From: jestin mandumpal (dejesman_at_yahoo.co.uk)
Date: Thu Sep 13 2007 - 02:57:50 CDT
Charm++ fatal error:
FATAL ERROR: splitPatch hydrogen is required
To: namd-l_at_ks.uiuc.edu
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Dear NAMD users,
when I compiled namd with the following configuration
file, I received an error message:
------------- Processor 0 Exiting: Called CmiAbort
------------
Reason: FATAL ERROR: splitPatch hydrogen is required
for rigidBonds
Charm++ fatal error:
FATAL ERROR: splitPatch hydrogen is required for
rigidBonds
Aborted
-------------------------------------------------
THIS IS MY CONFIGURATION FILE
structure tip3p_wb.psf
coordinates tip3p_wb.pdb
set outputname tip3p.output
numsteps 25000
firsttimestep 0
stepspercycle 20 #to be optimised
cutoff 10
switching off
pairlistdist 11.00
splitPatch hydrogen
hgroupCutoff 2.5
outputPairlists 1
pairlistShrink 0.01
pairlistGrow 0.01
exclude none
rigidBonds all
rigidIterations 100
# PME parameters
PME yes
PMEGridSpacing 0.5 # choose between 0.5, 1.0, 2.0
PMEGridSizeX 2 # choose between 2 or 3 or 5
PMEGridSizeY 2 # choose between 2 or 3 or 5
#Multiple timestep parameters
nonbondedFreq 1 # choose between 1, 2 or 3
fullElectFrequency 2
longSplitting c1
molly off
langevin off
tCouple off
#Harmonic constraints
velocityQuenching on
#periodic boundary conditions
sphericalBC off
cellBasisVector1 21.512 0 0
cellBasisVector2 0 20.515 0
cellBasisVector3 0 0 19.768
wrapWater off
wrapAll off
wrapNearest off
paraTypecharmm on
parameters tip3p.par
#Integrator parameters
timestep 2.0 #2fs/step
outputName $outputname
restartfreq 5000 #500 steps =every 0.1ps
DCDfile tip3p_dcd
DCDfreq 10 # 20ps
velDCDfile tip3p_vel
velDCDfreq 5
xstFreq 1000
outputEnergies 500 # 1ps
can anyone help me in this regard?
Jestin
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