[gmx-users] pme_loadbal problem

[Mark Abraham]

Hi,

We had such a bug before 5.1, which we fixed, and this is the first report
since. Can you please open an issue at redmine.gromacs.org and attach tpr
and log files?

Mark

On Fri, 27 Nov 2015 10:43 himanshu khandelia <hkhandelia at gmail.com> wrote:

> Dear All
>
> I am having this error on our local cluster, which I did not have before,
> with v. 5.1.
>
> -------------------------------------------------------
> Program gmx mdrun, VERSION 5.1
> Source code file:
>
> /tmp/sysop-itsi/gromacs-2015.10.02-13-50-10-ie0wnZ.itsi/gromacs-5.1/src/gromacs/ewald/pme-load-balanci
> ng.cpp, line: 934
>
> Software inconsistency error:
> pme_loadbal_do called at an interval != nstlist
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
>
> * The value for nstlist is 20
>
> * The hardware is either pure CPU nodes with 24-cores on each node, or the
> same nodes with 2 GPUs
>
> * I have tried to run this with and without GPUs.
>
> * The settings for the GPU are:
>
> #SBATCH --nodes 4
> #SBATCH --gres=gpu:2
>
> ### MPI ranks per node:
>
> #SBATCH --ntasks-per-node 8 #
>
> gmx_gpu_mpi mdrun"
>
> gmx_gpu_mpi mdrun -v -deffnm molname -cpi molname
>
>
> * The settings without GPUs is:
> #SBATCH --nodes 8
> #SBATCH --ntasks-per-node 24
>
> gmx_mpi mdrun -v -deffnm molname -cpi molname
>
>
>
>
>
> -------------------------
> Himanshu Khandelia, PhD
> Associate Professor
> MEMPHYS, Center for BioMembrane Physics: www.memphys.dk/Himanshu-Khandelia
> University of Southern Denmark (SDU)
> Campusvej 55, Odense M 5230, Denmark
> Phone: +45 6550 3510, +45 2912 5467
> In India: +917893140837
> email: hkhandel at sdu.dk <hkhandel at memphys.sdu.dk>, hkhandelia at gmail.com
> -----------------------------
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