GitLab

Check dot product between Reference and Cuda forces 
Redid output

Created #define for LOCAL_HACK_PI to sidestep bug on Windows cuda compiler which ignores "static const float ..." variables.
In files kCalculateCDLJEwaldFastReciprocal.h, kCalculateCDLJForces.h and kCalculateLocalForces.cu.

The differences in the Ewald energies between the Reference and Cuda platforms were traced to roundoff error in the 
computation of the Vdw and Coulomb ixns for the short-range energy contribution (verified using double precision in the sum); the vdw and Coulomb terms are now accumulated separately and then added to the total energy 

In Ewald SR portion of code, the LJ contribution to dEdR was missing a factor of (inverseR*inverseR)

Lots of new optimizations in ParsedExpression.optimize().  Also optimized CUDA evaluation of expressions.

All energies existing in Preview Release 3 now run on the GPU, new Ewald energy terms still use Reference implementation

Forced computation of dot product used in computing angles to be done in double precision; acos() is very steep for angles near pi and single precison was giving disagreement w/ corresponding Gromacs values (discrepancies of the order of ~1.0)