I have same problem with prepare task.
input file:
echo
scratch_dir /media/science/tmp
permanent_dir /media/science/nwchem-data/
memory total 8192 mb
start diamond
title "diamond"
prepare
system diamond_em
new_top new_seq
solvate
end
task prepare
md
system diamond_em
sd 100
end
task md optimize
I try pdb-files:
1 - http://www.wellesley.edu/Chemistry/Flick/molecules/diamond.pdb
2 - http://www.bris.ac.uk/Depts/Chemistry/MOTM/diamond/diamond.pdb
3 - and ?reated in gabedit 2.3.7 3x3x3 unit cell
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