[gmx-developers] GMX_FLOAT_EPS changed between 4.6 and 5.0

David van der Spoel spoel at xray.bmc.uu.se
Sat Sep 12 22:15:41 CEST 2015


I'm having issues getting a patch to behave in Jenkins, but now it turns 
out that it may be due to the definition of GMX_FLOAT_EPS
in 4.6 we have
types/simple.h:#define GMX_FLOAT_EPS    5.96046448E-08
 From 5.0 we have
simple.h:#define GMX_FLOAT_EPS    1.19209290e-07F
(twice as big?)

This has an impact on the table spacing for the PME corrections. The 
table spacing now is sqrt 2 less.

Since all tests until work there may be other issues too (in particular 
in my code obviously), but suggestions are welcome.

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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