| 查看: 599 | 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
天津大学招2026.09的博士生，欢迎大家推荐交流（博导是本人）
已经有11人回复
-
表哥与省会女结婚，父母去帮带孩子被省会女气回家生重病了
已经有9人回复
-
AI 太可怕了，写基金时，提出想法，直接生成的文字比自己想得深远，还有科学性
已经有10人回复
-
同年申请2项不同项目，第1个项目里不写第2个项目的信息，可以吗
已经有10人回复
-
依托企业入选了国家启明计划青年人才。有无高校可以引进的。
已经有11人回复
-
依托企业入选了国家启明计划青年人才。有无高校可以引进的。
已经有11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