Gromacs2022.3-plumed-2.8.1 error

[Salsabil Abou-Hatab]

Hello,

I am trying to simulate 20 ns of solvated T4 Lysozyme system (approx 47000 atoms) with targeted MD, on gromacs-2022.3 patched with plumed-2.8.1.

When I tried running the simulation on gpu and got this error:

Program:     gmx mdrun, version 2022.3-plumed_2.8.1
Source file: src/gromacs/gpu_utils/devicebuffer.cuh (line 91)
Function:    freeDeviceBuffer(DeviceBuffer*) [with DeviceBuffer = float2*]::<lambda()>

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

When I tried running it on CPU I got this error:

+++ PLUMED error
+++ at tools/../../tools/Stopwatch.h:385, function PLMD::Stopwatch::Watch& PLMD::Stopwatch::Watch::pause()
+++ assertion failed: running>0
+++ message follows +++
Non matching start/pause or start/stop commands in a Stopwatch
terminate called recursively
terminate called recursively

I am able to run gromacs without piping the plumed script to mdrun successfully with no errors. What could the problem be here?

Salsabil

[Carlo Camilloni]

Hello

Please share more details to reproduce:

- exact command line used

- cuda toolkit version

- anything else you think may be useful

In my experience some coda toolkit version don’t work with the combined plumed+gromacs I do not know why, others do not work in general with gromacs (but this is not your case I would say)

Best

_______

Carlo

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[Salsabil Abou-Hatab]

Hello,

Thank you for your response. It turns out that the MD steps specified in the mdp of the gromacs simulation did not match the last Stepx=value in the plumed.dat file that I was using in order to do Targeted MD which resulted in this error. Its my mistake.

Thank you again,

Salsabil