AMBER Archive (2007)

Subject: AMBER: Compile openmpi

From: Francesco Pietra (chiendarret_at_yahoo.com)
Date: Thu Jun 14 2007 - 12:11:02 CDT


A few days ago I submitted the question whether in
compiling openmpi for amber9 (dual opteron machine
with Linux Debian amd64 etch) with intel compilers I
should take into account that intel compilers are
already providing runtime to a QM code (NWChem 5.0
which has its own - not MPI - parallelization). No
answer was taken for "no risk".

The runtime shows the location of intel:

locate libimf.so
/opt/intel/fce/9.1.036/lib/libimf.so
/opt/intel/cce/9.1.042/lib/libimf.so

Now I have started trying to install a MPI library:

cd /usr/local
tar xvf openmpi-1.2.1.tar
cd /usr/local/openmpi-1.2.1
export FC=/opt/intelcce/9.1.042/bin/icc

I did nothing more because

set | grep FC

reported nothing (I expected the environment variable
FC), while

set |grep PWD

reports the following:

OLDPWD=/opt/intel/cce/9.1.042
PWD=/opt/intel/cce/9.1.042/bin

Now "setenv"

reports

PWD=/opt/intel/cce/9.1.042/bin

Unfortunately I did not check setenv before the above
"export".

The command "locate" reports libimf.so located as
above, before trying to install the MPI library.
Therefore, I assume that the correct runtime is still
provided to the QM code. Though, I am confused by the
above "reports" and would be grateful for your advice
before risking to mess my system.

Thanks

francesco pietra

       
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