标题: namd求助ERROR: Constraint failure in RATTLE algorithm for atom 251! [打印本页] 作者Author: 枝昂昂昂 时间: 2020-6-25 16:09 标题: namd求助ERROR: Constraint failure in RATTLE algorithm for atom 251! 我在用namd做计算的时候，设置的是2500个frame，计算到1930就中断了。查看日志发现：ERROR: Constraint failure in RATTLE algorithm for atom 251!ERROR: Constraint failure; simulation has become unstable.
ERROR: Exiting prematurely; see error messages above.
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WallClock: 141014.031250 CPUTime: 140979.875000 Memory: 371.753906 MB
[Partition 0][Node 0] End of program