print warning about minimization energy with fix box/relax

This commit is contained in:
Axel Kohlmeyer
2017-05-03 15:33:22 -04:00
parent 8f9cb3590a
commit 7f49ee8fd7
3 changed files with 20 additions and 1 deletions

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@ -123,6 +123,12 @@ Minimization requires that neigh_modify settings be delay = 0, every =
changed them and will restore them to their original values after the
minimization.
W: Energy due to X extra global DOFs will be included in minimizer energies
When using fixes like box/relax, the potential energy used by the minimizer
is augmented by an additional energy provided by the fix. Thus the printed
converged energy may be different from the total potential energy.
E: Minimization could not find thermo_pe compute
This compute is created by the thermo command. It must have been