增加窗口用rerun重新得到dhdl.xvg文件，算能量时报错

王家小姐

各位大神，我用rerun重新得到的dhld.xvg后，用alchemical_analysis.py计算结合能，老是提示我“File "/home/test2/K80-test/AFEG/Bina/solvent/dHdl_files/alchemical-analysis-master/alchemical_analysis/alchemical_analysis.py", line 1296, in <module>    main()
  File "/home/test2/K80-test/AFEG/Bina/solvent/dHdl_files/alchemical-analysis-master/alchemical_analysis/alchemical_analysis.py", line 1225, in main
    nsnapshots, lv, dhdlt, u_klt = parser_gromacs.readDataGromacs(P)
  File "/home/test2/K80-test/AFEG/Bina/solvent/dHdl_files/alchemical-analysis-master/alchemical_analysis/parser_gromacs.py", line 324, in readDataGromacs
    nsnapshots[nf,nf] += unixlike.wcPy(f.filename) - f.skip_lines - 1*bLenConsistency
IndexError: index 17 is out of bounds for axis 1 with size 17”


rerun的命令如下：“gmx_mpi mdrun -stepout 100 -s prod.tpr -rerun prod.xtc -dhdl dhdl”
大神们帮我看看该如何解决呀？多谢多谢