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本帖最后由 哇酷哇酷 于 2025-7-17 16:29 编辑
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Program: gmx mdrun, version 2020.3-MODIFIED
Source file: src\gromacs\domdec\domdec.cpp (line 2277)
MPI rank: 0 (out of 36)
Fatal error:
There is no domain decomposition for 27 ranks that is compatible with the
given box and a minimum cell size of 5.35065 nm
Change the number of ranks or mdrun option -rdd or -dds
Look in the log file for details on the domain decomposition
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
我用calyff力场生成AL的itp文件后替换原来的,就出现了这个问题,请问如何解决?
我的问题和他的问题差不多,还未收到这位大佬的回复
氧化铝表面能量最小化报错no domain decomposition for 1 ranks,log显示可能成键问题 - 分子模拟 (Molecular Modeling) - 计算化学公社
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