From: Tamal Banerjee (tamal_at_iitk.ac.in)
Date: Fri Jul 14 2006 - 23:06:25 CDT
Hello,
I am facing a problem while restarting a simulation.I am heating my system
from 0K to 298K by giving a increment of 0.01K in each step(See the config
file).My simulation ran till 269.05 K after that my program stopped.
Kindly advise.
End of my Log file:
WRITING COORDINATES TO DCD FILE AT STEP 26900
REASSIGNING VELOCITIES AT STEP 26901 TO 269.01 KELVIN.
REASSIGNING VELOCITIES AT STEP 26902 TO 269.02 KELVIN.
REASSIGNING VELOCITIES AT STEP 26903 TO 269.03 KELVIN.
REASSIGNING VELOCITIES AT STEP 26904 TO 269.04 KELVIN.
REASSIGNING VELOCITIES AT STEP 26905 TO 269.05 KELVIN.
CONFIG FILE:
########################################################
# input topology and initial structure
structure ph125.psf
coordinates ph125_min.coor
#.force field block
parameters ph125.params
exclude scaled1-4
1-4scaling 1.0
dielectric 1.0
# dealing with long-range interactions
switching on
switchdist 43
cutoff 44
pairlistdist 45
margin 0.0
stepspercycle 20
rigidBonds all
rigidTolerance 0.00001
rigidIterations 100
# this block specifies the Ewald electrostatics.
PME on
PMETolerance 0.000001
PMEGridSizeX 96
PMEGridSizeY 96
PMEGridSizeZ 96
#block specifying the parameters for integrator and MTS
timestep 1.0
fullElectFrequency 4
# this block specifies the output
outputenergies 10
outputtiming 10
binaryoutput no
outputname ph125
restartname ph125
restartfreq 1000
binaryrestart yes
DCDfile ph125.dcd
dcdfreq 100
#heating/MD block
seed 1010
numsteps 29800
temperature 0
reassignFreq 1
reassignIncr 0.01
reassignHold 298
#PBC
cellBasisVector1 102.4 0 0
cellBasisVector2 0 101.15 0
cellBasisVector3 0 0 103.03
cellOrigin -0.43 0.58 -0.275
wrapAll on
#####################################################
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