SCOPED_TRACE(
formatString("Testing force gathering on %s for PME grid size %d %d %d"
", order %d, %zu atoms",
- pmeTestHardwareContext->description().c_str(), gridSize[XX],
- gridSize[YY], gridSize[ZZ], pmeOrder, atomCount));
-
- PmeSafePointer pmeSafe =
- pmeInitWrapper(&inputRec, codePath, pmeTestHardwareContext->deviceContext(),
- pmeTestHardwareContext->deviceStream(),
- pmeTestHardwareContext->pmeGpuProgram(), box);
+ pmeTestHardwareContext->description().c_str(),
+ gridSize[XX],
+ gridSize[YY],
+ gridSize[ZZ],
+ pmeOrder,
+ atomCount));
+
+ PmeSafePointer pmeSafe = pmeInitWrapper(&inputRec,
+ codePath,
+ pmeTestHardwareContext->deviceContext(),
+ pmeTestHardwareContext->deviceStream(),
+ pmeTestHardwareContext->pmeGpuProgram(),
+ box);
std::unique_ptr<StatePropagatorDataGpu> stateGpu =
(codePath == CodePath::GPU)
? makeStatePropagatorDataGpu(*pmeSafe.get(),
pmeTestHardwareContext->deviceStream())
: nullptr;
- pmeInitAtoms(pmeSafe.get(), stateGpu.get(), codePath, inputAtomData.coordinates,
+ pmeInitAtoms(pmeSafe.get(),
+ stateGpu.get(),
+ codePath,
+ inputAtomData.coordinates,
inputAtomData.charges);
/* Setting some more inputs */
pmeSetGridLineIndices(pmeSafe.get(), codePath, inputAtomData.gridLineIndices);
for (int dimIndex = 0; dimIndex < DIM; dimIndex++)
{
- pmeSetSplineData(pmeSafe.get(), codePath, inputAtomSplineData.splineValues[dimIndex],
- PmeSplineDataType::Values, dimIndex);
- pmeSetSplineData(pmeSafe.get(), codePath, inputAtomSplineData.splineDerivatives[dimIndex],
- PmeSplineDataType::Derivatives, dimIndex);
+ pmeSetSplineData(pmeSafe.get(),
+ codePath,
+ inputAtomSplineData.splineValues[dimIndex],
+ PmeSplineDataType::Values,
+ dimIndex);
+ pmeSetSplineData(pmeSafe.get(),
+ codePath,
+ inputAtomSplineData.splineDerivatives[dimIndex],
+ PmeSplineDataType::Derivatives,
+ dimIndex);
}
/* Explicitly copying the sample forces to be able to modify them */