You should make sure the LD_LIBRARY_PATH and PATH contain the lib and bin folder of impi and that those folder are searched first i.e. at the front of the PATH=/path/to/impi/bin:$PATH and LD_LIBRARY_PATH=/path/to/mpi/lib:$LD_LIBRARY_PATH. (The same for ifort).
Of course if impi is your only mpi installed, and ifort is the only fortran compiler installed, they just need to be in the PATH and LD_LIBRARY_PATH instead of at the front.
I think you also need to define DO_PARALLEL, AMBERHOME, and MPI_ROOT.
Then do ./configure -mpi intel
HTH
Farid
________________________________________
From: hari krishna [haricoolguy111.gmail.com]
Sent: Wednesday, August 10, 2011 2:20 AM
To: AMBER Mailing List
Subject: [AMBER] PMEMD installation
Dear amber users:
I want to compile the PMEMD with multiprocessor using MPI
System platform is X86_64
fortran compiler: ifort
mpi: impi
Is this possible to use this configurations, what should my ./configure
command then
Thanks in advance
Hari
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Received on Wed Aug 10 2011 - 02:00:03 PDT
