Fixing GPU memory issue in fix_langevin_kokkos (26c8d3d9) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_langevin_kokkos.cpp

+6 −3

Original line number	Diff line number	Diff line
		@@ -177,11 +177,12 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)

		// account for bias velocity
		if(tbiasflag == BIAS){
		atomKK->sync(temperature->execution_space,temperature->datamask_read);
		temperature->compute_scalar();
		temperature->remove_bias_all(); // modifies velocities
		// if temeprature compute is kokkosized host-devcie comm won't be needed
		atomKK->modified(Host,V_MASK);
		atomKK->sync(execution_space,V_MASK);
		atomKK->modified(temperature->execution_space,temperature->datamask_modify);
		atomKK->sync(execution_space,temperature->datamask_modify);
		}

		// compute langevin force in parallel on the device
		@@ -508,8 +509,10 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		DeviceType::fence();

		if(tbiasflag == BIAS){
		atomKK->sync(temperature->execution_space,temperature->datamask_read);
		temperature->restore_bias_all(); // modifies velocities
		atomKK->modified(Host,V_MASK);
		atomKK->modified(temperature->execution_space,temperature->datamask_modify);
		atomKK->sync(execution_space,temperature->datamask_modify);
		}

		// set modify flags for the views modified in post_force functor