[gmx-users] RE: logfile size

[Mark Abraham]

On 6/12/2011 8:48 PM, lloyd riggs wrote:
> Dear All,
>
> Hope this is not tooo stupid a question.  I recenttly reduced my file sizes by increasing the time between writing.  However, if I do an Umbrella run I get the following to my logfile output, which makes my log file in the end larger than my trajectory;
>
> ....
>    Dispersion correction          V -5.49759e+03  dVdl  0.00000e+00
>    Dispersion correction          V -5.49756e+03  dVdl  0.00000e+00
>    Dispersion correction          V -5.49753e+03  dVdl  0.00000e+00
>    Dispersion correction          V -5.49750e+03  dVdl  0.00000e+00
>    Dispersion correction          V -5.49747e+03  dVdl  0.00000e+00
>    Dispersion correction          V -5.49744e+03  dVdl  0.00000e+00
>    Dispersion correction          V -5.49741e+03  dVdl  0.00000e+00
>    Dispersion correction          V -5.49738e+03  dVdl  0.00000e+00
>    Dispersion correction          V -5.49735e+03  dVdl  0.00000e+00...
>
> Does anyone know how to turn this off for the logfile, I get one of these for each step, instead of for each write step?  My write portion of the .mdp file is;
>
> nsteps      = 20000000     ; 2 * 50000 = 100 ps
> dt          = 0.0002     ; 2 fs
> tinit       = 0
> ; Output control
> nstxout     = 100000      ; save coordinates every 0.2 ps
> nstvout     = 100000       ; save velocities every 0.2 ps
> nstenergy   = 100000       ; save energies every 0.2 ps
> nstcalcenergy  = 100
> nstfout     = 100000
> nstlog      = 100000       ; update log file every 0.2 ps
> nstxtcout   = 100000
>

Check out the list of options in mdrun -h. There's one that will 
completely stop this printing.

I think it's supposed to print this stuff only according to nstlog, but 
the code is slightly broken here. I'll suggest a fix.

Mark