[AMBER] error in parallel md run

From: Nicee <nicee.srivastava.imtech.res.in>
Date: Fri, 26 Mar 2010 11:13:22 +0530 (IST)

Hello all,

I have installed amber10 along with tools successfully both in serial and
parallel. The tests for serial and parallel were also successfully over. But
when I am running the process in parallel with nohup command and following as

/home/nicee/amber10/bin/mpirun -np 8 sander.MPI -O -i md1.in -o
model_noref_3g5a_md1.out -p model_noref_3g5a.prmtop -c
model_noref_3g5a_min22.restrt -r model_noref_3g5a_md1.restrt -ref
model_noref_3g5a.inpcrd -x model_noref_3g5a_md1.mdcrd

the process is ending up and the nohup.out file is showing following error:

sander.MPI: error while loading shared libraries: libmpi_f90.so.0: cannot open
shared object file: No such file or directory

It seems that [at least] one of the processes that was started with
mpirun did not invoke MPI_INIT before quitting (it is possible that
more than one process did not invoke MPI_INIT -- mpirun was only
notified of the first one, which was on node n0).

mpirun can *only* be used with MPI programs (i.e., programs that
invoke MPI_INIT and MPI_FINALIZE). You can use the "lamexec" program
to run non-MPI programs over the lambooted nodes.

I had tried to locate the libmpi_f90.so.0 file and added its path to the path in
.bash_profile file but even then i am getting the same error. Kindly help.
Thanking you.


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Received on Thu Mar 25 2010 - 23:00:03 PDT
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