求助gmx控压，Warning: pressure scaling more than 1%，改C-rescale增大tp出新问题

分子动力学模拟

老师好，我在跑一个盒子，dmf分子750个，tfsi-和Li+450个，水420个，GAFF力场。用的版本是gmx官网下载的2025.3,linux系统。

第一次我先用sobtop生成的dmf和tfsi的拓扑文件，从gmx自带ffnobond和ion.itp里找的Li的相关参数，从amber文件夹赵的SPCE水

盒子大小70,npt压浴为C-rescale，报错Step 0  Warning: pressure scaling more than 1%, mu: 13.9579 13.9579 13.9579
step 0terminate called after throwing an instance of 'gmx::InternalError'
  what():  Freeing of the device buffer failed. CUDA error #700 (cudaErrorIllegalAddress): an illegal memory access was encountered.
已中止 (核心已转储)


然后我用***云生成了拓扑文件重新试了下，又报错The total potential energy is nan, which is not finite. The LJ and electrostatic contributions to the energy are 0 and 0, respectively. A non-finite potential energy can be caused by overlapping interactions in bonded interactions or very large or Nan coordinate values. Usually this is caused by a badly- or non-equilibrated initial configuration, incorrect interactions or parameters in the topology.

然后我将盒子改成了100，将tau_p改成了2,5,10还是会出报错Step 0  Warning: pressure scaling more than 1%, mu: 13.9579 13.9579 13.9579

相关拓扑文件和mdp文件如下

sobereva

http://sobereva.com/soft/Sobtop#FAQ8
照着检查，该说的都说了

不要用“从gmx自带ffnobond和ion.itp里找的Li的相关参数”这种含糊描述，本来ions.itp就是在力场目录下提供的，不同力场给出的都可能不同。并且那叫ffnonbonded.itp、ions.itp



“盒子大小70” 连个单位都没有，结构文件也不提供，别人没法测试和检查


rcoulomb、rvdw根本没必要那么大，1.0足矣


不建议gen_vel上来就对应298.15K那么高

分子动力学模拟

sobereva 发表于 2025-10-23 21:31
http://sobereva.com/soft/Sobtop#FAQ8
照着检查，该说的都说了

谢谢社长，我挨着查一遍试试