From: ΠμΦΣΊΣ (zhhxu_at_mail.ipe.ac.cn)
Date: Thu Dec 29 2011 - 00:50:31 CST
Hi all
I have run a coarse-grain simulation on a computer with 8 cores(intel(R), E5620,2.4GHz)+4 GPUs(tesla C2050),
it seem weird to me that it took twice times as all-atom-simulation(enen the num of atoms is almost 1.5 times as CG-beads).
The conf file is listed below. I want to know where I have gone wrong. Thanks in advance for your suggestion.
with best wishs for you
zhh.xu
graduate student
Institute of Porcess Engineering , Chinese Academy of Science
#################################################################
# 61540 atoms 18359 bonds 186420 degree of freedom #
# Wallclock 1116189 cputime 1115864 Benchmark time 0.2364 s/step #
##################################################################
parameters input/rbcg-2007.par
exclude 1-2
cutoff 12.0
switching on
switchdist 9.0
pairlistdist 16.0
dielectric 20.0
hgroupcutoff 0
margin 4
# Integrator Parameters
timestep 20.0
nonbondedFreq 1
stepspercycle 10
wrapAll on
#PME (for full-system periodic electrostatics)
PME yes
PMEGridSizeX 250
PMEGridSizeY 250
PMEGridSizeZ 135
# Constant Temperature Control
langevin on
langevinDamping 5.0
langevinTemp 300
langevinHydrogen off
# Constant Pressure Control (variable volume)
useGroupPressure yes
useFlexibleCell yes
useConstantArea no
langevinPiston on
langevinPistonTarget 1.01325
langevinPistonPeriod 200.
langevinPistonDecay 50.
langevinPistonTemp 300
# Minimization
minimize 2000
reinitvels 300
run 500000 ;# 10ns
###########
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