Assessing total time of run in NAMD

From: Mi Yang (drmiyang2019_at_gmail.com)
Date: Thu Dec 17 2020 - 12:50:33 CST

Dear Colleagues,
I am running NAMD calculation with the following config. Can anyone help me
to assess time for total run: How calculate it?
.config
# ----------output------

set output output

outputname $output
dcdfile ${output}.dcd
xstFile ${output}.xst
dcdfreq 100
xstFreq 100
binaryoutput yes
binaryrestart yes
outputEnergies 100
restartfreq 100

# ---------Basic dynamics-------
exclude scaled1-4
1-4scaling 1
COMmotion no
dielectric 1.0

# --------Simulation space partitioning----
switching on
switchdist 9
cutoff 10
pairlistdist 11

# --------Multiple time stepping----
firsttimestep 0
*timestep 1*
stepspercycle 1

# -------Temperature control----
set temperature 310
temperature $temperature; # initial temperature

# -------Langevin Dynamics------
langevin on; # do langevin dynamics
langevinDamping 1; # damping coefficient (gamma) of
1/ps
langevinTemp $temperature; # bath temperature

# ===============================================

PME on
PMEGridSizeX 100
PMEGridSizeY 100
PMEGridSizeZ 100

# doesnt work with just pme

useGroupPressure yes

# with grouppressure, works better, holes still there

LangevinPiston on
LangevinPistonTarget 1.02
LangevinPistonPeriod 150
LangevinPistonDecay 90
LangevinPistonTemp $temperature

# with langevin piston, works!!! But slower.

# ===============================================

# Periodic Boundary conditions
cellBasisVector1 61.78700256347656 0 0
cellBasisVector2 0 50.00300121307373 0
cellBasisVector3 0 0 56.50100135803223
cellOrigin 42.02330017089844 -13.173894882202148 16.507816314697266

wrapWater on ;# wrap water to central cell
wrapAll on ;# wrap other molecules too
wrapNearest off

# ---------Scripting
minimize 1000 ;# lower potential energy for 10000 steps
reinitvels $temperature ;# since minimization zeros velocities
*run 30000000;*

# END

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