auto integrator = std::make_unique<LeapFrogGpu>(deviceContext, deviceStream);
- integrator->set(testData->numAtoms_, testData->inverseMasses_.data(),
- testData->numTCoupleGroups_, testData->mdAtoms_.cTC);
+ integrator->set(testData->numAtoms_,
+ testData->inverseMasses_.data(),
+ testData->numTCoupleGroups_,
+ testData->mdAtoms_.cTC);
bool doTempCouple = testData->numTCoupleGroups_ > 0;
for (int step = 0; step < numSteps; step++)
bool doPressureCouple = testData->doPressureCouple_
&& do_per_step(step + testData->inputRecord_.nstpcouple - 1,
testData->inputRecord_.nstpcouple);
- integrator->integrate(d_x, d_xp, d_v, d_f, testData->timestep_, doTempCouple,
- testData->kineticEnergyData_.tcstat, doPressureCouple,
- testData->dtPressureCouple_, testData->velocityScalingMatrix_);
+ integrator->integrate(d_x,
+ d_xp,
+ d_v,
+ d_f,
+ testData->timestep_,
+ doTempCouple,
+ testData->kineticEnergyData_.tcstat,
+ doPressureCouple,
+ testData->dtPressureCouple_,
+ testData->velocityScalingMatrix_);
}
copyFromDeviceBuffer(h_xp, &d_x, 0, numAtoms, deviceStream, GpuApiCallBehavior::Sync, nullptr);