Hello,
It appears there is a bug in “fix print” command.
I use the below command and the potential energy value printed does not fluctuate but stays at a single value:
fix 4 all print 1000 “{mstep} {mepair} {mebond} {meangle} {memol} {mpe}” file therm_test0.1_5.dat title “step pair bond angle mol PE”
Whereas, when I use the below command, the potential energy value fluctuates as one would expect:
fix 4 all print 1000 “{mstep} {mtemp} {mpress} {mke} ${mpe}” file therm_test0.1_5_ran.dat title “step temp press ke pe”
I am using the same variable to find the potential energy. Attached is my data file and the input file.
Thanks for your help.
Sumit
data.surfact (409 KB)
in.test (1.34 KB)
Hello,
It appears there is a bug in "fix print" command.
I use the below command and the potential energy value printed does not
fluctuate but stays at a single value:
fix 4 all print 1000 "\{mstep\} {mepair} \{mebond\} {meangle} \{memol\}
{mpe}" file therm_test0.1_5.dat title "step pair bond angle mol PE"
Whereas, when I use the below command, the potential energy value fluctuates
as one would expect:
fix 4 all print 1000 "\{mstep\} {mtemp} \{mpress\} {mke} ${mpe}" file
therm_test0.1_5_ran.dat title "step temp press ke pe"
I am using the same variable to find the potential energy. Attached is my
data file and the input file.
cannot reproduce it and it doesn't make any sense anyway.
fix print doesn't do anything but reading out numbers, so if the
potential energy doesn't fluctuate, then it probably means, that you
changed something else in your input, e.g. didn't have any time
integration active.
axel.