Basically I want to save coordinates and momentum of atoms after n time step so that I can restart my calculation in case of an error or exceeding wall time. My MD code is in Fortran.
I think every program may have their specific keyword to generate restart files. You should carefully look for the manuals of the MD program.
I think every program may have their specific keyword to generate restart files. You should carefully look for the manuals of the MD program.
If you are writing your own code, you will need to write into the restart file two sets of xyz vectors for each atom: coordinates and velocities.
as @Martin Klvana suggested, you need to store coordinates, velocities and accelerations for atoms. Then read them at re-start point.
As your code is in Fortran, the best thing to do is set a counter to write this file in regular intervals. You can open the restart file inside a if, with stat='replace' to overwrite the previous file. After writing in the file, remember to close it.
For me, the code will look like this:
...
cont=cont+1
if (cont==nrestart) then
open(unit=20,status='replace',file='restart.dat')
do...
[write everything in unit 20]
end do
close(20)
cont=0
end if
...
Best of luck!
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