求助：如何在GROMACS设定大于64个能量组

高朋满座

求助，GROMACS设定能量组rerun后报错，我的体系能量组有80个组，即80个分子，但错误提示是不能超过64组，这个问题有没有解决方法？谢谢各位！

Using 1 MPI process
Using 16 OpenMP threads


-------------------------------------------------------
Program:     gmx mdrun, version 2018.3
Source file: src/gromacs/mdlib/nbnxn_atomdata.cpp (line 710)

Fatal error:
With NxN kernels not more than 64 energy groups are supported

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------

Kamala

高朋满座 发表于 2020-7-3 01:26
好方法，谢谢卢老师！

MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.

这几排字是不是只有并行出错的时候才会出现

高朋满座

sobereva 发表于 2020-7-2 22:58
分多次rerun呗，每次定义不同能量组

好方法，谢谢卢老师！

sobereva

分多次rerun呗，每次定义不同能量组