colvarsRestartFrequency keyword not working properly in LAMMPS (14 Mar 2016-ICMS) windows binary

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1

Section 6.2.1 in manual for LAMMPS at colvars.github.io says for metadynamics " When Interpolating grids are enabled (default behavious) PMF is written every colvarsRestartFrequency steps to output.pmf"

So if i give colvarsRestartFrequency 100 in colvars file and run simulation for say 200,000 steps, shall i not have 2000 data points in my output.pmf file?
I only have 30 datapoints, irrespective of value of above varaiable. Am I interpreting the manual right?

Using lmp_serial in MS Windows 14 mar 2016 -ICMS binary

P.S. Also if not inconvenient I would like slight insight in my results from someone more experienced, I am just bringing two sheets of MoS2 closer from far apart in vacuum. If in metadynamics I give hillWeight too low (0.1) then sheets get stuck at some larger intersheet distance (~14 angstrom instead of ~6 angstrom) I am not sure why that happens. I would just like to know if there is some “obvious” theoretical concept I am unaware of.

2

Hello Amit, thanks for checking the manual and having tried a recent version of LAMMPS.

3

Thank you for the clarification. It worked.
I have one more doubt, manual says “If dumpFreeEnergyFile is enabled, the written PMF includes the scaling factor (T +∆T)/∆T”, But i could not see anywhere dumpFreeEnergyFile keyword dicussed. Only twice it is mentioned in manual.

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Hi Amit, the keyword dumpFreeEnergyFile is on by default, and as you can see the PMF file is being written. The keyword itself is available only for backward-compatibility with previous versions of the code, and does not need to be documented. I’ll eliminate the two references to it (sorry for the confusion).

In the manual, assume that the flag is on at all times.

Giacomo

5

OK. Thank you for clarification