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
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Received on Thu Jan 23 2014 - 00:00:02 PST
