AMBER Archive (2007)

Subject: AMBER: Compile Amber9 for MVAPICH

From: Mike Hanby (mhanby_at_uab.edu)
Date: Tue Feb 06 2007 - 13:51:18 CST

Howdy,

 

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)?

 

thanks,

 

Mike

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