Why turning on 'pressureProfile' make NAMD get into sleep?

From: loligo huang (huangloligo_at_gmail.com)
Date: Sun Aug 24 2008 - 21:49:55 CDT

Hi All,

I have tried to simulate a membrane system and calculated its lateral
pressure profile, but every time the NAMD gets into sleep after output
'PRESSURE', 'GPRESSURE', 'PPROFILEBONDED' and 'PPROFILENONBONDED' at
timestep 0. It is strange that neither 'PRESSUREPROFILE' nor
'PPROFILEINTERNAL' there.

It is said in ug that "If the simulations are performed using PME, the
Ewald contribution should be estimated using a separate, offline
calculation based on the saved trajectory files," but I don't think it
is my situation. I have turn off 'pressureProfileEwald' and want to
calculate the pprofile online.

Any help would be appreciated.

My configuration file snippet:
====================================================
set pressureProfile on
.....
timestep 2
nonbondedFreq 2
fullElectFrequency 4 #
Change to 1 auto by namd when pprofile
stepspercycle 20

PME yes
PMEGridSpacing 1.0

useGroupPressure yes
langevinPiston on
langevinPistonTarget 1.01325
langevinPistonPeriod 200
langevinPistonDecay 100
langevinPistonTemp $temperature

useFlexibleCell yes
useConstantRatio no
useConstantArea yes
surfaceTensionTarget 0

if {[info exists pressureProfile]} {
pressureProfile $pressureProfile
pressureProfileSlabs 100
pressureProfileFreq 500
pressureProfileEwald off
}
====================================================

Thanks

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