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tsoc
openmm
Commits
766f480f
Commit
766f480f
authored
Feb 22, 2017
by
peastman
Browse files
Fixed errors
parent
cd874b2b
Changes
3
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3 changed files
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6 additions
and
3 deletions
+6
-3
CMakeLists.txt
CMakeLists.txt
+1
-1
platforms/opencl/src/OpenCLKernels.cpp
platforms/opencl/src/OpenCLKernels.cpp
+4
-1
platforms/opencl/src/kernels/pme.cl
platforms/opencl/src/kernels/pme.cl
+1
-1
No files found.
CMakeLists.txt
View file @
766f480f
...
...
@@ -231,7 +231,7 @@ IF (NOT (ANDROID OR PNACL OR (WIN32 AND OPENMM_BUILD_STATIC_LIB)))
SET
(
SOURCE_INCLUDE_FILES
${
SOURCE_INCLUDE_FILES
}
${
incl_files
}
)
INCLUDE_DIRECTORIES
(
BEFORE
"
${
CMAKE_CURRENT_SOURCE_DIR
}
/libraries/asmjit"
)
SET
(
EXTRA_COMPILE_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
-DLEPTON_USE_JIT"
)
ENDIF
(
NOT
(
ANDROID OR PNACL
))
ENDIF
(
NOT
(
ANDROID OR PNACL
OR
(
WIN32 AND OPENMM_BUILD_STATIC_LIB
)
))
# If API wrappers are being generated, and add them to the build.
SET
(
OPENMM_BUILD_C_AND_FORTRAN_WRAPPERS ON CACHE BOOL
"Build wrappers for C and Fortran"
)
...
...
platforms/opencl/src/OpenCLKernels.cpp
View file @
766f480f
...
...
@@ -2077,7 +2077,10 @@ double OpenCLCalcNonbondedForceKernel::execute(ContextImpl& context, bool includ
else
pmeDispersionSpreadChargeKernel.setArg<cl::Buffer>(3, pmeGrid->getDeviceBuffer());
pmeDispersionSpreadChargeKernel.setArg<cl::Buffer>(4, pmeBsplineTheta->getDeviceBuffer());
pmeDispersionSpreadChargeKernel.setArg<cl::Buffer>(13, sigmaEpsilon->getDeviceBuffer());
if (deviceIsCpu || cl.getSupports64BitGlobalAtomics())
pmeDispersionSpreadChargeKernel.setArg<cl::Buffer>(13, sigmaEpsilon->getDeviceBuffer());
else
pmeDispersionSpreadChargeKernel.setArg<cl::Buffer>(5, sigmaEpsilon->getDeviceBuffer());
pmeDispersionConvolutionKernel.setArg<cl::Buffer>(0, pmeGrid2->getDeviceBuffer());
pmeDispersionConvolutionKernel.setArg<cl::Buffer>(1, pmeDispersionBsplineModuliX->getDeviceBuffer());
pmeDispersionConvolutionKernel.setArg<cl::Buffer>(2, pmeDispersionBsplineModuliY->getDeviceBuffer());
...
...
platforms/opencl/src/kernels/pme.cl
View file @
766f480f
...
...
@@ -38,7 +38,7 @@ __kernel void updateBsplines(__global const real4* restrict posq, __global real4
data[0]
=
scale*
(
-dr+1.0f
)
*data[0]
;
for
(
int
j
=
0
; j < PME_ORDER; j++) {
#
ifdef
USE_LJPME
const
float2
sigEps
=
sigmaEpsilon[
atom
]
;
const
float2
sigEps
=
sigmaEpsilon[
i
]
;
const
real
charge
=
8*sigEps.x*sigEps.x*sigEps.x*sigEps.y
;
#
else
const
real
charge
=
pos.w
;
...
...
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