Merge pull request #1692 from peastman/mergedsteps

Fixed bug merging steps in CustomIntegrator

Merge pull request #1692 from peastman/mergedsteps
Fixed bug merging steps in CustomIntegrator
1e5b258c · peastman · GitHub · 88b0a3e9 · 74dba059 · 1e5b258c
Commit 1e5b258c authored Dec 16, 2016 by peastman Committed by GitHub Dec 16, 2016
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platforms/cuda/src/CudaKernels.cpp platforms/cuda/src/CudaKernels.cpp +1 -1

platforms/opencl/src/OpenCLKernels.cpp platforms/opencl/src/OpenCLKernels.cpp +1 -1

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--- a/platforms/cuda/src/CudaKernels.cpp
+++ b/platforms/cuda/src/CudaKernels.cpp
@@ -7098,7 +7098,7 @@ void CudaIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context,
        // Identify steps that can be merged into a single kernel.
        for (int step = 1; step < numSteps; step++) {
-            if ((needsForces[step] || needsEnergy[step]) && (invalidatesForces[step-1] || forceGroupFlags[step] != forceGroupFlags[step-1]))
+            if (invalidatesForces[step-1] || forceGroupFlags[step] != forceGroupFlags[step-1])
                continue;
            if (stepType[step-1] == CustomIntegrator::ComputePerDof && stepType[step] == CustomIntegrator::ComputePerDof)
                merged[step] = true;

--- a/platforms/opencl/src/OpenCLKernels.cpp
+++ b/platforms/opencl/src/OpenCLKernels.cpp
@@ -7387,7 +7387,7 @@ void OpenCLIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context
        // Identify steps that can be merged into a single kernel.
        for (int step = 1; step < numSteps; step++) {
-            if ((needsForces[step] || needsEnergy[step]) && (invalidatesForces[step-1] || forceGroupFlags[step] != forceGroupFlags[step-1]))
+            if (invalidatesForces[step-1] || forceGroupFlags[step] != forceGroupFlags[step-1])
                continue;
            if (stepType[step-1] == CustomIntegrator::ComputePerDof && stepType[step] == CustomIntegrator::ComputePerDof)
                merged[step] = true;