Myunggi Yi wrote:
Sorry. Here is more information.
GNU C/C++ 3.4.6
Intel C/C++ 10.0.026
and
OpenMPI GNU 1.2.4
OpenMPI Intel 1.2.4
Everything will probably be easier with the gcc compiler, and the
performance difference is negligible for gromacs.
On Nov 24, 2007 10:31 AM, Myunggi Yi <[EMAIL PROTECTED]> wrote:
Dear gromacs users,
I'm a beginner.
I'm trying to compile gromacs 3.3.1 or 3.3.2 on the following linux
cluster (centOS).
Dual, Dual-Core 2220 2.8 GHz Opterons, 2 GB RAM per core, 64-bit.
I will use 16 to 32 (64) cpus for the parallel simulations.
I tested mpich2, but there is a problem with infiniband communications.
I have intel and GNU compilers and openMPI.
Which option will give me the best performance?
Have a nice weekend.
--
Best wishes,
MYUNGGI YI
==================================
KLB 419
Institute of Molecular Biophysics
Florida State University
Tallahassee, FL 32306
Office: (850) 645-1334
http://www.scs.fsu.edu/~myunggi
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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