AMBER Archive (2006)

Subject: AMBER: Unit 5 Error on OPEN: md.in

From: Rachel (comeonsos_at_googlemail.com)
Date: Wed Dec 13 2006 - 13:55:58 CST

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

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu