[gmx-users] mpirun problem

[Prabir Khatua]

Dear all,

I am getting a problem with mpirun while I am trying to run the simulation
using Gromacs.2018.4. However, it seems to work perfectly fine with the
lower version of gromacs. The following is the error that I am receiving
after the run:

mpirun noticed that process rank 0 with PID 23603 on node c475 exited on
signal 4 (Illegal instruction)

I have used the following line for the make command.

/home/prabir/SOFTWARE/CMAKE/cmake-3.11.4/bin/cmake ..
-DGMX_BUILD_OWN_FFTW=ON  -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_MPI=on
-DGMX_GPU=off
-DCMAKE_INSTALL_PREFIX=/home/prabir/SOFTWARE/GROMACS/CPU/SINGLE/gromacs-2018.4

After the installation using above make command followed by make and make
install, I can see the gmx_mpi executable in two directories i.e.,
/home/prabir/SOFTWARE/GROMACS/CPU/SINGLE/gromacs-2018.4/bin and
/home/prabir/SOFTWARE/GROMACS/CPU/SINGLE/gromacs-2018.4/build/bin.
I am a bit confused which executable to be used. I am using the executable
that is present in
/home/prabir/SOFTWARE/GROMACS/CPU/SINGLE/gromacs-2018.4/bin. I am wondering
whether the problem is arising due to the wrong path although I tried both
the one and result remain the same.  It would be helpful, if someone helps
me in fixing the problem.

Thanks

Prabir


*Prabir Khatua*
*Postdoctoral Research Associate*
*Department of Chemistry & Biochemistry*
*University of Oklahoma*
*Norman, Oklahoma 73019*
*U. S. A.*