Charm++ Fatal Error Question

From: Oscar Bastidas (
Date: Mon Feb 20 2017 - 11:36:53 CST


I'm trying to run a protein (2 chains) for 600 picoseconds (600,000
femtoseconds) but namd shuts down followed by the following error message

Charm++ Fatal Error: Error on writing to file hhp_wb_eq.xst: Permission

I have successfully run this very same protein for 5 picoseconds (5,000
femtoseconds) without getting this error before. My variable selections
for this particular troublesome 600 picosecond system are as follows:

restartfreq: 5,000
dcdfreq: 5,000
xstfreq: 2,500
outputEnergies: 100
outputPressure: 100

I've always maintainsd a 1:2 ratio between xstfreq and dcdfreq (I've always
kept "restartfreq" at the same value of "dcdfreq"). Could this be what's
causing the fatal error at such longer time-scales?

Thank you for any help anyone can provide.

Respectfully submitted,

Oscar B.

Oscar Bastidas, Graduate Student
Virginia Commonwealth University
Chemical and Life Science Engineering

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