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Commit 06fa0896 authored by peastman's avatar peastman
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Fixed compilation errors on Linux

parent efee2f86
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Showing with 9 additions and 8 deletions
plugins/cpupme/CMakeLists.txt
View file @ 06fa0896
......@@ -71,7 +71,7 @@ FOREACH(subdir ${OPENMM_SOURCE_SUBDIRS})
ENDFOREACH(subdir)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/src)
SET_SOURCE_FILES_PROPERTIES(${SOURCE_FILES} PROPERTIES COMPILE_FLAGS "-msse4.1")
# Include FFTW related files.
......
plugins/cpupme/src/CpuPmeKernels.cpp
View file @ 06fa0896
......@@ -35,6 +35,7 @@
#include "CpuPmeKernels.h"
#include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
#include <cmath>
#include <cstring>
#include <smmintrin.h>
using namespace OpenMM;
......@@ -114,7 +115,7 @@ static void spreadCharge(int start, int end, float* posq, float* grid, int gridx
__m128 boxSize = _mm_set_ps(0, (float) periodicBoxSize[2], (float) periodicBoxSize[1], (float) periodicBoxSize[0]);
__m128 invBoxSize = _mm_set_ps(0, (float) (1/periodicBoxSize[2]), (float) (1/periodicBoxSize[1]), (float) (1/periodicBoxSize[0]));
__m128 gridSize = _mm_set_ps(0, gridz, gridy, gridx);
__m128 gridSizeInt = _mm_set_epi32(0, gridz, gridy, gridx);
__m128i gridSizeInt = _mm_set_epi32(0, gridz, gridy, gridx);
__m128 one = _mm_set1_ps(1);
__m128 scale = _mm_set1_ps(1.0f/(PME_ORDER-1));
const float epsilonFactor = sqrt(ONE_4PI_EPS0);
......@@ -125,9 +126,9 @@ static void spreadCharge(int start, int end, float* posq, float* grid, int gridx
__m128 pos = _mm_load_ps(&posq[4*i]);
__m128 posInBox = _mm_sub_ps(pos, _mm_mul_ps(boxSize, _mm_floor_ps(_mm_mul_ps(pos, invBoxSize))));
__m128 t = _mm_mul_ps(_mm_mul_ps(posInBox, invBoxSize), gridSize);
__m128 ti = _mm_cvttps_epi32(t);
__m128i ti = _mm_cvttps_epi32(t);
__m128 dr = _mm_sub_ps(t, _mm_cvtepi32_ps(ti));
__m128 gridIndex = _mm_sub_epi32(ti, _mm_and_si128(gridSizeInt, _mm_cmpeq_epi32(ti, gridSizeInt)));
__m128i gridIndex = _mm_sub_epi32(ti, _mm_and_si128(gridSizeInt, _mm_cmpeq_epi32(ti, gridSizeInt)));
// Compute the B-spline coefficients.
......@@ -153,7 +154,7 @@ static void spreadCharge(int start, int end, float* posq, float* grid, int gridx
int gridIndexY = _mm_extract_epi32(gridIndex, 1);
int gridIndexZ = _mm_extract_epi32(gridIndex, 2);
float charge = epsilonFactor*posq[4*i+3];
__m128 zdata0to3 = _mm_set_epi32(_mm_extract_ps(data[3], 2), _mm_extract_ps(data[2], 2), _mm_extract_ps(data[1], 2), _mm_extract_ps(data[0], 2));
__m128 zdata0to3 = _mm_set_ps(extractFloat(data[3], 2), extractFloat(data[2], 2), extractFloat(data[1], 2), extractFloat(data[0], 2));
float zdata4 = extractFloat(data[4], 2);
for (int ix = 0; ix < PME_ORDER; ix++) {
int xbase = gridIndexX+ix;
......@@ -281,7 +282,7 @@ static void interpolateForces(int start, int end, float* posq, float* force, flo
__m128 boxSize = _mm_set_ps(0, (float) periodicBoxSize[2], (float) periodicBoxSize[1], (float) periodicBoxSize[0]);
__m128 invBoxSize = _mm_set_ps(0, (float) (1/periodicBoxSize[2]), (float) (1/periodicBoxSize[1]), (float) (1/periodicBoxSize[0]));
__m128 gridSize = _mm_set_ps(0, gridz, gridy, gridx);
__m128 gridSizeInt = _mm_set_epi32(0, gridz, gridy, gridx);
__m128i gridSizeInt = _mm_set_epi32(0, gridz, gridy, gridx);
__m128 one = _mm_set1_ps(1);
__m128 scale = _mm_set1_ps(1.0f/(PME_ORDER-1));
const float epsilonFactor = sqrt(ONE_4PI_EPS0);
......@@ -291,9 +292,9 @@ static void interpolateForces(int start, int end, float* posq, float* force, flo
__m128 pos = _mm_load_ps(&posq[4*i]);
__m128 posInBox = _mm_sub_ps(pos, _mm_mul_ps(boxSize, _mm_floor_ps(_mm_mul_ps(pos, invBoxSize))));
__m128 t = _mm_mul_ps(_mm_mul_ps(posInBox, invBoxSize), gridSize);
__m128 ti = _mm_cvttps_epi32(t);
__m128i ti = _mm_cvttps_epi32(t);
__m128 dr = _mm_sub_ps(t, _mm_cvtepi32_ps(ti));
__m128 gridIndex = _mm_sub_epi32(ti, _mm_and_si128(gridSizeInt, _mm_cmpeq_epi32(ti, gridSizeInt)));
__m128i gridIndex = _mm_sub_epi32(ti, _mm_and_si128(gridSizeInt, _mm_cmpeq_epi32(ti, gridSizeInt)));
// Compute the B-spline coefficients.
......
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