Problems with metadynamics of colvars

Hi,everyone!

Recently I performed metadynamics simulations with LAMMPS (16 Feb 2015-ICMS). However, there are some problems:

  1. I wanted to continue a calculation but met an error “failed to read all of the grid points from file. Possible explanations: grid parameters in the configuration (lowerBoundary, upperBoundary, width) are different from those in the file, or the file is corrupt/incomplete.” But I didn’t change any grid parameters. The following is my command:

fix 3 all colvars z415.colvars
run 100
fix 3 all colvars z415.colvars input rest.colvars.state output out2
run 100

2 The manual said in “6.2.2 Performance tuning”: The following options control the computational cost of metadynamics calculations, but do not affect results." After I turn off the “useGrids”, whose default value is on, the free energy can not be calculated.

Any advice welcome!! Thanks very much!

Best regards!

Did you check if the state file was written completely? Do you have a previous file to compare to?

Giacomo

Dear Giacomo,

Hello! Thank you very much for your reply. I have checked the state file and it is complete.

By the way, I try to use “rebinGrids”, which forces the grids to match current configuration file, and the error still exists. Should I use it? Will the initial condition of MD model influence the “lowerboundary” in metadynamics? Thank you very much.

Best wishes,

Shuai

Hello Shuai, what are the contents of the state file, i.e. how do you determine it is complete? Also, please state whether you had a previous state file that worked, or this is the first one.

Giacomo