From NWChem
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| 4:43:56 AM PDT - Wed, Aug 28th 2013 |
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HI all,
I ran the DFT optimization, it came out of convergence failure.
So i want to restart it, but instead of start, i change it to restart.. but its not working. ( its starting from scrath again)
how do we restart the task
Thanks
Karteek
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 7
Posts 1336
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| 9:30:38 AM PDT - Wed, Aug 28th 2013 |
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Karteek,
The restart input file should just contains three line:
memory, restart and task. For example
memory 550 mb
restart h2o
task dft optimize
If you simply change start to restart in a complete input file,
all the steps will be processed again.
http://www.nwchem-sw.org/index.php/Release62:Top-level#START_.2F_RESTART
Cheers, Edo
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