[gmx-users] MPI GPU job failed

Albert mailmd2011 at gmail.com
Thu Aug 11 16:22:07 CEST 2016

well, here is the command line I used for compiling:

env CC=mpicc CXX=mpicxx F77=mpif90 FC=mpif90 LDF90=mpif90 
-DCMAKE_INSTALL_PREFIX=/soft/gromacs/5.1.3_intel -DGMX_MPI=ON 

here is my cshrc:

source /soft/intel/bin/compilervars.csh intel64
source /soft/intel/impi/
set path=(/soft/intel/impi/ $path)
setenv CUDA_HOME /usr/local/cuda
setenv MKL_HOME /soft/intel/mkl/

It should build with MPI support with above settings. Does it?

On 08/11/2016 04:18 PM, Szilárd Páll wrote:
> PPS: given the double output (e.g. "Reading file 61.tpr, ...") it's
> even more likely that you're using a non-PI build.
> BTW, looks like you had the same issue about two years ago:
> https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2014-September/092046.html

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