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"...ssh:/git@developer.sourcefind.cn:2222/tsoc/openmm.git" did not exist on "c3e361d2476d00628c6abbae490b66abab834cb7"
Commit 44c8ea9c authored by Peter Eastman's avatar Peter Eastman
Browse files

Merge branch 'master' of https://github.com/peastman/openmm

parents acce09a5 a6f4acb6
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Showing with 3 additions and 3 deletions
plugins/rpmd/platforms/cuda/src/CudaRpmdKernels.cpp
View file @ 44c8ea9c
...@@ -128,12 +128,12 @@ void CudaIntegrateRPMDStepKernel::initialize(const System& system, const RPMDInt ...@@ -128,12 +128,12 @@ void CudaIntegrateRPMDStepKernel::initialize(const System& system, const RPMDInt
if (copies != numCopies) { if (copies != numCopies) {
if (groupsByCopies.find(copies) == groupsByCopies.end()) { if (groupsByCopies.find(copies) == groupsByCopies.end()) {
groupsByCopies[copies] = 1<<group; groupsByCopies[copies] = 1<<group;
groupsNotContracted -= 1<<group;
if (copies > maxContractedCopies) if (copies > maxContractedCopies)
maxContractedCopies = copies; maxContractedCopies = copies;
} }
else else
groupsByCopies[copies] |= 1<<group; groupsByCopies[copies] |= 1<<group;
groupsNotContracted -= 1<<group;
} }
} }
if (maxContractedCopies > 0) { if (maxContractedCopies > 0) {
......
plugins/rpmd/platforms/opencl/src/OpenCLRpmdKernels.cpp
View file @ 44c8ea9c
...@@ -108,12 +108,12 @@ void OpenCLIntegrateRPMDStepKernel::initialize(const System& system, const RPMDI ...@@ -108,12 +108,12 @@ void OpenCLIntegrateRPMDStepKernel::initialize(const System& system, const RPMDI
if (copies != numCopies) { if (copies != numCopies) {
if (groupsByCopies.find(copies) == groupsByCopies.end()) { if (groupsByCopies.find(copies) == groupsByCopies.end()) {
groupsByCopies[copies] = 1<<group; groupsByCopies[copies] = 1<<group;
groupsNotContracted -= 1<<group;
if (copies > maxContractedCopies) if (copies > maxContractedCopies)
maxContractedCopies = copies; maxContractedCopies = copies;
} }
else else
groupsByCopies[copies] |= 1<<group; groupsByCopies[copies] |= 1<<group;
groupsNotContracted -= 1<<group;
} }
} }
if (maxContractedCopies > 0) { if (maxContractedCopies > 0) {
......
plugins/rpmd/platforms/reference/src/ReferenceRpmdKernels.cpp
View file @ 44c8ea9c
...@@ -89,7 +89,6 @@ void ReferenceIntegrateRPMDStepKernel::initialize(const System& system, const RP ...@@ -89,7 +89,6 @@ void ReferenceIntegrateRPMDStepKernel::initialize(const System& system, const RP
if (copies != numCopies) { if (copies != numCopies) {
if (groupsByCopies.find(copies) == groupsByCopies.end()) { if (groupsByCopies.find(copies) == groupsByCopies.end()) {
groupsByCopies[copies] = 1<<group; groupsByCopies[copies] = 1<<group;
groupsNotContracted -= 1<<group;
contractionFFT[copies] = NULL; contractionFFT[copies] = NULL;
fftpack_init_1d(&contractionFFT[copies], copies); fftpack_init_1d(&contractionFFT[copies], copies);
if (copies > maxContractedCopies) if (copies > maxContractedCopies)
...@@ -97,6 +96,7 @@ void ReferenceIntegrateRPMDStepKernel::initialize(const System& system, const RP ...@@ -97,6 +96,7 @@ void ReferenceIntegrateRPMDStepKernel::initialize(const System& system, const RP
} }
else else
groupsByCopies[copies] |= 1<<group; groupsByCopies[copies] |= 1<<group;
groupsNotContracted -= 1<<group;
} }
} }
......
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