I have an error in extending simulation from a 50ns MD run restart file .
ERROR: I could not understand line 11876
-0.0694812 -0.0371947 -0.0775758 0.2710202 -0.5647205 -0.7658839
Lines 11875, 11876 and 11877 are as follows:
-309.6311297-120.7228754 -89.3867069-308.6193503-121.6398973 -88.7337458
-0.0694812 -0.0371947 -0.0775758 0.2710202 -0.5647205 -0.7658839
0.3368825 0.5317549 -0.2689358 0.3489688 -0.2916539 0.1023535
However, on examination I found issues on following lines 11745 and 11746
298.5346412-355.8839842 34.9198195************ 54.5942591-259.6477784
************ 55.0123119-258.9368236************ 53.6829762-259.3702980
Q: Why is the error on line 11876 instead of lines 11745 and 11746?
As I am doing NPT simulation can someone tell me what each column of .rst file signifies as in another restart file I found last three columns missing from a particular line though no error was shown in extending simulation using that particular restart file.
-164.4358509 -80.1554899 -82.6626818-165.1554065 -79.5261355 -82.7115146
-164.3321645 -80.3286204 -81.7269966
0.1816440 -0.2486005 0.1115355 0.7880025 0.3099874 -0.7650294
Also why are the last three columns missing?
The secodn line of the .rst file of the one giving the error was as follows: 23746 0.5102000E+05 meaning 23746 number of atoms. Hence, I assume the .rst file should have 23748 lines but 23749 lines. When I checked the same in the case of the file .rst file with no error I got 24239 lines while the number of atoms are 24235. Can someone tell me the role of extra lines? Is there any possible link between them and the error in restart file?
- Badges
- Science topic
- Similar topics
- Chemistry
- Theoretical Chemistry
- Computational Chemistry
- Molecular Dynamics