Dear all,
I run a dimer job. Buring the running, I check the files, e.g:
OSZOICAR, dimer.dat and out.dat, and find the job has been done
upto dozens of iterations in OSZOICAR and dimer.dat. However,
only infermation of several iteraction is printed in out.dat.
Is it a normal situation?
Regards !
question about out files in dimer run
Moderator: moderators
The (parallel) dimer algorithm requires 2 iterations per image for a rotation step, then one additional iteration for the finite difference step, assuming you are using the default conjugate gradient algorithm for translation. It is also possible to do more rotations per translation if DMaxNR is set greater than 1.
With the default settings, you should see one line in the out.dat for every three force evaluations.
If you are seeing fewer, it could be due to an output buffer. Since each line in the out.dat is small, it can wait before writing a bunch of lines all at once.
With the default settings, you should see one line in the out.dat for every three force evaluations.
If you are seeing fewer, it could be due to an output buffer. Since each line in the out.dat is small, it can wait before writing a bunch of lines all at once.