Recently I performed metadynamics simulations with LAMMPS (16 Feb 2015-ICMS). However, there are some problems:
- 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
fix 3 all colvars z415.colvars input rest.colvars.state output out2
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!