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Unverified Commit f67c7b7e authored by Peter Eastman's avatar Peter Eastman Committed by GitHub
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Fixed memory error in AMOEBA PME (#4181)

parent 25f4e982
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Showing with 12 additions and 12 deletions
plugins/amoeba/platforms/common/src/kernels/multipolePme.cc
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...@@ -229,19 +229,19 @@ KERNEL void gridSpreadFixedMultipoles(GLOBAL const real4* RESTRICT posq, GLOBAL ...@@ -229,19 +229,19 @@ KERNEL void gridSpreadFixedMultipoles(GLOBAL const real4* RESTRICT posq, GLOBAL
// from global memory. // from global memory.
real w = pos.x*recipBoxVecX.x+pos.y*recipBoxVecY.x+pos.z*recipBoxVecZ.x; real w = pos.x*recipBoxVecX.x+pos.y*recipBoxVecY.x+pos.z*recipBoxVecZ.x;
real fr = GRID_SIZE_X*(w-(int)(w+0.5f)+0.5f); real fr = remainder(GRID_SIZE_X*(w-(int)(w+0.5f)+0.5f), GRID_SIZE_X);
int ifr = (int) floor(fr); int ifr = (int) floor(fr);
w = fr - ifr; w = fr - ifr;
int igrid1 = ifr-PME_ORDER+1; int igrid1 = ifr-PME_ORDER+1;
computeBSplinePoint(theta1, w, array); computeBSplinePoint(theta1, w, array);
w = pos.y*recipBoxVecY.y+pos.z*recipBoxVecZ.y; w = pos.y*recipBoxVecY.y+pos.z*recipBoxVecZ.y;
fr = GRID_SIZE_Y*(w-(int)(w+0.5f)+0.5f); fr = remainder(GRID_SIZE_Y*(w-(int)(w+0.5f)+0.5f), GRID_SIZE_Y);
ifr = (int) floor(fr); ifr = (int) floor(fr);
w = fr - ifr; w = fr - ifr;
int igrid2 = ifr-PME_ORDER+1; int igrid2 = ifr-PME_ORDER+1;
computeBSplinePoint(theta2, w, array); computeBSplinePoint(theta2, w, array);
w = pos.z*recipBoxVecZ.z; w = pos.z*recipBoxVecZ.z;
fr = GRID_SIZE_Z*(w-(int)(w+0.5f)+0.5f); fr = remainder(GRID_SIZE_Z*(w-(int)(w+0.5f)+0.5f), GRID_SIZE_Z);
ifr = (int) floor(fr); ifr = (int) floor(fr);
w = fr - ifr; w = fr - ifr;
int igrid3 = ifr-PME_ORDER+1; int igrid3 = ifr-PME_ORDER+1;
...@@ -348,19 +348,19 @@ KERNEL void gridSpreadInducedDipoles(GLOBAL const real4* RESTRICT posq, GLOBAL c ...@@ -348,19 +348,19 @@ KERNEL void gridSpreadInducedDipoles(GLOBAL const real4* RESTRICT posq, GLOBAL c
// from global memory. // from global memory.
real w = pos.x*recipBoxVecX.x+pos.y*recipBoxVecY.x+pos.z*recipBoxVecZ.x; real w = pos.x*recipBoxVecX.x+pos.y*recipBoxVecY.x+pos.z*recipBoxVecZ.x;
real fr = GRID_SIZE_X*(w-(int)(w+0.5f)+0.5f); real fr = remainder(GRID_SIZE_X*(w-(int)(w+0.5f)+0.5f), GRID_SIZE_X);
int ifr = (int) floor(fr); int ifr = (int) floor(fr);
w = fr - ifr; w = fr - ifr;
int igrid1 = ifr-PME_ORDER+1; int igrid1 = ifr-PME_ORDER+1;
computeBSplinePoint(theta1, w, array); computeBSplinePoint(theta1, w, array);
w = pos.y*recipBoxVecY.y+pos.z*recipBoxVecZ.y; w = pos.y*recipBoxVecY.y+pos.z*recipBoxVecZ.y;
fr = GRID_SIZE_Y*(w-(int)(w+0.5f)+0.5f); fr = remainder(GRID_SIZE_Y*(w-(int)(w+0.5f)+0.5f), GRID_SIZE_Y);
ifr = (int) floor(fr); ifr = (int) floor(fr);
w = fr - ifr; w = fr - ifr;
int igrid2 = ifr-PME_ORDER+1; int igrid2 = ifr-PME_ORDER+1;
computeBSplinePoint(theta2, w, array); computeBSplinePoint(theta2, w, array);
w = pos.z*recipBoxVecZ.z; w = pos.z*recipBoxVecZ.z;
fr = GRID_SIZE_Z*(w-(int)(w+0.5f)+0.5f); fr = remainder(GRID_SIZE_Z*(w-(int)(w+0.5f)+0.5f), GRID_SIZE_Z);
ifr = (int) floor(fr); ifr = (int) floor(fr);
w = fr - ifr; w = fr - ifr;
int igrid3 = ifr-PME_ORDER+1; int igrid3 = ifr-PME_ORDER+1;
...@@ -521,19 +521,19 @@ KERNEL void computeFixedPotentialFromGrid( ...@@ -521,19 +521,19 @@ KERNEL void computeFixedPotentialFromGrid(
// from global memory. // from global memory.
real w = pos.x*recipBoxVecX.x+pos.y*recipBoxVecY.x+pos.z*recipBoxVecZ.x; real w = pos.x*recipBoxVecX.x+pos.y*recipBoxVecY.x+pos.z*recipBoxVecZ.x;
real fr = GRID_SIZE_X*(w-(int)(w+0.5f)+0.5f); real fr = remainder(GRID_SIZE_X*(w-(int)(w+0.5f)+0.5f), GRID_SIZE_X);
int ifr = (int) floor(fr); int ifr = (int) floor(fr);
w = fr - ifr; w = fr - ifr;
int igrid1 = ifr-PME_ORDER+1; int igrid1 = ifr-PME_ORDER+1;
computeBSplinePoint(theta1, w, array); computeBSplinePoint(theta1, w, array);
w = pos.y*recipBoxVecY.y+pos.z*recipBoxVecZ.y; w = pos.y*recipBoxVecY.y+pos.z*recipBoxVecZ.y;
fr = GRID_SIZE_Y*(w-(int)(w+0.5f)+0.5f); fr = remainder(GRID_SIZE_Y*(w-(int)(w+0.5f)+0.5f), GRID_SIZE_Y);
ifr = (int) floor(fr); ifr = (int) floor(fr);
w = fr - ifr; w = fr - ifr;
int igrid2 = ifr-PME_ORDER+1; int igrid2 = ifr-PME_ORDER+1;
computeBSplinePoint(theta2, w, array); computeBSplinePoint(theta2, w, array);
w = pos.z*recipBoxVecZ.z; w = pos.z*recipBoxVecZ.z;
fr = GRID_SIZE_Z*(w-(int)(w+0.5f)+0.5f); fr = remainder(GRID_SIZE_Z*(w-(int)(w+0.5f)+0.5f), GRID_SIZE_Z);
ifr = (int) floor(fr); ifr = (int) floor(fr);
w = fr - ifr; w = fr - ifr;
int igrid3 = ifr-PME_ORDER+1; int igrid3 = ifr-PME_ORDER+1;
...@@ -692,19 +692,19 @@ KERNEL void computeInducedPotentialFromGrid( ...@@ -692,19 +692,19 @@ KERNEL void computeInducedPotentialFromGrid(
// from global memory. // from global memory.
real w = pos.x*recipBoxVecX.x+pos.y*recipBoxVecY.x+pos.z*recipBoxVecZ.x; real w = pos.x*recipBoxVecX.x+pos.y*recipBoxVecY.x+pos.z*recipBoxVecZ.x;
real fr = GRID_SIZE_X*(w-(int)(w+0.5f)+0.5f); real fr = remainder(GRID_SIZE_X*(w-(int)(w+0.5f)+0.5f), GRID_SIZE_X);
int ifr = (int) floor(fr); int ifr = (int) floor(fr);
w = fr - ifr; w = fr - ifr;
int igrid1 = ifr-PME_ORDER+1; int igrid1 = ifr-PME_ORDER+1;
computeBSplinePoint(theta1, w, array); computeBSplinePoint(theta1, w, array);
w = pos.y*recipBoxVecY.y+pos.z*recipBoxVecZ.y; w = pos.y*recipBoxVecY.y+pos.z*recipBoxVecZ.y;
fr = GRID_SIZE_Y*(w-(int)(w+0.5f)+0.5f); fr = remainder(GRID_SIZE_Y*(w-(int)(w+0.5f)+0.5f), GRID_SIZE_Y);
ifr = (int) floor(fr); ifr = (int) floor(fr);
w = fr - ifr; w = fr - ifr;
int igrid2 = ifr-PME_ORDER+1; int igrid2 = ifr-PME_ORDER+1;
computeBSplinePoint(theta2, w, array); computeBSplinePoint(theta2, w, array);
w = pos.z*recipBoxVecZ.z; w = pos.z*recipBoxVecZ.z;
fr = GRID_SIZE_Z*(w-(int)(w+0.5f)+0.5f); fr = remainder(GRID_SIZE_Z*(w-(int)(w+0.5f)+0.5f), GRID_SIZE_Z);
ifr = (int) floor(fr); ifr = (int) floor(fr);
w = fr - ifr; w = fr - ifr;
int igrid3 = ifr-PME_ORDER+1; int igrid3 = ifr-PME_ORDER+1;
......
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