[gmx-developers] optimal pme grid calculation

Mahmood Naderan nt_mahmood at yahoo.com
Fri Nov 23 16:37:02 CET 2018

I think I have asked this question before, but still I can not find a clear answer for that.
I want to do some modifications after the "optimal pme" has been found. See the output below please:

step 4200: timed with pme grid 60 80 56, coulomb cutoff 1.062: 23962.7 M-cycles
step 4400: timed with pme grid 60 80 60, coulomb cutoff 1.037: 22837.9 M-cycles
step 4600: timed with pme grid 64 80 60, coulomb cutoff 1.000: 22909.9 M-cycles
              optimal pme grid 48 60 48, coulomb cutoff 1.296
step 4900, remaining wall clock time:     6 s          
Writing final coordinates.

Depending of different configuration, the step will be changed.  The "timed with" is called from src/gromacs/ewald/pme-load-balancing.cpp:pme_load_balance(). However, what is done after the optimal point, is not clear because I can not find the printf for that. 

I see
    if (pme_lb->stage == pme_lb->nstage)
        print_grid(fp_err, fp_log, "", "optimal", set, -1);

But I think that is not what I want.
Any guess?

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