You've set the frequency of writing to log file as 'nstlog = 100000'. Given that 'nsteps = 100000000', you're writing to the log file only 1000 times. Do you get a 20GB md.log file with these settings?
-Gaurav On Wed, Aug 11, 2010 at 10:52 AM, Nimesh Jain < [email protected]> wrote: > Hi, > > I am having some problem in my simulations related to log files. The file > sizes are enormous, its like after 3 days of simulation I had a 20 GB md.log > file. One of my grompps looks like this: > [tau_t is very low because I am using bd and it doesn't work otherwise]. [I > am doing a replica exchange with 10,000 as exchange frequency] > > > include = > define = > integrator = bd > tinit = 0 > dt = 0.001 > nsteps = 100000000 ;100000 > simulation_part = 1 > init_step = 0 > comm-mode = Angular > nstcomm = 1 > comm-grps = > > > emtol = 0.01 > emstep = 1.5 > > nstxout = 10000 > nstvout = 10000 > nstfout = 10000 > > nstlog = 100000 > nstenergy = 1000 > > nstxtcout = 1000 > xtc-precision = 1000 > > xtc-grps = > energygrps = > > ns_type = grid > pbc = xyz > periodic_molecules = no > > rlist = 8.95 > > coulombtype = user > rcoulomb-switch = 0 > rcoulomb = 8.95 > > epsilon-r = 1 > > vdw-type = user ;cutoff > rvdw-switch = 0 > rvdw = 8.95 > DispCorr = No > table-extension = 1 > ; Seperate tables between energy group pairs > energygrps = A T G C P260 SA SB > > energygrp_table = A A A T A G A C A P260 A SA A SB T T T > G T C T P260 T S > A T SB G G G C G P260 G SA G SB C C C P260 C SA C SB P260 P260 > P260 SA P260 SB > SA SA SA SB SB SB > > ; Spacing for the PME/PPPM FFT grid > fourierspacing = 0.10 > > Tcoupl = Nose-Hoover > tc-grps = System > tau_t = 0.0001 > ref_t = 260.00 > > Pcoupl = No > > andersen_seed = 815131 > > gen_vel = yes > gen_temp = 260.0000 > gen_seed = 1993 > > ; ENERGY GROUP EXCLUSIONS > ; Pairs of energy groups for which all non-bonded interactions are excluded > energygrp_excl = > > > > Please let me know if anyone knows whats the problem. > > Thanks, > Nimesh > > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
-- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
