[AMBER] PIMD_pure_QM_EXTERN

From: Jheng Wei Li <lijhengwei.gmail.com>
Date: Thu, 23 Jan 2014 15:54:35 +0800

Hello, all
The version of Amber is 12.
I am running few testings for pure_QM_MD_GAUSSIAN_PIMD.

The original setting is nprocs=2, ng=2 and GAU_NCPUS=1.
( mpirun -np 2 $sander -ng 2 -groupfile gf_pimd ).

If I change into nprocs=4, ng=2 and GAU_NCPUS=2, it doesn't work!!
( mpirun -np 4 $sander -ng 2 -groupfile gf_pimd )
***************************************************************************************
 Running multisander version of sander Amber12
    Total processors = 4
    Number of groups = 2

--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
***************************************************************************************
Is there any way to use 2 processors for 1 group?

Thanks for any tips.
JhengWei Li
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jan 23 2014 - 00:00:02 PST
Custom Search