Hi Mark, So I changed the code (gromacs-5.1/src/gromacs/mdlib/minimize.cpp) like this:
if (MASTER(cr)) { if (bVerbose && ((++myCounter)%10000==0)) { fprintf(stderr, "Step=%5d, Dmax= %6.1e nm, Epot= %12.5e Fmax= %11.5e, atom= %d%c", count, ustep, s_try->epot, s_try->fmax, s_try->a_fmax+1, ( (count == 0) || (s_try->epot < s_min->epot) ) ? '\n' : '\r'); ... myCounter is similar to the variable count. Where count has been initialized or incremented, I also did that for myCounter. But this doesn't work! After a minute (where is the step is much more than 10000) the program terminates Steepest Descents: Tolerance (Fmax) = 1.00000e+01 Number of steps = 20000 Energy minimization has stopped, but the forces have not converged to the requested precision Fmax < 10 (which may not be possible for your system). It stopped because the algorithm tried to make a new step whose size was too small, or there was no change in the energy since last step. Either way, we regard the minimization as converged to within the available machine precision, given your starting configuration and EM parameters. Regards, Mahmood -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.