求助：用INTERFACE力场能量最小化tpr文件无法正常生成问题

Markmahao

各位老师好，我尝试用INTERFACE力场构建了一个体系，因为小体系跑过一次力场应该没问题。我换了一个大体系，到能量最小化步骤时，tpr无法生成。界面如下。几句话就没了，没有任何提示，也没有格言。想请教各位老师，出现这种情况一般是哪里出了问题呢？十分感谢！

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GROMACS:      gmx grompp, version 2019.5
Executable:   D:\gmx2019.5_GPU\bin\gmx.exe
Data prefix:  D:\gmx2019.5_GPU
Working dir:  E:\MD\pep
Command line:
  gmx grompp -f minim.mdp -c water1.gro -o water.tpr -n index.ndx -p topol.top

Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'

NOTE 1 [file minim.mdp]:
  You are applying a switch function to vdw forces or potentials from 0 to
  1 nm, which is more than half the interaction range, whereas switch
  functions are intended to act only close to the cut-off.

Setting the LD random seed to 226648481
Generated 25122 of the 25200 non-bonded parameter combinations
Generating 1-4 interactions: fudge = 1
Generated 22005 of the 25200 1-4 parameter combinations

E:\MD\pep>

sobereva

有的时候是程序bug，也有可能是windows版兼容性/编译问题，有的时候是输入文件有硬伤，导致崩溃。
建议先用linux版看看情况，哪怕出个segmentation fault，也不至于什么都不说就自动退出

Markmahao

sobereva 发表于 2022-11-3 09:18
有的时候是程序bug，也有可能是windows版兼容性/编译问题，有的时候是输入文件有硬伤，导致崩溃。
建议先 ...

谢谢sob老师解答，我去linux下试试。