Change the number of ranks or mdrun option -rdd or -dds Look in the log file for details on...
Change the number of ranks or mdrun option -rdd or -dds Look in the log file for details on...
Program mdrun, VERSION 4.6.1 Source code file: /home/vishal/Downloads/gromacs-4.6.1/src/mdlib/pme.c, line: 827 Fatal error: 3483 particles communicated to PME node 2 are more than 2/3 times the cut-off out of the domain decomposition cell of their charge group in dimension x. This ...
>>> Program mdrun, VERSION 4.6.1 >>> Source code file: /home/vishal/Downloads/*** >>> gromacs-4.6.1/src/mdlib/pme.c, >>> >>> line: 827 >>> >>> Fatal error: >>> 3483 particles communicated to PME node 2 are more than 2/3 times the >>> cut-off out of the domain dec...
以下是gmx_mpi mdrun -h的部分输出：OPTIONS Options to specify input and output files:-s [<....
以下是gmx_mpi mdrun -h的部分输出：OPTIONS Options to specify input and output files:-s [<....
>> Change the number of nodes or mdrun option -rdd or -dds >> Look in the log file for >> details on the domain decomposition >> >> --- >> >> *pr.mdp* >> >> ; User spoel (236) >> ; Wed Nov 3 17:12:44 1993 >> ...
当rdd大于4时要我继续changethe number of ranks or mdrun option -rdd or -dds。遂尝试使用-ntmpi ...
以下是gmx_mpi mdrun -h的部分输出：OPTIONS Options to specify input and output files:-s [<....