Elapsed time with variable timestep (dt/reset)

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1

Got some similar files from Andres recently. I'll release this
as a patch today. Andres says there still appears to be a problem
with the thermostattning in fix langevin/eff, so he is looking
into that.

Steve

2

Hi Christian,
Here are the fix_langevin_eff files (cpp,h) that properly thermostat nuclei and electrons in the eff framework.
I sent Steve some additional package upgrades/updates this morning (which includes the attached files).
Thanks and best,
Andres

fix_langevin_eff.h (1.07 KB)

fix_langevin_eff.cpp (13.3 KB)

3

Christian - The latest files from Andres went out in a 6Jan patch today ...

Steve

4

Thanks Steve.
Andres

5

Hi Steve,
The updated reaxc seems to be missing the header file fix_reaxc_species.h.
Compilation fails with "pair_reax_c.cpp:51:31: error: fix_reaxc_species.h: No such file or directory"
Best regards,
Andres

6

hello Andres,

The header file fix_reaxc_species.h seems not to be needed for building lammps.

I commented out an include statement in pair_reax_c.cpp of lammps-7Jan12 as follows:
// #include "fix_reaxc_species.h".

Then lammps-7Jan12 was successfully built.

Best regards,
chibaf