[gmx-users] help with gromacs installation

Tom dnaafm at gmail.com
Fri Jan 10 23:00:46 CET 2014

Dear Gromacs Users,

We want to install Gromacs on a computer of 12 cores with highper threading
(virtual 24 cores) on the system of OpenSuse.

But we met the following error message:
Make Error at cmake/gmxManageMPI.cmake:161 (message):
MPI support requested, but no MPI compiler found. Either set the
C-compiler (CMAKE_C_COMPILER) to the MPI compiler (often called mpicc), or
set the variables reported missing for MPI_C above.
Call Stack (most recent call first):
CMakeLists.txt:476 (include)

It seems that the CMake cannot auto-detect MPI and I have setup the command

$: CMAKE_PREFIX_PATH=/opt/fftw-3.3.3:/opt/openmpi-1.6.5/ CC=gcc
FC=ifort F77=ifort CXX=icpc LDFLAGS="-limf -lm"ls


There was some discussion on gmx forum.

it looks there is no final solution.
Thanks a lot for the help!


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