[gmx-users] Problem with mpirun

[Kevin Boyd]

Hi,

Can you send us the output of gmx_mpi --version?

I typically see illegal instructions when I compile gromacs on one
architecture but accidentally try to run it on another.

Kevin

On Thu, Feb 6, 2020 at 6:38 AM Seketoulie Keretsu <sekekeretsu at gmail.com>
wrote:

> Dear Sir/Madam,
>
> We just installed gromacs 2019 today (MPI compiled) and we're currently
> testing the commands with MPI. The installations went fine however,we are
> having issues with the commands.
>
> $ echo $PATH
> /opt/vmd/1.9.3/bin:/opt/g_mmpbsa/bin:/opt/gromacs/2019.5/bin
>
> However, when we execute the commands we get the following response.
>
> mpirun -np 8 gmx_mpi mdrun -s md_0_10.tpr -o md_0_10.trr -cpi md_0_10.cpt
> -c md_0_10.gro -e md_0_10.edr -g md_0_10.log
>
>
> ===================================================================================
> =   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
> =   RANK 15 PID 23681 RUNNING AT biopo1
> =   KILLED BY SIGNAL: 4 (Illegal instruction)
>
> ===================================================================================
>
> We get the same error for 'mpirun -np 16 gmx_mpi mdrun -h'  or ' mpirun -np
> 8 gmx_mpi mdrun -v -deffnm md_0_10'
>
> What are we missing here, please advise.
>
> Sincerely,
> Seket
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