Merge pull request #1259 from athomps/npt-econs-varv (dd668860) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_nh_kokkos.cpp

+4 −1

Original line number	Diff line number	Diff line
		@@ -269,7 +269,10 @@ void FixNHKokkos<DeviceType>::final_integrate()
		//atomKK->sync(pressure->execution_space,pressure->datamask_read);
		//atomKK->modified(pressure->execution_space,pressure->datamask_modify);
		if (pstyle == ISO) pressure->compute_scalar();
		else pressure->compute_vector();
		else {
		temperature->compute_vector();
		pressure->compute_vector();
		}
		couple();
		pressure->addstep(update->ntimestep+1);
		}

+10 −2

Original line number	Diff line number	Diff line
		@@ -904,9 +904,16 @@ void FixNH::final_integrate()
		t_current = temperature->compute_scalar();
		tdof = temperature->dof;

		// need to recompute pressure to account for change in KE
		// t_current is up-to-date, but compute_temperature is not
		// compute appropriately coupled elements of mvv_current

		if (pstat_flag) {
		if (pstyle == ISO) pressure->compute_scalar();
		else pressure->compute_vector();
		else {
		temperature->compute_vector();
		pressure->compute_vector();
		}
		couple();
		pressure->addstep(update->ntimestep+1);
		}
		@@ -1871,7 +1878,8 @@ void FixNH::nhc_press_integrate()
		}
		}

		lkt_press = pdof * kt;
		if (pstyle == ISO) lkt_press = kt;
		else lkt_press = pdof * kt;
		etap_dotdot[0] = (kecurrent - lkt_press)/etap_mass[0];

		double ncfac = 1.0/nc_pchain;