Output

The amount of information printed can be controlled through the keywords GRADIENTS, VECTORS, EFSTEPS, VALUES, SUMMARY, and DEBUG as described in §3. Some useful aliases to interrogate output files are:


alias energy $ '$grep $ ''$Energy for last$ ''$ output!$ \star$$ '$
alias unscaled $ '$grep unscaled output!$ \star$$ '$
alias RMS $ '$grep RMS output!$ \star$$ '$
alias pgroup $ '$grep group output!$ \star$$ '$
alias negative $ '$grep negative output!$ \star$$ '$



David Wales 2017-11-22