老师我在进行npt平衡时出现了这个问题请问是什么原因呢

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wangzj@localhost 0329]$ gmx mdrun -deffnm npt -v
                      :-) GROMACS - gmx mdrun, 2023.2 (-:

Executable:   /data/hzwtech/gromacs-GPU-2023.2/bin/gmx_mpi
Data prefix:  /data/hzwtech/gromacs-GPU-2023.2
Working dir:  /data/wangzj/gromacs/0329
Command line:
  gmx mdrun -deffnm npt -v

Reading file npt.tpr, VERSION 2023.2 (single precision)
Changing nstlist from 20 to 100, rlist from 1.22 to 1.338

Update groups can not be used for this system because atoms that are (in)directly constrained together are interdispersed with other atoms

1 GPU selected for this run.
Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node:
  PP:0,PME:0
PP tasks will do (non-perturbed) short-ranged interactions on the GPU
PP task will update and constrain coordinates on the GPU
PME tasks will do all aspects on the GPU
Using 1 MPI process
Using 64 OpenMP threads

starting mdrun 'Protein in water'
250000 steps,    500.0 ps.
Segmentation fault (core dumped)

lauthirteen

主要原因有：1、 体系某个分子的itp不正确，有问题 2、体系模型有问题，比如原子重叠太大等，这个会反应到能量最小化不充分 3、检查一下mdp文件，看看参数是否设置错误。采用dt=0.001试试。