Dear all,
I am applying strain to my system by fix uniaxial command. I am deforming my box size and then relaxing the system repeatedly. While doing this I ran into a dihedral problem. Below is the error message I receive
Dihedral problem: 5 750002 13360 13359 13362 13363
1st atom: 5 nan nan nan
2nd atom: 5 nan nan nan
3rd atom: 5 nan nan nan
4th atom: 5 nan nan nan
Dihedral problem: 5 750002 13360 13359 13362 13364
1st atom: 5 nan nan nan
2nd atom: 5 nan nan nan
3rd atom: 5 nan nan nan
4th atom: 5 nan nan nan
Dihedral problem: 5 750002 13360 13359 13362 13365
1st atom: 5 nan nan nan
2nd atom: 5 nan nan nan
3rd atom: 5 nan nan nan
4th atom: 5 nan nan nan
…
It goes like this. I do not know what the first two numbers are. In my original data file these dihedrals are given as below.
40033 1 13360 13359 13362 13363
40034 1 13360 13359 13362 13364
40035 2 13360 13359 13362 13365
…
I ran this job on 8 processors but I did not define any partition. This job starts from a restart file which also ran on 8 processor on the same machine. I did not have such problem in my pre-relaxations. Did anyone had this problem?
Another issue is that restart2data tool does not recognize the atom_style molecular therefore I am not able to read the restart file. Does anyone have binary file convertor for this style?
Best regards,
Burcu