Dear lammps-users
After using read-restart ,in order to computing MSD, Is it necessary turn off the minimization and fix shake? I compared turn on and turn off and I find that the results are different. which one is correct?
I simulate TIP4P/ICE inside of MoS2 nanotube.
Thanks
sincerely yours
I saw page 1064 (2017 manual) which is different of page 606!!
which one is correct?
do the shake info save in restart-file, and shake must be turn off after restart file?
or shake must be on after restart file?
Hi,
Please note that the manual on the LAMMPS website always reflects the latest LAMMPS version released.
Of course the manual available in the downloaded tar file match the version it was bundled.
Thus, they are correct as long as you use the version that match it.
I suggest you to use the latest LAMMPS version, since within 1 year there are many bugs fixes done.
Hi,
Manual on the LAMMPS website write the same things as manual.I checked.
I saw page 1064 (2017 manual) which is different of page 606!!
there is no conflict. fix shake does indeed not store any information into the restart. so the first statement is correct.
also, if you are using fix shake, bonds are labeled internally to be inactive, since fix shake will enforce their length and computing forces would be redundant. however, when storing the state of the system, it is done as if fix shake was deleted, which is not in conflict with the first statement
which one is correct?
do the shake info save in restart-file, and shake must be turn off after restart file?
neither.
or shake must be on after restart file?
you must redefine any fix after restarting.
axel.
Dear Dr Axel.
Thank you very much.
sincerely yours
Zohreh