[gmx-users] help with gromacs installation

[Justin Lemkul]

On 1/10/14, 4:54 PM, Tom wrote:
> 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
> as
>
> $: 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
>
> $: cmake .. -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=ON
> -DCMAKE_INSTALL_PREFIX=/opt/gromacs-4.6.5
> --------------------------------------------------------
>
> There was some discussion on gmx forum.
> https://www.mail-archive.com/gmx-users@gromacs.org/msg60663.html
>
> it looks there is no final solution.

Have you tried following what cmake tells you to do?  Is mpicc being detected 
properly (from screen output of CMakeCache.txt)?

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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