Dear all,
I have compiled amber8 on a beowulf cluster using ifort, both serial and
parallel compilation were OK and all the tests passed without any errors.
However, when I tried to just run an interactive job using:
$AMBERHOME/exe/sander -O -i md.in -o md.out -p model.prmtop -c model_min.rst
-r model_md.rst -x model_md.mdcrd
I got error message as:
Unit 5 Error on OPEN: md.in
[0] MPI Abort by user Aborting program !
[0] Aborting program!
p0_12655: p4_error: : 1
The file md.in is in the directory where I ran this job.
I know it is a problem caused by MPI, however, I don't quite know how to get
rid of this error. For your information, because the mpich under the cluster
root directory was not compiled by ifort, therefore when I tried to use that
to compile parallel amber, I got some errors, and searched in the mailing
list, found out that I need an mpich compiled using the same compiler.
Therefore I installed a new MPICH using ifort under my own home directory
and set MPICH_HOME to the MPICH in my own directory when I compiled amber8.
Thanks in advance for your help.
Best regards,
Rachel
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Received on Thu Dec 14 2006 - 05:00:00 PST
