step 300 Turning on dynamic load balancing, because the performance loss due to load imbalance is 4.4 %.
-------------------------------------------------------
Program: gmx mdrun, version 2019
Source file: src/gromacs/domdec/cellsizes.cpp (line 146)
MPI rank: 0 (out of 3)
Fatal error:
The X-size of the box (2.843421) times the triclinic skew factor (1.000000) is
smaller than the number of DD cells (3) times the smallest allowed cell size
(1.000000)
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------
用1核跑时崩溃：
step 61200, will finish Sun Nov 22 01:35:33 2020
step 61300, will finish Sun Nov 22 01:35:32 2020
step 61400, will finish Sun Nov 22 01:35:30 2020
step 61500, will finish Sun Nov 22 01:35:28 2020
Step 61510, time 123.02 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.000069, max 0.001205 (between atoms 965 and 966)
bonds that rotated more than 30 degrees:
atom 1 atom 2 angle previous, current, constraint length
965 966 30.1 0.1093 0.1091 0.1090
Step 61511, time 123.022 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.000103, max 0.002922 (between atoms 965 and 966)
bonds that rotated more than 30 degrees:
atom 1 atom 2 angle previous, current, constraint length
965 966 30.1 0.1091 0.1087 0.1090
请问老师同学们这该如何解决啊，感激不尽！作者Author: sobereva 时间: 2020-11-22 04:36 (, 下载次数 Times of downloads: 32)