From: Mukta Sharma (sharmamukta.924_at_gmail.com)
Date: Wed Mar 20 2019 - 18:01:45 CDT
Dear NAMD users,
On running the colvar, I am getting the following error message:
CL: Setting parameter colvars to on
FATAL ERROR: Setting parameter colvars from script failed!
------------- Processor 3 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: Setting parameter colvars from script failed!
*On running it locally:*
------------ Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: Error in the collective variables module: exiting.
FATAL ERROR: Error in the collective variables module: exiting.
Charm++ fatal error:
FATAL ERROR: Error in the collective variables module: exiting.
T*he atom number in group 1 and 2 are the same and I want to see how close
atoms in group 1 are coming to atoms of group 2 which are different in both
groups. The colvar file I am using for the run is:*
# collective variables config file: two distances
colvarsTrajFrequency 100 # output values every 100 steps
colvar {
name 1st-colvar # needed to identify the variable
outputSystemForce yes # report also the system force on this colvar
# (in addition to the current value)
distance {
group1 {
atomNumbers 4924
}
group2 {
atomNumbers 1913 1934
}
}
}
colvar {
name 2nd-colvar
outputSystemForce yes # report also the system force on this colvar
# (in addition to the current value)
distance {
group1 {
atomNumbers 4924
}
group2 {
atomNumbers 1731 1752
}
}
}
harmonic {
name my_pot
colvars 1st-colvar 2nd-colvar
centers 0.0 0.0
forceConstant 1.0
}
Thanks in anticipation.
This archive was generated by hypermail 2.1.6 : Thu Dec 31 2020 - 23:17:10 CST