9, file
/home/mpiuser/haydentest/fort.9
Image PC Routine Line Source
sander 081EEE18 Unknown Unknown Unknown
sander 081EE910 Unknown Unknown Unknown
sander 081CDC5D Unknown Unknown Unknown
sander 08197954 Unknown Unknown Unknown
sander 08197DF7 Unknown Unknown Unknown
sander 081ACF0F Unknown Unknown Unknown
sander 080E867E Unknown Unknown Unknown
sander 080E4AD8 Unknown Unknown Unknown
sander 080E3A45 Unknown Unknown Unknown
sander 080B19DA Unknown Unknown Unknown
sander 0807C795 Unknown Unknown Unknown
sander 0807BB1B Unknown Unknown Unknown
sander 0804B678 Unknown Unknown Unknown
Unknown 4022CC57 Unknown Unknown Unknown
sander 0804B531 Unknown Unknown Unknown
I have looked for the file fort.9 and cannot find it. Presumably it needs
this file to operate and can't find it? However the tests ran without
problem so presumably it doesn't need this file.
Any idea as to what's going wrong?
My input file looked like this:
#!/bin/csh -f
set sander = "/home/mpiuser/amber8/exe/sander"
set log = rem.log
set output = mdout.rem
touch dummy
/bin/rm -f $log
mpirun -np 4 $sander -O \
-rem 1 \
-ng 4 \
-i mdin.rep1 \
-c initial.crd. \
-o mdout.rep1 \
-r restrt.rep1 \
-x mdcrd.rep1 \
< dummy
I have included as an attachment my bashrc and .bash_profile files in case
the problem rests there.
Many thanks
Hayden Eastwood
______________________________________________
Hayden Eastwood
Perdita Barran Research Group
Joseph Black Building
Edinburgh University
West Mains Road
EH9 3JJ
Tel: 0131 650 4773
e-mail: s0237717.sms.ed.ac.uk
Research page:
http://homepages.ed.ac.uk/pbarran/PBRG/
"You have to be an academic to believe some things, no
ordinary person would be so stupid." - George Orwell
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Received on Fri Mar 18 2005 - 12:53:00 PST
