Warning: pressure scaling more than 1%

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1

GROMACS version:
GROMACS modification: Yes/No
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Step 0 Warning: pressure scaling more than 1%, mu: 3.46904 3.46904 3.46904
step 0Segmentation fault (core dumped)

Im running a protein in water system- im getting this error when i run the system- i have requilibrated for longer time and minimsed structure-2-3 times.

2

Without more information it’s difficult to say what is going wrong. You say that you have equilibrated the system, that is both NVT and NPT equilibration, right? What barostat are you using in the runs that crash (and in NPT equilibration)? What tau-t are you using?

3

thanks,
im simulating a acetone solvated molecule.

Step 0 Warning: pressure scaling more than 1%, mu: 3.73562 3.73562 3.73562
step 0

Program: gmx mdrun, version 2024
Source file: src/gromacs/gpu_utils/devicebuffer.cuh (line 111)
Function: freeDeviceBuffer<gmx::BasicVector*>::<lambda()>

Assertion failed:
Condition: stat == cudaSuccess
Freeing of the device buffer failed. CUDA error #700
(cudaErrorIllegalAddress): an illegal memory access was encountered.

4

This is almost certainly a system explosion. Unfortunately those crashes are not always very elegant.