[gmx-users] mixed single-precision GPU and double-precision CPU calculation

Makoto Yoneya makoto-yoneya at aist.go.jp
Thu Nov 29 01:37:41 CET 2012

Dear GROMACS peoples:

I know the current gromacs-4.6 can't build with both GPU and double
precision being enable.
I'm wondering is it possible to modify mixed single-precision
(non-bonded) GPU calculation and double-precision CPU calculation?
I suppose this combination would be practically useful when we needs high
precision constraint 
calculation (with SHAKE or LINCS etc.).
If it is possible by modifying some routine, please teach me the routine to
I would like to try it.

Thank you for advance.

Makoto Yoneya, Dr.
AIST, Japan

Makoto Yoneya, Dr.

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