计算化学公社

标题: 求助：如何在GROMACS设定大于64个能量组 [打印本页]

作者
Author: 高朋满座 时间: 2020-7-2 13:10
标题: 求助：如何在GROMACS设定大于64个能量组
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.
--------------------------------------------------------------------------

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

作者
Author: 高朋满座 时间: 2020-7-3 01:26

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！

作者
Author: Kamala 时间: 2021-11-9 10:07

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

欢迎光临计算化学公社 (http://ccc.keinsci.com/)