[lammps-users] Dumping to a file the minimum Free energy after a "minimize" run

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1

Hi,

Can anyone help me dump the final free energy value to a file of a system
after a "minimize" run has completed.

I want to run many configurations because i foresee the minimizer in
lammps only give the local minimum. So after each minimization, I want the
final free energy appended to a specific file. I believe the dump command
overwrites the file. Can I remedy this?

My loop would be like this in a bash script:

1. Create config file
2. run lammps dynamics
3. run lammps minimization
   if minimization is successful then dump final free energy to file
   else goto 1
4. if number of config > nConfig then exit
   else goto 1

Thanks

Jan-Michael

2

You can put looping commands in a LAMMPS input script
(see doc page for the next command). The commands can
then have variable names (like for the dump file) that change
on each iteration of a loop.

Steve