[gmx-users] GPU job failed

[Mark Abraham]

Hi,

My first guess is that the implementation of PLUMED doesn't support this.
Does a normal non-PLUMED simulation run correctly when called in this
manner?

Mark

On Wed, Aug 2, 2017 at 9:55 AM Albert <mailmd2011 at gmail.com> wrote:

> Hello,
>
> I am trying to run Gromacs with the following command line:
>
>
>   mpirun -np 4 gmx_mpi mdrun -v -g 7.log -s 7.tpr -x 7.xtc -c 7.gro -e
> 7.edr -plumed plumed.dat -ntomp 2 -gpu_id 0123
>
> but it always failed with the following messages:
>
> Running on 1 node with total 24 cores, 48 logical cores, 4 compatible GPUs
> Hardware detected on host cudaC.europe.actelion.com (the node of MPI
> rank 0):
>    CPU info:
>      Vendor: GenuineIntel
>      Brand:  Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz
>      SIMD instructions most likely to fit this hardware: AVX2_256
>      SIMD instructions selected at GROMACS compile time: AVX2_256
>    GPU info:
>      Number of GPUs detected: 4
>      #0: NVIDIA GeForce GTX TITAN X, compute cap.: 5.2, ECC:  no, stat:
> compatible
>      #1: NVIDIA GeForce GTX TITAN X, compute cap.: 5.2, ECC:  no, stat:
> compatible
>      #2: NVIDIA GeForce GTX TITAN X, compute cap.: 5.2, ECC:  no, stat:
> compatible
>      #3: NVIDIA GeForce GTX TITAN X, compute cap.: 5.2, ECC:  no, stat:
> compatible
>
> Reading file 7.tpr, VERSION 5.1.3 (single precision)
> Changing nstlist from 20 to 40, rlist from 1.02 to 1.08
>
> Using 4 MPI processes
> Using 2 OpenMP threads per MPI process
>
> On host cudaC.europe.actelion.com 4 compatible GPUs are present, with
> IDs 0,1,2,3
> On host cudaC.europe.actelion.com 4 GPUs auto-selected for this run.
> Mapping of GPU IDs to the 4 PP ranks in this node: 0,1,2,3
>
>
> -------------------------------------------------------
> Program gmx mdrun, VERSION 5.1.3
> Source code file:
> /home/albert/Downloads/gromacs/gromacs-5.1.3/src/gromacs/mdlib/nbnxn_cuda/
> nbnxn_cuda_data_mgmt.cu,
> line: 403
>
> Fatal error:
> cudaCreateTextureObject on nbfp_texobj failed: invalid argument
>
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
>
> Does anybody have any idea what's happening?
>
> THX a lot.
>
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