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Commit 49d1dd3e authored by Peter Eastman's avatar Peter Eastman
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Fixed a test failure on certain GPUs

parent 8480944d
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Showing with 2 additions and 10 deletions
platforms/cuda/src/kernels/kSettle.cu
View file @ 49d1dd3e
...@@ -76,9 +76,9 @@ __global__ void kApplyFirstSettle_kernel() ...@@ -76,9 +76,9 @@ __global__ void kApplyFirstSettle_kernel()
float m1 = 1.0/cSim.pVelm4[atomID.y].w; float m1 = 1.0/cSim.pVelm4[atomID.y].w;
float m2 = 1.0/cSim.pVelm4[atomID.z].w; float m2 = 1.0/cSim.pVelm4[atomID.z].w;
// Subtract the average old atom position to improve numerical precision. // Translate the molecule to the origin to improve numerical precision.
float3 center = make_float3((apos0.x+apos1.x+apos2.x)/3.0f, (apos0.y+apos1.y+apos2.y)/3.0f, (apos0.z+apos1.z+apos2.z)/3.0f); float3 center = make_float3(apos0.x, apos0.y, apos0.z);
apos0.x -= center.x; apos0.x -= center.x;
apos0.y -= center.y; apos0.y -= center.y;
apos0.z -= center.z; apos0.z -= center.z;
...@@ -97,8 +97,6 @@ __global__ void kApplyFirstSettle_kernel() ...@@ -97,8 +97,6 @@ __global__ void kApplyFirstSettle_kernel()
float xc0 = apos2.x-apos0.x; float xc0 = apos2.x-apos0.x;
float yc0 = apos2.y-apos0.y; float yc0 = apos2.y-apos0.y;
float zc0 = apos2.z-apos0.z; float zc0 = apos2.z-apos0.z;
float dist1 = sqrt(xb0*xb0 + yb0*yb0 + zb0*zb0);
float dist2 = sqrt(xc0*xc0 + yc0*yc0 + zc0*zc0);
float totalMass = m0+m1+m2; float totalMass = m0+m1+m2;
float xcom = ((apos0.x+xp0.x)*m0 + (apos1.x+xp1.x)*m1 + (apos2.x+xp2.x)*m2) / totalMass; float xcom = ((apos0.x+xp0.x)*m0 + (apos1.x+xp1.x)*m1 + (apos2.x+xp2.x)*m2) / totalMass;
...@@ -142,8 +140,6 @@ __global__ void kApplyFirstSettle_kernel() ...@@ -142,8 +140,6 @@ __global__ void kApplyFirstSettle_kernel()
float yb0d = trns12*xb0 + trns22*yb0 + trns32*zb0; float yb0d = trns12*xb0 + trns22*yb0 + trns32*zb0;
float xc0d = trns11*xc0 + trns21*yc0 + trns31*zc0; float xc0d = trns11*xc0 + trns21*yc0 + trns31*zc0;
float yc0d = trns12*xc0 + trns22*yc0 + trns32*zc0; float yc0d = trns12*xc0 + trns22*yc0 + trns32*zc0;
// float xa1d = trns11*xa1 + trns21*ya1 + trns31*za1;
// float ya1d = trns12*xa1 + trns22*ya1 + trns32*za1;
float za1d = trns13*xa1 + trns23*ya1 + trns33*za1; float za1d = trns13*xa1 + trns23*ya1 + trns33*za1;
float xb1d = trns11*xb1 + trns21*yb1 + trns31*zb1; float xb1d = trns11*xb1 + trns21*yb1 + trns31*zb1;
float yb1d = trns12*xb1 + trns22*yb1 + trns32*zb1; float yb1d = trns12*xb1 + trns22*yb1 + trns32*zb1;
...@@ -259,8 +255,6 @@ __global__ void kApplySecondSettle_kernel() ...@@ -259,8 +255,6 @@ __global__ void kApplySecondSettle_kernel()
float xc0 = apos2.x-apos0.x; float xc0 = apos2.x-apos0.x;
float yc0 = apos2.y-apos0.y; float yc0 = apos2.y-apos0.y;
float zc0 = apos2.z-apos0.z; float zc0 = apos2.z-apos0.z;
float dist1 = sqrt(xb0*xb0 + yb0*yb0 + zb0*zb0);
float dist2 = sqrt(xc0*xc0 + yc0*yc0 + zc0*zc0);
float totalMass = m0+m1+m2; float totalMass = m0+m1+m2;
float xcom = ((apos0.x+xp0.x)*m0 + (apos1.x+xp1.x)*m1 + (apos2.x+xp2.x)*m2) / totalMass; float xcom = ((apos0.x+xp0.x)*m0 + (apos1.x+xp1.x)*m1 + (apos2.x+xp2.x)*m2) / totalMass;
...@@ -304,8 +298,6 @@ __global__ void kApplySecondSettle_kernel() ...@@ -304,8 +298,6 @@ __global__ void kApplySecondSettle_kernel()
float yb0d = trns12*xb0 + trns22*yb0 + trns32*zb0; float yb0d = trns12*xb0 + trns22*yb0 + trns32*zb0;
float xc0d = trns11*xc0 + trns21*yc0 + trns31*zc0; float xc0d = trns11*xc0 + trns21*yc0 + trns31*zc0;
float yc0d = trns12*xc0 + trns22*yc0 + trns32*zc0; float yc0d = trns12*xc0 + trns22*yc0 + trns32*zc0;
// float xa1d = trns11*xa1 + trns21*ya1 + trns31*za1;
// float ya1d = trns12*xa1 + trns22*ya1 + trns32*za1;
float za1d = trns13*xa1 + trns23*ya1 + trns33*za1; float za1d = trns13*xa1 + trns23*ya1 + trns33*za1;
float xb1d = trns11*xb1 + trns21*yb1 + trns31*zb1; float xb1d = trns11*xb1 + trns21*yb1 + trns31*zb1;
float yb1d = trns12*xb1 + trns22*yb1 + trns32*zb1; float yb1d = trns12*xb1 + trns22*yb1 + trns32*zb1;
......
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