Made two changes: (6f33ce9d) · Commits · 郑智淋 / lammps

src/compute_pressure.cpp

+54 −0

Original line number	Diff line number	Diff line
		@@ -261,6 +261,60 @@ void ComputePressure::compute_vector()
		}
		}

		/* ----------------------------------------------------------------------
		compute pressure tensor
		assume KE tensor has already been computed
		------------------------------------------------------------------------- */

		void ComputePressure::compute_vector_ke_scalar()
		{
		invoked_vector = update->ntimestep;
		if (update->vflag_global != invoked_vector)
		error->all(FLERR,"Virial was not tallied on needed timestep");

		if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag)
		error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for "
		"tensor components with kspace_style msm");

		// invoke temperature if it hasn't been already

		double t;
		if (keflag) {
		if (temperature->invoked_scalar != update->ntimestep)
		t = temperature->compute_scalar();
		else t = temperature->scalar;
		}

		if (dimension == 3) {
		inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd);
		virial_compute(6,3);
		if (keflag) {
		double kescalar = temperature->dof * boltz * t / 3.0;
		for (int i = 0; i < 3; i++)
		vector[i] = (kescalar + virial[i]) * inv_volume * nktv2p;
		for (int i = 3; i < 6; i++)
		vector[i] = virial[i] * inv_volume * nktv2p;
		} else
		for (int i = 0; i < 6; i++)
		vector[i] = virial[i] * inv_volume * nktv2p;
		} else {
		inv_volume = 1.0 / (domain->xprd * domain->yprd);
		virial_compute(4,2);
		if (keflag) {
		double kescalar = temperature->dof * boltz * t / 2.0;
		vector[0] = (kescalar + virial[0]) * inv_volume * nktv2p;
		vector[1] = (kescalar + virial[1]) * inv_volume * nktv2p;
		vector[3] = virial[3] * inv_volume * nktv2p;
		vector[2] = vector[4] = vector[5] = 0.0;
		} else {
		vector[0] = virial[0] * inv_volume * nktv2p;
		vector[1] = virial[1] * inv_volume * nktv2p;
		vector[3] = virial[3] * inv_volume * nktv2p;
		vector[2] = vector[4] = vector[5] = 0.0;
		}
		}
		}

		/* ---------------------------------------------------------------------- */

		void ComputePressure::virial_compute(int n, int ndiag)

src/compute_pressure.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -31,6 +31,7 @@ class ComputePressure : public Compute {
		virtual void init();
		virtual double compute_scalar();
		virtual void compute_vector();
		void compute_vector_ke_scalar();
		void reset_extra_compute_fix(const char *);

		protected:

src/fix_nh.cpp

+14 −5

Original line number	Diff line number	Diff line
		@@ -29,6 +29,7 @@
		#include "modify.h"
		#include "fix_deform.h"
		#include "compute.h"
		#include "compute_pressure.h"
		#include "kspace.h"
		#include "update.h"
		#include "respa.h"
		@@ -777,7 +778,7 @@ void FixNH::setup(int /vflag/)

		if (pstat_flag) {
		if (pstyle == ISO) pressure->compute_scalar();
		else pressure->compute_vector();
		else ((ComputePressure *)pressure)->compute_vector_ke_scalar();
		couple();
		pressure->addstep(update->ntimestep+1);
		}
		@@ -850,7 +851,7 @@ void FixNH::initial_integrate(int /vflag/)
		pressure->compute_scalar();
		} else {
		temperature->compute_vector();
		pressure->compute_vector();
		((ComputePressure *)pressure)->compute_vector_ke_scalar();
		}
		couple();
		pressure->addstep(update->ntimestep+1);
		@@ -904,9 +905,16 @@ 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();
		((ComputePressure *)pressure)->compute_vector_ke_scalar();
		}
		couple();
		pressure->addstep(update->ntimestep+1);
		}
		@@ -957,7 +965,7 @@ void FixNH::initial_integrate_respa(int /vflag/, int ilevel, int /iloop/)
		pressure->compute_scalar();
		} else {
		temperature->compute_vector();
		pressure->compute_vector();
		((ComputePressure *)pressure)->compute_vector_ke_scalar();
		}
		couple();
		pressure->addstep(update->ntimestep+1);
		@@ -1871,7 +1879,8 @@ 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;

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