Skip to content

GitLab

Unverified Commit e854f8f3 authored by Peter Eastman's avatar Peter Eastman Committed by GitHub
Browse files

Fixed error in barostat (#4364)

parent 0e9ef3f8
Hide whitespace changes
Inline Side-by-side
Showing with 4 additions and 1 deletion
platforms/common/include/openmm/common/CommonKernels.h
View file @ e854f8f3
...@@ -1693,7 +1693,7 @@ private: ...@@ -1693,7 +1693,7 @@ private:
ComputeContext& cc; ComputeContext& cc;
bool hasInitializedKernels, rigidMolecules, atomsWereReordered; bool hasInitializedKernels, rigidMolecules, atomsWereReordered;
int numMolecules; int numMolecules;
ComputeArray savedPositions, savedFloatForces, savedLongForces; ComputeArray savedPositions, savedFloatForces, savedLongForces, savedVelocities;
ComputeArray moleculeAtoms; ComputeArray moleculeAtoms;
ComputeArray moleculeStartIndex; ComputeArray moleculeStartIndex;
ComputeKernel kernel; ComputeKernel kernel;
......
platforms/common/src/CommonKernels.cpp
View file @ e854f8f3
...@@ -8034,6 +8034,7 @@ void CommonApplyMonteCarloBarostatKernel::initialize(const System& system, const ...@@ -8034,6 +8034,7 @@ void CommonApplyMonteCarloBarostatKernel::initialize(const System& system, const
this->rigidMolecules = rigidMolecules; this->rigidMolecules = rigidMolecules;
ContextSelector selector(cc); ContextSelector selector(cc);
savedPositions.initialize(cc, cc.getPaddedNumAtoms(), cc.getUseDoublePrecision() ? sizeof(mm_double4) : sizeof(mm_float4), "savedPositions"); savedPositions.initialize(cc, cc.getPaddedNumAtoms(), cc.getUseDoublePrecision() ? sizeof(mm_double4) : sizeof(mm_float4), "savedPositions");
savedVelocities.initialize(cc, cc.getPaddedNumAtoms(), cc.getUseDoublePrecision() || cc.getUseMixedPrecision() ? sizeof(mm_double4) : sizeof(mm_float4), "savedVelocities");
savedLongForces.initialize<long long>(cc, cc.getPaddedNumAtoms()*3, "savedLongForces"); savedLongForces.initialize<long long>(cc, cc.getPaddedNumAtoms()*3, "savedLongForces");
try { try {
cc.getFloatForceBuffer(); // This will throw an exception on the CUDA platform. cc.getFloatForceBuffer(); // This will throw an exception on the CUDA platform.
...@@ -8049,6 +8050,7 @@ void CommonApplyMonteCarloBarostatKernel::initialize(const System& system, const ...@@ -8049,6 +8050,7 @@ void CommonApplyMonteCarloBarostatKernel::initialize(const System& system, const
void CommonApplyMonteCarloBarostatKernel::saveCoordinates(ContextImpl& context) { void CommonApplyMonteCarloBarostatKernel::saveCoordinates(ContextImpl& context) {
ContextSelector selector(cc); ContextSelector selector(cc);
cc.getPosq().copyTo(savedPositions); cc.getPosq().copyTo(savedPositions);
cc.getVelm().copyTo(savedVelocities);
cc.getLongForceBuffer().copyTo(savedLongForces); cc.getLongForceBuffer().copyTo(savedLongForces);
if (savedFloatForces.isInitialized()) if (savedFloatForces.isInitialized())
cc.getFloatForceBuffer().copyTo(savedFloatForces); cc.getFloatForceBuffer().copyTo(savedFloatForces);
...@@ -8112,6 +8114,7 @@ void CommonApplyMonteCarloBarostatKernel::scaleCoordinates(ContextImpl& context, ...@@ -8112,6 +8114,7 @@ void CommonApplyMonteCarloBarostatKernel::scaleCoordinates(ContextImpl& context,
void CommonApplyMonteCarloBarostatKernel::restoreCoordinates(ContextImpl& context) { void CommonApplyMonteCarloBarostatKernel::restoreCoordinates(ContextImpl& context) {
ContextSelector selector(cc); ContextSelector selector(cc);
savedPositions.copyTo(cc.getPosq()); savedPositions.copyTo(cc.getPosq());
savedVelocities.copyTo(cc.getVelm());
savedLongForces.copyTo(cc.getLongForceBuffer()); savedLongForces.copyTo(cc.getLongForceBuffer());
cc.setPosCellOffsets(lastPosCellOffsets); cc.setPosCellOffsets(lastPosCellOffsets);
if (savedFloatForces.isInitialized()) if (savedFloatForces.isInitialized())
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment