Not the main problem, but your dt=0.0002 (0.2fs), is it what you want?
Javier
El 06/12/11 15:59, Mark Abraham escribió:
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
--
Javier CEREZO BASTIDA
Ph.D. Student
Physical Chemistry
Universidad de Murcia
30100, Murcia (SPAIN)
T: (0034)868887434
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