AMBER: RE: Problem with sander.MPI

From: Ross Walker <>
Date: Mon, 30 Jul 2007 07:12:58 -0700

It looks like you didn't set DO_PARALLEL correctly - you are probably not using mpirun or your path is setup incorrectly so that you are using the wrong mpirun.
Since you don't state exactly what you did I can't offer anything more than a guess.


From: R G V []
Sent: Monday, July 30, 2007 03:36
To: Ross Walker
Subject: Problem with sander.MPI

Hello Sir
Sorry to bother you again
I was compiling amber parallel
I have used mpich2-1.0.5p4 version for the mpi and intel fortran compilers to compile the amber parallel, however my test is i.e. make test.parallel is failing
Following is the error shown

[software.shakti test]$ make test.parallel
export TESTsander=/software/amber9/exe/sander.MPI; make test.sander.BASIC
make[1]: Entering directory `/software/amber9/test'
cd dmp; ./Run.dmp
[unset]: aborting job:
Fatal error in MPI_Comm_rank: Invalid communicator, error stack:
MPI_Comm_rank(107): MPI_Comm_rank(comm=0x0, rank=0x882ac7c) failed
MPI_Comm_rank(65).: Invalid communicator
  ./Run.dmp: Program error
make[1]: *** [ test.sander.BASIC] Error 1
make[1]: Leaving directory `/software/amber9/test'
make: *** [test.sander.BASIC.MPI] Error 2

Please help me out with this problem

Sincere Regards

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Received on Wed Aug 01 2007 - 06:07:22 PDT
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