wangyueda 发表于 2023-4-12 15:25

你的环境变量有问题，设置一下

1. export OMP_NUM_THREADS=1

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sobereva 发表于 2023-4-12 15:00
-ntomp 1来禁用OpenMP并行。若还有问题贴具体提示

rerun用的和跑MD的可以不同

1. Command line:
   
2.   gmx mdrun -v -deffnm 1.0-FE-253-rerun -rerun 1.0-FE-253-prod.xtc -ntomp 1
   
3. 
   
4. Reading file 1.0-FE-253-rerun.tpr, VERSION 2018.8 (single precision)
   
5. 
   
6. -------------------------------------------------------
   
7. Program:     gmx mdrun, version 2018.8
   
8. Source file: src/gromacs/mdlib/gmx_omp_nthreads.cpp (line 199)
   
9. 
   
10. Fatal error:
    
11. Environment variable OMP_NUM_THREADS (13) and the number of threads requested
    
12. on the command line (1) have different values. Either omit one, or set them
    
13. both to the same value.
    

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wangyueda 发表于 2023-4-12 14:32
还是报同样的错。我的这个任务是rerun前面的轨迹，是不是之前轨迹是在cutoff-scheme = Verlet下跑的， ...

-ntomp 1来禁用OpenMP并行。若还有问题贴具体提示

rerun用的和跑MD的可以不同

喵星大佬 发表于 2023-4-12 14:26
-ntopm 1

还是报同样的错。我的这个任务是rerun前面的轨迹，是不是之前轨迹是在cutoff-scheme = Verlet下跑的，重新rerun之后就不能设置cutoff-scheme = group了？

wangyueda 发表于 2023-4-12 14:20
报错了，老师

-ntopm 1

sobereva 发表于 2023-4-12 12:49
改成cutoff-scheme = group

报错了，老师

1. Fatal error:
   
2. OpenMP threads have been requested with cut-off scheme Group, but these are
   
3. only supported with cut-off scheme Verlet

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改成cutoff-scheme = group