Hi,
With lj/coul/cut method i tried to minimize an orthogonal system
and redo the same with '0.00 0.00 0.00 xy xz yz' tilt factor of the same
data file. Even if both the case is suppose to be identical while in the
first case there is no problem, the second case pops up with 'ERROR on
proc 0: Bond atoms 9943 9944 missing on proc 0 at step 0' error message.
I am not sure why this is happening and any help is appreciated.
Thanks
Arnab
Arnab,
The flag domain->triclinic is set when you specify the tilt factor in your data file. This means different parts of the program are activated. It appears that minimization is not functioning properly in triclinic mode. Something to look at. Thanks for the heads up (or is it down...).
Pieter
Can you send your input script to me? Could be a bug.
I tested minimization with the new triclinic, but could
have missed something.
Steve
Hi,
Somehow i must have messed it up somewhere, as i am unable to
reproduce the error at this point.
Thanks
Arnab
Steve Plimpton wrote: