Fix the force accumulation in the reference platform (#46)

openmm · Sep 27, 2021 · bca1b1d · bca1b1d
1 parent 76f55e7
commit bca1b1d
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/platforms/reference/src/ReferenceTorchKernels.cpp b/platforms/reference/src/ReferenceTorchKernels.cpp
@@ -86,7 +86,7 @@ double ReferenceCalcTorchForceKernel::execute(ContextImpl& context, bool include
         double* outputForces = forceTensor.data_ptr<double>();
         for (int i = 0; i < numParticles; i++)
             for (int j = 0; j < 3; j++)
-                force[i][j] = -outputForces[3*i+j];
+                force[i][j] -= outputForces[3*i+j];
     }
     return energyTensor.item<double>();
 }