Hi, Dr. Kohlmeyer, this problem has been already confused me for a long time and I did not know how to fix that. I use write_restart to convert the restart file to a data file, and apply the same lammps code to run the simulation. But the results are complete different.
While I used the restart file, the temperature was stable and the structure of CNT did not deform. However, while I used the data file converted from the original restart file, the energy jumped up and the structure of CNT deformed seriously whatever I applied to it. Due to the force field CVFF, I am not sure it is a key of my problem or not. But, based on my understanding, the data file should restore all the information from the restart file. So, how did it happen in such situation? Any way I can fix it? What kind of information may miss during the process of conversion. Thanks.
Haoxiang Huang
Hi, Dr. Kohlmeyer, this problem has been already confused me for a long time and I did not know how to fix that. I use write_restart to convert the restart file to a data file, and apply the same lammps code to run the simulation. But the results are complete different.
While I used the restart file, the temperature was stable and the structure of CNT did not deform. However, while I used the data file converted from the original restart file, the energy jumped up and the structure of CNT deformed seriously whatever I applied to it. Due to the force field CVFF, I am not sure it is a key of my problem or not. But, based on my understanding, the data file should restore all the information from the restart file. So, how did it happen in such situation? Any way I can fix it? What kind of information may miss during the process of conversion. Thanks.
nobody can provide a meaningful answer without any tangible
information. what information is stored and read from restarts is
documented, similarly for reading and writing data files. for data
files, you have the added benefit that those are text files, so you
can see for yourself, if there is something missing. this is just
common sense and due diligence for any serious research work. most
likely you are overlooking something important, and the deformation
you describe hints that it is related to angle or dihedral
interactions. so rather than have people on the list guess, why don't
you have a proper look for yourself and double check that what you
assume is happening actually does happen for real?
axel.