log File - pressure not read

From: a-yermakova_at_northwestern.edu
Date: Thu Jul 13 2006 - 15:32:37 CDT

('binary' encoding is not supported, stored as-is) I'm running a minimization, and the log file is not looking good. The values for PRESSURE and
GPRESSURE at each time step say #IND and #QNAN, respectively. Also, GRADIENT says #QNAN. I have the
following settings in the conf file for pressure and temperature:
# Constant Temperature Control
langevin on ;# do langevin dynamics
langevinDamping 5 ;# damping coefficient (gamma) of 5/ps
langevinTemp $temperature
langevinHydrogen off ;# don't couple langevin bath to hydrogens

# Constant Pressure Control (variable volume)
useGroupPressure yes ;# needed for rigidBonds
useFlexibleCell no
useConstantArea no

langevinPiston on
langevinPistonTarget 1.01325 ;# in bar -> 1 atm
langevinPistonPeriod 100.
langevinPistonDecay 50.
langevinPistonTemp $temperature

why is it giving that error?
Thank you,


This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:42:21 CST