求助：关于gromacs续跑的问题

wyxlfw

各位老师好，我在跑gromacs时由于断电中断了，现在想要续跑。我中断前前的命令是gmx mdrun -nt1 -v -deffnm em.
我按照之前的操作，进行了续跑，命令是gmx mdrun -s md_20.tpr -cpi md_20.cpt -v -deffnm em

出现了报错，具体如下：
Fatal error:
File appending requested, but 3 of the 3 output files are not present or are named differently. For safety reasons,GROMACS-2016 and later only allows file appending to be used when all files have the same names as they had in the original run. Checkpointing is merely intended for plain continuation of runs. For safety reasons you must specify all file names (e.g. with -deffnm), and all these files must match the names used in the run prior to checkpointing since we will append to them by default. If you used -deffnm and the files listed above as not present are in fact present, try explicitly specifying
them in respective mdrun options. If the files are not available, you can add the -noappend flag to mdrun and write separate new parts. For mere concatenation of files, you should use the gmx trjcat tool instead.

说我的log、xtc、edr文件有问题，可是我没有碰过这些文件。
然后我就在命令后面加入了 -noappend，出现了Turning on dynamic load balancing,because the performance loss due to load imbalance is 9.5%和turn off dynamic load balancing,it is degrading performance，现在gromacs在跑，不知道这两个问题会不会影响到后续的结果呢？如果有影响要如何解决呢，没断电之前跑是没有问题的。
希望得到各位老师的答复。

sobereva

之前计算不可能没产生那三个文件。当前续算时要往以前的文件上续写但是当前目录下找不到而报错

不用管那提示

wyxlfw

sobereva 发表于 2023-4-5 07:24
之前计算不可能没产生那三个文件。当前续算时要往以前的文件上续写但是当前目录下找不到而报错

不用管那 ...

收到，谢谢老师！