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tsoc
openmm
Commits
6a38039f
"examples/python-examples/simulateTinker.py" did not exist on "a4f8921d2dec5e1f503284ce7f5edbf6152a8f43"
Commit
6a38039f
authored
Sep 04, 2014
by
peastman
Browse files
Fixed errors compiling kernels in double precision mode
parent
9f77efc2
Changes
2
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2 changed files
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4 additions
and
4 deletions
+4
-4
platforms/opencl/src/OpenCLKernels.cpp
platforms/opencl/src/OpenCLKernels.cpp
+1
-1
platforms/opencl/src/kernels/customManyParticle.cl
platforms/opencl/src/kernels/customManyParticle.cl
+3
-3
No files found.
platforms/opencl/src/OpenCLKernels.cpp
View file @
6a38039f
...
@@ -4891,7 +4891,7 @@ void OpenCLCalcCustomManyParticleForceKernel::initialize(const System& system, c
...
@@ -4891,7 +4891,7 @@ void OpenCLCalcCustomManyParticleForceKernel::initialize(const System& system, c
string deltaName2 = atomNames[atoms[1]]+atomNames[atoms[2]];
string deltaName2 = atomNames[atoms[1]]+atomNames[atoms[2]];
compute<<"{\n";
compute<<"{\n";
compute<<"real4 crossProd = cross(delta"<<deltaName2<<", delta"<<deltaName1<<");\n";
compute<<"real4 crossProd = cross(delta"<<deltaName2<<", delta"<<deltaName1<<");\n";
compute
<<
"real lengthCross = max(SQRT(dot(crossProd, crossProd)), 1e-6f);
\n
"
;
compute<<"real lengthCross = max(SQRT(dot(crossProd, crossProd)),
(real)
1e-6f);\n";
compute<<"real4 deltaCross0 = -cross(delta"<<deltaName1<<", crossProd)*dEdAngle"<<cl.intToString(index)<<"/(delta"<<deltaName1<<".w*lengthCross);\n";
compute<<"real4 deltaCross0 = -cross(delta"<<deltaName1<<", crossProd)*dEdAngle"<<cl.intToString(index)<<"/(delta"<<deltaName1<<".w*lengthCross);\n";
compute<<"real4 deltaCross2 = cross(delta"<<deltaName2<<", crossProd)*dEdAngle"<<cl.intToString(index)<<"/(delta"<<deltaName2<<".w*lengthCross);\n";
compute<<"real4 deltaCross2 = cross(delta"<<deltaName2<<", crossProd)*dEdAngle"<<cl.intToString(index)<<"/(delta"<<deltaName2<<".w*lengthCross);\n";
compute<<"real4 deltaCross1 = -(deltaCross0+deltaCross2);\n";
compute<<"real4 deltaCross1 = -(deltaCross0+deltaCross2);\n";
...
...
platforms/opencl/src/kernels/customManyParticle.cl
View file @
6a38039f
...
@@ -216,9 +216,9 @@ __kernel void findNeighbors(real4 periodicBoxSize, real4 invPeriodicBoxSize, __g
...
@@ -216,9 +216,9 @@ __kernel void findNeighbors(real4 periodicBoxSize, real4 invPeriodicBoxSize, __g
blockDelta.y
-=
floor
(
blockDelta.y*invPeriodicBoxSize.y+0.5f
)
*periodicBoxSize.y
;
blockDelta.y
-=
floor
(
blockDelta.y*invPeriodicBoxSize.y+0.5f
)
*periodicBoxSize.y
;
blockDelta.z
-=
floor
(
blockDelta.z*invPeriodicBoxSize.z+0.5f
)
*periodicBoxSize.z
;
blockDelta.z
-=
floor
(
blockDelta.z*invPeriodicBoxSize.z+0.5f
)
*periodicBoxSize.z
;
#
endif
#
endif
blockDelta.x
=
max
(
0.0f
,
fabs
(
blockDelta.x
)
-blockSize1.x-blockSize2.x
)
;
blockDelta.x
=
max
(
(
real
)
0
,
fabs
(
blockDelta.x
)
-blockSize1.x-blockSize2.x
)
;
blockDelta.y
=
max
(
0.0f
,
fabs
(
blockDelta.y
)
-blockSize1.y-blockSize2.y
)
;
blockDelta.y
=
max
(
(
real
)
0
,
fabs
(
blockDelta.y
)
-blockSize1.y-blockSize2.y
)
;
blockDelta.z
=
max
(
0.0f
,
fabs
(
blockDelta.z
)
-blockSize1.z-blockSize2.z
)
;
blockDelta.z
=
max
(
(
real
)
0
,
fabs
(
blockDelta.z
)
-blockSize1.z-blockSize2.z
)
;
includeBlock2
&=
(
blockDelta.x*blockDelta.x+blockDelta.y*blockDelta.y+blockDelta.z*blockDelta.z
<
CUTOFF_SQUARED
)
;
includeBlock2
&=
(
blockDelta.x*blockDelta.x+blockDelta.y*blockDelta.y+blockDelta.z*blockDelta.z
<
CUTOFF_SQUARED
)
;
}
}
...
...
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