Hi All,
We still have ioutfm=0 as default in git master for pmemd.
Is there any reason we couldn't make ioutfm=1 the default for AMBER 16? This can give some real performance benefits, especially on systems shared filesystems.
Secondary question - could we also make ntxo=2 default at the same time? (not as critical now ntwr = nstlim by default).
All the best
Ross
/\
\/
|\oss Walker
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| Associate Research Professor |
| San Diego Supercomputer Center |
| Adjunct Associate Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Fri Feb 26 2016 - 12:30:04 PST
