colvars restart files

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1

Dear Sirs,

I have tried running a reaxc simulation with a colvars fix (version 21 Feb 2013). I would like to ask what might be the cause for not getting restart and free energy output files despite using the setting
colvarsRestartFrequency = 1, for testing purpose.
Thank you,

Osvalds Verners

2

Dear Sirs,

I have tried running a reaxc simulation with a colvars fix (version 21 Feb
2013). I would like to ask what might be the cause for not getting restart
and free energy output files despite using the setting
colvarsRestartFrequency = 1, for testing purpose.

how about this could be due to a bug?

it would work with the latest version of the interface and library.
unfortunately, steve has not had the time to incorporate the fixes for
the last known issues (different from that one), so at the moment, you
would have to either download lammps-icms (
https://sites.google.com/site/akohlmey/software/lammps-icms#TOC-Source-Code-Access
) or the lastest LAMMPS version from sandia and upgrade the colvars
package with the code from here its homepage (
http://colvars.github.io/ )

axel.

3

Hello,

I tried the icms version with upgrade from clovers package, but I still do
not get separate restart files for colvars (I do get free energy output
files now).
Thanks,

Osvalds

4

Hello,

I tried the icms version with upgrade from clovers package, but I still do
not get separate restart files for colvars (I do get free energy output
files now).

please report this problem with all required information here
https://github.com/colvars/colvars/issues

and provide a simple test example that reproduces the issue.

thanks,
     axel.