velocity_verlet_npt.cpp File Reference

#include "config/config.hpp"
#include "velocity_verlet_npt.hpp"
#include "BoxGeometry.hpp"
#include "Particle.hpp"
#include "ParticleRange.hpp"
#include "cell_system/CellStructure.hpp"
#include "communication.hpp"
#include "errorhandling.hpp"
#include "npt.hpp"
#include "system/System.hpp"
#include "thermostat.hpp"
#include "thermostats/npt_inline.hpp"
#include <utils/Vector.hpp>
#include <utils/math/sqr.hpp>
#include <boost/mpi/collectives.hpp>
#include <cmath>
#include <functional>

Include dependency graph for velocity_verlet_npt.cpp:

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Functions
static void	velocity_verlet_npt_propagate_vel_final (NptIsoParameters const &nptiso, InstantaneousPressure &npt_inst_pressure, ParticleRangeNPT const &particles, double time_step)
	Propagate the particle's velocity.
static void	velocity_verlet_npt_finalize_p_inst (NptIsoParameters &nptiso, InstantaneousPressure &npt_inst_pressure, double time_step)
	Scale and communicate instantaneous NpT pressure and propagate the conjugate momentum for volume.
static void	velocity_verlet_npt_propagate_pos (ParticleRangeNPT const &particles, IsotropicNptThermostat const &npt_iso, double time_step, System::System &system)
static void	velocity_verlet_npt_propagate_vel (ParticleRangeNPT const &particles, double time_step)
	Propagate the particle's velocity.
void	velocity_verlet_npt_step_1 (ParticleRangeNPT const &particles, IsotropicNptThermostat const &npt_iso, double time_step, System::System &system)
	Special propagator for NpT isotropic.
void	velocity_verlet_npt_step_2 (ParticleRangeNPT const &particles, double time_step, System::System &system)
	Final integration step of the Velocity Verlet+NpT integrator.

Function Documentation

velocity_verlet_npt_finalize_p_inst()

static void velocity_verlet_npt_finalize_p_inst ( NptIsoParameters &  nptiso, InstantaneousPressure &  npt_inst_pressure, double  time_step  )

static

Scale and communicate instantaneous NpT pressure and propagate the conjugate momentum for volume.

$p_{\epsilon}(t+dt) = p_{\epsilon}(t) + (P_{\text{inst}} - P_{\text{ext}})*0.5*dt$

Definition at line 72 of file velocity_verlet_npt.cpp.

References comm_cart, NptIsoParameters::dimension, NptIsoParameters::geometry, NptIsoParameters::nptgeom_dir, NptIsoParameters::p_epsilon, NptIsoParameters::p_ext, InstantaneousPressure::p_inst, InstantaneousPressure::p_vel, InstantaneousPressure::p_vir, this_node, and NptIsoParameters::volume.

Referenced by velocity_verlet_npt_propagate_pos(), and velocity_verlet_npt_step_2().

velocity_verlet_npt_propagate_pos()

static void velocity_verlet_npt_propagate_pos ( ParticleRangeNPT const &  particles, IsotropicNptThermostat const &  npt_iso, double  time_step, System::System &  system  )

static

Definition at line 98 of file velocity_verlet_npt.cpp.

References System::System::box_geo, System::System::cell_structure, comm_cart, System::System::npt_inst_pressure, NptIsoParameters::nptgeom_dir, System::System::nptiso, System::System::on_boxl_change(), propagate_therm0_nptiso(), propagate_thermV_nptiso(), Cells::RESORT_LOCAL, runtimeErrorMsg, Utils::sqr(), this_node, and velocity_verlet_npt_finalize_p_inst().

Referenced by velocity_verlet_npt_step_1().

velocity_verlet_npt_propagate_vel()

static void velocity_verlet_npt_propagate_vel ( ParticleRangeNPT const &  particles, double  time_step  )

static

Propagate the particle's velocity.

$v(t+0.5*dt) = v(t) + 0.5*dt * a(t)$

Definition at line 235 of file velocity_verlet_npt.cpp.

References System::get_system(), System::System::npt_inst_pressure, NptIsoParameters::nptgeom_dir, System::System::nptiso, and Utils::sqr().

Referenced by velocity_verlet_npt_step_1().

velocity_verlet_npt_propagate_vel_final()

static void velocity_verlet_npt_propagate_vel_final ( NptIsoParameters const &  nptiso, InstantaneousPressure &  npt_inst_pressure, ParticleRangeNPT const &  particles, double  time_step  )

static

Propagate the particle's velocity.

$v(t+dt) = v(t+0.5*dt) + 0.5*dt * a(t+dt)$

Definition at line 48 of file velocity_verlet_npt.cpp.

References NptIsoParameters::geometry, NptIsoParameters::nptgeom_dir, InstantaneousPressure::p_vel, and Utils::sqr().

Referenced by velocity_verlet_npt_step_2().

velocity_verlet_npt_step_1()

void velocity_verlet_npt_step_1	(	ParticleRangeNPT const &	particles,
		IsotropicNptThermostat const &	npt_iso,
		double	time_step,
		System::System &	system
	)

Special propagator for NpT isotropic.

Propagate the velocities and positions. Integration steps before force calculation of the Velocity Verlet integrator:

$$v(t+0.5 \Delta t) = v(t) + 0.5 \Delta t \cdot F(t)/m$$

$$x(t+\Delta t) = x(t) + \Delta t \cdot v(t+0.5 \Delta t)$$

Propagate pressure, box_length (2 times) and positions, rescale positions and velocities and check Verlet list criterion (only NpT).

Definition at line 253 of file velocity_verlet_npt.cpp.

References velocity_verlet_npt_propagate_pos(), and velocity_verlet_npt_propagate_vel().

Referenced by integrator_step_1().

velocity_verlet_npt_step_2()

void velocity_verlet_npt_step_2	(	ParticleRangeNPT const &	particles,
		double	time_step,
		System::System &	system
	)

Final integration step of the Velocity Verlet+NpT integrator.

Finalize instantaneous pressure calculation:

$$v(t+\Delta t) = v(t+0.5 \Delta t) + 0.5 \Delta t \cdot F(t+\Delta t)/m$$

Definition at line 260 of file velocity_verlet_npt.cpp.

References System::System::npt_inst_pressure, System::System::nptiso, velocity_verlet_npt_finalize_p_inst(), and velocity_verlet_npt_propagate_vel_final().

Referenced by integrator_step_2().