Hello,
I have run into an issue recently when running NWChem 6.6 on the Blue Gene/Q platform. When I try to restart a calculation that previously timed out, I receive the following error:
rtdb_seq_open: ./second.db does not exist, cannot open old
start: rtdb_open old failed 0
I can reproduce this error any time I use the restart keyword, even if the rtdb already exists. Here is a minimal working example that reproduces this error:
first/nwchem.nw:
start first
memory total 800 mb
geometry
H 0.0000 0.0000 -0.5000
H 0.0000 0.0000 0.5000
end
basis
H library "6-311G**"
end
dft
xc b3lyp
grid fine
end
title "First calculation"
task dft energy
This task completes successfully and produces the rtdb file first.db. I then copy this database, along with the .movecs file, to the same directory as second/nwchem.nw (renaming the files to second.db and second.movecs):
restart second
memory total 800 mb
task dft energy
This job fails with the above error, even though second.db exists in the working directory.
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