Changed PME interpolation order to 5

014f3406 · Peter Eastman · 79c04efa · 014f3406 · 014f3406
Commit 014f3406 authored Oct 23, 2009 by Peter Eastman
Showing with 2 additions and 2 deletions

platforms/cuda/src/kernels/cudatypes.h platforms/cuda/src/kernels/cudatypes.h +1 -1

platforms/reference/src/SimTKReference/ReferenceLJCoulombIxn.cpp ...ms/reference/src/SimTKReference/ReferenceLJCoulombIxn.cpp +1 -1

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--- a/platforms/cuda/src/kernels/cudatypes.h
+++ b/platforms/cuda/src/kernels/cudatypes.h
@@ -237,7 +237,7 @@ static const unsigned int MAX_TABULATED_FUNCTIONS = 4;

 static const float PI = 3.14159265358979323846f;

-static const int PME_ORDER = 4;
+static const int PME_ORDER = 5;

 enum CudaNonbondedMethod
 {

--- a/platforms/reference/src/SimTKReference/ReferenceLJCoulombIxn.cpp
+++ b/platforms/reference/src/SimTKReference/ReferenceLJCoulombIxn.cpp
@@ -279,7 +279,7 @@ int ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, RealOpenMM** at
 	pme_t          pmedata; /* abstract handle for PME data */
 	RealOpenMM virial[3][3];

-	pme_init(&pmedata,alphaEwald,numberOfAtoms,meshDim,4,1);
+	pme_init(&pmedata,alphaEwald,numberOfAtoms,meshDim,5,1);

 	pme_exec(pmedata,atomCoordinates,forces,atomParameters,periodicBoxSize,&recipEnergy,virial);