[gmx-users] RE: logfile size

[Mark Abraham]

On 7/12/2011 12:12 AM, Mark Abraham wrote:
> 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.

Nah, the code looks fine - it should only ever print at nstlog steps.

Mark