[gmx-users] Help: Gromacs Installation

Hrachya Astsatryan hrach at sci.am
Fri Apr 22 09:40:22 CEST 2011

Dear all,

I would like to inform you that I have installed the gromacs4.0.7 
package on the cluster (nodes of the cluster are 8 core Intel, OS: RHEL4 
Scientific Linux) with the following steps:

yum install fftw3 fftw3-devel
./configure --prefix=/localuser/armen/gromacs --enable-mpi

Also I have downloaded gmxbench-3.0 package and try to run d.villin to 
test it.

Unfortunately it wok fine until np is 1,2,3, if I use more than 3 procs 
I receive low CPU balancing and the process in hanging.

Could you, please, help me to overcome the problem?


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