cuda error plumed + gromacs

[stefano....@unito.it]

Dear all,

in running a metadynamics simulation with plumed 2.8 patched to gromacs 2022.3 on a workstation with rtx 3090ti (CUDA 11.8) and intel xeon dual core (2 x 20 cores), I get the following error:

Program:     gmx mdrun, version 2022.3-plumed_2.8.1
Source file: src/gromacs/gpu_utils/devicebuffer.cuh (line 91)
Function:    freeDeviceBuffer<float2*>(float2**)::<lambda()>
MPI rank:    4 (out of 8)

Assertion failed:
Condition: stat == cudaSuccess
Source file: src/gromacs/gpu_utils/devicebuffer.cuh (line 91)
Function:    freeDeviceBuffer<float2*>(float2**)::<lambda()>
Freeing of the device buffer failed. CUDA error #1 (cudaErrorInvalidValue):
invalid argument.

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------
MPI rank:    5 (out of 8)

Assertion failed:
Condition: stat == cudaSuccess
Freeing of the device buffer failed. CUDA error #1 (cudaErrorInvalidValue):

The simulation runs without error if I use gromacs compiled with MPI, but I tried to use a non MPI version of gromacs to get better performance and I got the error above.

Plumed was compiled without any particular options either with MPI or with --disable-mpi with g++ 11.3 on ubuntu 22.04.

The version of non MPI gromacs works fine without plumed, so I thought the issue could be related to plumed.

Thanks in advance

Stefano

[lauren finn]

Hi Stefano,

I got the same error when using gromacs patched with plumed, although the same script on the same cluster worked just fine only a week ago. The error is thrown whenever I try something like gmx mdrun -plumed plumed.dat. Were you ever able to resolve this issue?

Best,

Lauren

[Massimiliano Bonomi]

Hi,

it would be helpful if you could report the “PLUMED” error as it appears (most likely) at the end of the GROMACS log file (md.log).

Max

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