Initialize OpenCL energyParameterDerivatives map

openmm · May 15, 2024 · 277c90d · 277c90d
1 parent 00b8120
commit 277c90d
Showing 1 changed file with 3 additions and 0 deletions.
diff --git a/platforms/opencl/src/OpenCLTorchKernels.cpp b/platforms/opencl/src/OpenCLTorchKernels.cpp
@@ -51,6 +51,9 @@ void OpenCLCalcTorchForceKernel::initialize(const System& system, const TorchFor
  outputsForces = force.getOutputsForces();
  for (int i = 0; i < force.getNumGlobalParameters(); i++)
  globalNames.push_back(force.getGlobalParameterName(i));
+ for (int i = 0; i < force.getNumEnergyParameterDerivatives(); i++)
+ energyParameterDerivatives.push_back(force.getEnergyParameterDerivativeName(i));
+
  int numParticles = system.getNumParticles();
 
  // Inititalize OpenCL objects.