AMBER: Compile Amber9 for MVAPICH

From: Mike Hanby <>
Date: Tue, 6 Feb 2007 13:51:18 -0600



I've compiled MVAPICH on my system (so I can utilize the Infiniband
cards) using the Intel 9.1 compilers.


I compiled Amber9 serial with the Intel compilers and successfully run
the "make test.serial" tests.


For parallel I ran:

./configure -mpich -p4


I changed in config.h the references to:

gcc --> mpicc

g++ --> mpiCC

ifort --> mpif77


And then add -I/share/mvapich/include to the CPPFLAGS variable


The make parallel appears to finish without errors however when I
attempt to run:


sander.MPI -help


I get a bunch of segmentation faults. Any idea what I should look at?
Is the configure option correct (-mpich)?





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Received on Wed Feb 07 2007 - 06:07:41 PST
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