| 查看: 586 | 回复: 1 | ||
[求助]
mdrun -s topol.tpr 时出错
|
|
mdrun -s topol.tpr 时出错，请问是什么原因？ Steepest Descents: Tolerance (Fmax) = 1.00000e+02 Number of steps = 30000 ------------------------------------------------------- Program mdrun, VERSION 4.0.7 Source code file: nsgrid.c, line: 357 Range checking error: Explanation: During neighborsearching, we assign each particle to a grid based on its coordinates. If your system contains collisions or parameter errors that give particles very high velocities you might end up with some coordinates being +-Infinity or NaN (not-a-number). Obviously, we cannot put these on a grid, so this is usually where we detect those errors. Make sure your system is properly energy-minimized and that the potential energy seems reasonable before trying again. Variable ci has value -2147483648. It should have been within [ 0 .. 360 ] |
回复此楼» 猜你喜欢
拟解决的关键科学问题还要不要写
已经有8人回复
-
最失望的一年
已经有16人回复
-
存款400万可以在学校里躺平吗
已经有33人回复
-
求助一下有机合成大神
已经有3人回复
-
求推荐英文EI期刊
已经有5人回复
-
请教限项目规定
已经有4人回复
-
26申博
已经有3人回复
-
基金委咋了？2026年的指南还没有出来？
已经有10人回复
-
基金申报
已经有6人回复
-
疑惑？
已经有5人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 在gromacs中运行mdrun命令时出错
已经有10人回复
- 【讨论】gromacs 并行 mpirun
已经有4人回复
2楼2013-03-12 10:18:05