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