git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@26 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
696
src/fix_nph.cpp
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696
src/fix_nph.cpp
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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www.cs.sandia.gov/~sjplimp/lammps.html
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Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Mark Stevens (SNL)
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------------------------------------------------------------------------- */
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#include "string.h"
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#include "stdlib.h"
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#include "math.h"
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#include "fix_nph.h"
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#include "atom.h"
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#include "force.h"
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#include "comm.h"
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#include "output.h"
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#include "modify.h"
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#include "kspace.h"
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#include "update.h"
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#include "respa.h"
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#include "temperature.h"
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#include "pressure.h"
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#include "domain.h"
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#include "error.h"
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#define MIN(A,B) ((A) < (B)) ? (A) : (B)
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#define MAX(A,B) ((A) > (B)) ? (A) : (B)
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/* ---------------------------------------------------------------------- */
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FixNPH::FixNPH(int narg, char **arg) : Fix(narg, arg)
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{
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if (narg < 4) error->all("Illegal fix nph command");
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restart_global = 1;
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double p_period[3];
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if (strcmp(arg[3],"xyz") == 0) {
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if (narg < 7) error->all("Illegal fix nph command");
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press_couple = 0;
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p_start[0] = p_start[1] = p_start[2] = atof(arg[4]);
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p_stop[0] = p_stop[1] = p_stop[2] = atof(arg[5]);
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p_period[0] = p_period[1] = p_period[2] = atof(arg[6]);
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p_flag[0] = p_flag[1] = p_flag[2] = 1;
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} else {
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if (strcmp(arg[3],"xy") == 0) press_couple = 1;
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else if (strcmp(arg[3],"yz") == 0) press_couple = 2;
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else if (strcmp(arg[3],"xz") == 0) press_couple = 3;
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else if (strcmp(arg[3],"aniso") == 0) press_couple = 4;
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else error->all("Illegal fix nph command");
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if (narg < 11) error->all("Illegal fix nph command");
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if (strcmp(arg[4],"NULL") == 0) {
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p_start[0] = p_stop[0] = p_period[0] = 0.0;
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p_flag[0] = 0;
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} else {
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p_start[0] = atof(arg[4]);
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p_stop[0] = atof(arg[5]);
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p_flag[0] = 1;
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}
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if (strcmp(arg[6],"NULL") == 0) {
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p_start[1] = p_stop[1] = p_period[1] = 0.0;
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p_flag[1] = 0;
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} else {
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p_start[1] = atof(arg[6]);
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p_stop[1] = atof(arg[7]);
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p_flag[1] = 1;
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}
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if (strcmp(arg[8],"NULL") == 0) {
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p_start[2] = p_stop[2] = p_period[2] = 0.0;
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p_flag[2] = 0;
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} else {
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p_start[2] = atof(arg[8]);
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p_stop[2] = atof(arg[9]);
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p_flag[2] = 1;
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}
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double period = atof(arg[10]);
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if (p_flag[0]) p_period[0] = period;
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if (p_flag[1]) p_period[1] = period;
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if (p_flag[2]) p_period[2] = period;
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}
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// process extra keywords
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drag = 0.0;
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dilate_partial = 0;
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int iarg;
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if (press_couple == 0) iarg = 7;
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else iarg = 11;
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while (iarg < narg) {
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if (strcmp(arg[iarg],"drag") == 0) {
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if (iarg+2 > narg) error->all("Illegal fix nph command");
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drag = atof(arg[iarg+1]);
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iarg += 2;
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} else if (strcmp(arg[iarg],"dilate") == 0) {
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if (iarg+2 > narg) error->all("Illegal fix nph command");
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if (strcmp(arg[iarg+1],"all") == 0) dilate_partial = 0;
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else if (strcmp(arg[iarg+1],"partial") == 0) dilate_partial = 1;
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else error->all("Illegal fix nph command");
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iarg += 2;
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} else error->all("Illegal fix nph command");
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}
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// check for periodicity in controlled dimensions
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if (p_flag[0] && domain->xperiodic == 0)
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error->all("Cannot fix nph on a non-periodic dimension");
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if (p_flag[1] && domain->yperiodic == 0)
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error->all("Cannot fix nph on a non-periodic dimension");
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if (p_flag[2] && domain->zperiodic == 0)
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error->all("Cannot fix nph on a non-periodic dimension");
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// create a new temperature full style with fix ID and group all
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// pressure is always global (group all) and thus its
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// KE/temperature contribution should use group all
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char **newarg = new char*[3];
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newarg[0] = id;
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newarg[1] = "all";
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newarg[2] = "full";
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force->add_temp(3,newarg,1);
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delete [] newarg;
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temperature = force->find_temp(id);
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// convert input periods to frequencies
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if ((p_flag[0] && p_period[0] <= 0.0) ||
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(p_flag[1] && p_period[1] <= 0.0) || (p_flag[2] && p_period[2] <= 0.0))
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error->all("Fix nph periods must be > 0.0");
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p_freq[0] = p_freq[1] = p_freq[2] = 0.0;
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if (p_flag[0]) p_freq[0] = 1.0 / p_period[0];
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if (p_flag[1]) p_freq[1] = 1.0 / p_period[1];
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if (p_flag[2]) p_freq[2] = 1.0 / p_period[2];
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// pressure init
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pressure = force->pressure;
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omega[0] = omega[1] = omega[2] = 0.0;
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omega_dot[0] = omega_dot[1] = omega_dot[2] = 0.0;
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nrigid = 0;
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rfix = NULL;
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}
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/* ---------------------------------------------------------------------- */
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FixNPH::~FixNPH()
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{
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delete [] rfix;
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}
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/* ---------------------------------------------------------------------- */
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int FixNPH::setmask()
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{
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int mask = 0;
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mask |= INITIAL_INTEGRATE;
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mask |= FINAL_INTEGRATE;
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mask |= THERMO;
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mask |= INITIAL_INTEGRATE_RESPA;
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mask |= FINAL_INTEGRATE_RESPA;
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return mask;
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}
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/* ---------------------------------------------------------------------- */
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void FixNPH::init()
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{
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if (atom->mass_require == 0)
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error->all("Cannot use fix nph with no per-type mass defined");
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// set timesteps and frequencies
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// Nkt = initial value for piston mass and energy conservation
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// guesstimate a unit-dependent t_initial if actual T = 0.0
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dtv = update->dt;
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dtf = 0.5 * update->dt * force->ftm2v;
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dthalf = 0.5 * update->dt;
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double freq = MAX(p_freq[0],p_freq[1]);
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freq = MAX(freq,p_freq[2]);
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drag_factor = 1.0 - (update->dt * freq * drag);
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boltz = force->boltz;
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nktv2p = force->nktv2p;
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vol0 = domain->xprd * domain->yprd * domain->zprd;
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double t_initial = temperature->compute();
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if (t_initial == 0.0) {
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if (strcmp(update->unit_style,"lj") == 0) t_initial = 1.0;
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else t_initial = 300.0;
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}
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nkt = atom->natoms * boltz * t_initial;
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double mass = 0.0;
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for (int i = 0; i < atom->nlocal; i++) mass += atom->mass[atom->type[i]];
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MPI_Allreduce(&mass,&total_mass,1,MPI_DOUBLE,MPI_SUM,world);
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if (force->kspace) kspace_flag = 1;
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else kspace_flag = 0;
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if (strcmp(update->integrate_style,"respa") == 0) {
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nlevels_respa = ((Respa *) update->integrate)->nlevels;
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step_respa = ((Respa *) update->integrate)->step;
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}
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// detect if any fix rigid exist so rigid bodies move when box is dilated
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// rfix[] = indices to each fix rigid
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delete [] rfix;
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nrigid = 0;
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rfix = NULL;
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for (int i = 0; i < modify->nfix; i++)
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if (strcmp(modify->fix[i]->style,"rigid") == 0 ||
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strcmp(modify->fix[i]->style,"poems") == 0) nrigid++;
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if (nrigid) {
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rfix = new int[nrigid];
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nrigid = 0;
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for (int i = 0; i < modify->nfix; i++)
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if (strcmp(modify->fix[i]->style,"rigid") == 0 ||
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strcmp(modify->fix[i]->style,"poems") == 0) rfix[nrigid++] = i;
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}
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}
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/* ----------------------------------------------------------------------
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compute temp and press before integrator starts
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------------------------------------------------------------------------- */
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void FixNPH::setup()
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{
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double t_current = temperature->compute();
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pressure->compute(temperature);
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couple();
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}
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/* ----------------------------------------------------------------------
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1st half of Verlet update
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------------------------------------------------------------------------- */
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void FixNPH::initial_integrate()
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{
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int i;
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double delta = update->ntimestep - update->beginstep;
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delta /= update->endstep - update->beginstep;
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// update omega_dot
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// for non-varying dims, p_freq is 0.0, so omega doesn't change
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double f_omega;
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double denskt = nkt / (domain->xprd*domain->yprd*domain->zprd) * nktv2p;
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for (i = 0; i < 3; i++) {
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p_target[i] = p_start[i] + delta * (p_stop[i]-p_start[i]);
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f_omega = p_freq[i]*p_freq[i] * (p_current[i]-p_target[i])/denskt;
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omega_dot[i] += f_omega*dthalf;
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omega_dot[i] *= drag_factor;
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omega[i] += dtv*omega_dot[i];
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factor[i] = exp(-dthalf*omega_dot[i]);
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dilation[i] = exp(dthalf*omega_dot[i]);
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}
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// v update only for atoms in NPH group
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double **x = atom->x;
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double **v = atom->v;
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double **f = atom->f;
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double *mass = atom->mass;
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int *type = atom->type;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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double dtfm;
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for (i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit) {
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dtfm = dtf / mass[type[i]];
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v[i][0] = v[i][0]*factor[0] + dtfm*f[i][0];
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v[i][1] = v[i][1]*factor[1] + dtfm*f[i][1];
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v[i][2] = v[i][2]*factor[2] + dtfm*f[i][2];
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}
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}
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// rescale simulation box and all owned atoms by 1/2 step
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box_dilate(0);
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// x update by full step only for atoms in NPH group
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for (i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit) {
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x[i][0] += dtv * v[i][0];
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x[i][1] += dtv * v[i][1];
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x[i][2] += dtv * v[i][2];
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}
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}
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// rescale simulation box and all owned atoms by 1/2 step
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// redo KSpace coeffs since volume has changed
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box_dilate(0);
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if (kspace_flag) force->kspace->setup();
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}
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/* ----------------------------------------------------------------------
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2nd half of Verlet update
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------------------------------------------------------------------------- */
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void FixNPH::final_integrate()
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{
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int i;
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// v update only for atoms in NPH group
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double **v = atom->v;
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double **f = atom->f;
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double *mass = atom->mass;
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int *type = atom->type;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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double dtfm;
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for (i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit) {
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dtfm = dtf / mass[type[i]];
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v[i][0] = (v[i][0] + dtfm*f[i][0]) * factor[0];
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v[i][1] = (v[i][1] + dtfm*f[i][1]) * factor[1];
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v[i][2] = (v[i][2] + dtfm*f[i][2]) * factor[2];
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}
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}
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// compute new pressure
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double t_current = temperature->compute();
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pressure->compute(temperature);
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couple();
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// update omega_dot
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// for non-varying dims, p_freq is 0.0, so omega_dot doesn't change
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double f_omega;
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double denskt = nkt / (domain->xprd*domain->yprd*domain->zprd) * nktv2p;
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for (i = 0; i < 3; i++) {
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f_omega = p_freq[i]*p_freq[i] * (p_current[i]-p_target[i])/denskt;
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omega_dot[i] += f_omega*dthalf;
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omega_dot[i] *= drag_factor;
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixNPH::initial_integrate_respa(int ilevel, int flag)
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{
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// if flag = 1, then is 2nd call at outermost level from rRESPA
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// perform 2nd half of box dilate on own + ghost atoms and return
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// redo KSpace coeffs since volume has changed
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if (flag == 1) {
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box_dilate(1);
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if (kspace_flag) force->kspace->setup();
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return;
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}
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// set timesteps by level
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double dtfm;
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dtv = step_respa[ilevel];
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dtf = 0.5 * step_respa[ilevel] * force->ftm2v;
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dthalf = 0.5 * step_respa[ilevel];
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// atom quantities
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double **x = atom->x;
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double **v = atom->v;
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double **f = atom->f;
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double *mass = atom->mass;
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int *type = atom->type;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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// outermost level - update omega_dot, apply to v, dilate box
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// all other levels - NVE update of v
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// x,v updates only performed for atoms in NPH group
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if (ilevel == nlevels_respa-1) {
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double delta = update->ntimestep - update->beginstep;
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delta /= update->endstep - update->beginstep;
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// update omega_dot
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// for non-varying dims, p_freq is 0.0, so omega doesn't change
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double f_omega;
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double denskt = nkt / (domain->xprd*domain->yprd*domain->zprd) * nktv2p;
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for (int i = 0; i < 3; i++) {
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p_target[i] = p_start[i] + delta * (p_stop[i]-p_start[i]);
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f_omega = p_freq[i]*p_freq[i] * (p_current[i]-p_target[i])/denskt;
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omega_dot[i] += f_omega*dthalf;
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omega_dot[i] *= drag_factor;
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omega[i] += dtv*omega_dot[i];
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factor[i] = exp(-dthalf*omega_dot[i]);
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dilation[i] = exp(dthalf*omega_dot[i]);
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}
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// v update only for atoms in NPH group
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for (int i = 0; i < nlocal; i++) {
|
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if (mask[i] & groupbit) {
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dtfm = dtf / mass[type[i]];
|
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v[i][0] = v[i][0]*factor[0] + dtfm*f[i][0];
|
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v[i][1] = v[i][1]*factor[1] + dtfm*f[i][1];
|
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v[i][2] = v[i][2]*factor[2] + dtfm*f[i][2];
|
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}
|
||||
}
|
||||
|
||||
// rescale simulation box and all owned atoms by 1/2 step
|
||||
|
||||
box_dilate(0);
|
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|
||||
} else {
|
||||
|
||||
// v update only for atoms in NPH group
|
||||
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
if (mask[i] & groupbit) {
|
||||
dtfm = dtf / mass[type[i]];
|
||||
v[i][0] += dtfm*f[i][0];
|
||||
v[i][1] += dtfm*f[i][1];
|
||||
v[i][2] += dtfm*f[i][2];
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// innermost level - also update x only for atoms in NPH group
|
||||
|
||||
if (ilevel == 0) {
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
if (mask[i] & groupbit) {
|
||||
x[i][0] += dtv * v[i][0];
|
||||
x[i][1] += dtv * v[i][1];
|
||||
x[i][2] += dtv * v[i][2];
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixNPH::final_integrate_respa(int ilevel)
|
||||
{
|
||||
double dtfm;
|
||||
|
||||
// set timesteps by level
|
||||
|
||||
dtf = 0.5 * step_respa[ilevel] * force->ftm2v;
|
||||
dthalf = 0.5 * step_respa[ilevel];
|
||||
|
||||
// outermost level - update omega_dot, apply to v via final_integrate()
|
||||
// all other levels - NVE update of v
|
||||
// v update only performed for atoms in NPH group
|
||||
|
||||
if (ilevel == nlevels_respa-1) final_integrate();
|
||||
else {
|
||||
|
||||
// v update only for atoms in NPH group
|
||||
|
||||
double **v = atom->v;
|
||||
double **f = atom->f;
|
||||
double *mass = atom->mass;
|
||||
int *type = atom->type;
|
||||
int *mask = atom->mask;
|
||||
int nlocal = atom->nlocal;
|
||||
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
if (mask[i] & groupbit) {
|
||||
dtfm = dtf / mass[type[i]];
|
||||
v[i][0] += dtfm*f[i][0];
|
||||
v[i][1] += dtfm*f[i][1];
|
||||
v[i][2] += dtfm*f[i][2];
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixNPH::couple()
|
||||
{
|
||||
double *p_tensor = pressure->p_tensor;
|
||||
|
||||
if (press_couple == 0)
|
||||
p_current[0] = p_current[1] = p_current[2] = pressure->p_total;
|
||||
else if (press_couple == 1) {
|
||||
double ave = 0.5 * (p_tensor[0] + p_tensor[1]);
|
||||
p_current[0] = p_current[1] = ave;
|
||||
p_current[2] = p_tensor[2];
|
||||
} else if (press_couple == 2) {
|
||||
double ave = 0.5 * (p_tensor[1] + p_tensor[2]);
|
||||
p_current[1] = p_current[2] = ave;
|
||||
p_current[0] = p_tensor[0];
|
||||
} else if (press_couple == 3) {
|
||||
double ave = 0.5 * (p_tensor[0] + p_tensor[2]);
|
||||
p_current[0] = p_current[2] = ave;
|
||||
p_current[1] = p_tensor[1];
|
||||
} if (press_couple == 4) {
|
||||
p_current[0] = p_tensor[0];
|
||||
p_current[1] = p_tensor[1];
|
||||
p_current[2] = p_tensor[2];
|
||||
}
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
dilate the box around center of box
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixNPH::box_dilate(int flag)
|
||||
{
|
||||
int i,n;
|
||||
|
||||
// ctr = geometric center of box in a dimension
|
||||
// scale owned or owned+ghost atoms depending on flag
|
||||
// re-define simulation box via xprd/yprd/zprd
|
||||
// scale atom coords for all atoms or only for fix group atoms
|
||||
// if fix rigid exists, scale rigid body centers-of-mass
|
||||
// don't do anything if non-periodic or press style is constant volume
|
||||
|
||||
double **x = atom->x;
|
||||
int *mask = atom->mask;
|
||||
if (flag) n = atom->nlocal + atom->nghost;
|
||||
else n = atom->nlocal;
|
||||
|
||||
double oldlo,oldhi,ctr;
|
||||
|
||||
if (domain->xperiodic && p_flag[0]) {
|
||||
oldlo = domain->boxxlo;
|
||||
oldhi = domain->boxxhi;
|
||||
ctr = 0.5 * (oldlo + oldhi);
|
||||
domain->boxxlo = (oldlo-ctr)*dilation[0] + ctr;
|
||||
domain->boxxhi = (oldhi-ctr)*dilation[0] + ctr;
|
||||
domain->xprd = domain->boxxhi - domain->boxxlo;
|
||||
if (dilate_partial) {
|
||||
for (i = 0; i < n; i++)
|
||||
if (mask[i] & groupbit)
|
||||
x[i][0] = ctr + (x[i][0]-ctr)*dilation[0];
|
||||
} else {
|
||||
for (i = 0; i < n; i++)
|
||||
x[i][0] = ctr + (x[i][0]-ctr)*dilation[0];
|
||||
}
|
||||
if (nrigid)
|
||||
for (i = 0; i < nrigid; i++)
|
||||
modify->fix[rfix[i]]->
|
||||
dilate(0,oldlo,oldhi,domain->boxxlo,domain->boxxhi);
|
||||
}
|
||||
|
||||
if (domain->yperiodic && p_flag[1]) {
|
||||
oldlo = domain->boxylo;
|
||||
oldhi = domain->boxyhi;
|
||||
ctr = 0.5 * (oldlo + oldhi);
|
||||
domain->boxylo = (oldlo-ctr)*dilation[1] + ctr;
|
||||
domain->boxyhi = (oldhi-ctr)*dilation[1] + ctr;
|
||||
domain->yprd = domain->boxyhi - domain->boxylo;
|
||||
if (dilate_partial) {
|
||||
for (i = 0; i < n; i++)
|
||||
if (mask[i] & groupbit)
|
||||
x[i][1] = ctr + (x[i][1]-ctr)*dilation[1];
|
||||
} else {
|
||||
for (i = 0; i < n; i++)
|
||||
x[i][1] = ctr + (x[i][1]-ctr)*dilation[1];
|
||||
}
|
||||
if (nrigid)
|
||||
for (i = 0; i < nrigid; i++)
|
||||
modify->fix[rfix[i]]->
|
||||
dilate(1,oldlo,oldhi,domain->boxylo,domain->boxyhi);
|
||||
}
|
||||
|
||||
if (domain->zperiodic && p_flag[2]) {
|
||||
oldlo = domain->boxzlo;
|
||||
oldhi = domain->boxzhi;
|
||||
ctr = 0.5 * (oldlo + oldhi);
|
||||
domain->boxzlo = (oldlo-ctr)*dilation[2] + ctr;
|
||||
domain->boxzhi = (oldhi-ctr)*dilation[2] + ctr;
|
||||
domain->zprd = domain->boxzhi - domain->boxzlo;
|
||||
if (dilate_partial) {
|
||||
for (i = 0; i < n; i++)
|
||||
if (mask[i] & groupbit)
|
||||
x[i][2] = ctr + (x[i][2]-ctr)*dilation[2];
|
||||
} else {
|
||||
for (i = 0; i < n; i++)
|
||||
x[i][2] = ctr + (x[i][2]-ctr)*dilation[2];
|
||||
}
|
||||
if (nrigid)
|
||||
for (i = 0; i < nrigid; i++)
|
||||
modify->fix[rfix[i]]->
|
||||
dilate(2,oldlo,oldhi,domain->boxzlo,domain->boxzhi);
|
||||
}
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
pack entire state of Fix into one write
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixNPH::write_restart(FILE *fp)
|
||||
{
|
||||
int n = 0;
|
||||
double list[6];
|
||||
list[n++] = omega[0];
|
||||
list[n++] = omega[1];
|
||||
list[n++] = omega[2];
|
||||
list[n++] = omega_dot[0];
|
||||
list[n++] = omega_dot[1];
|
||||
list[n++] = omega_dot[2];
|
||||
|
||||
if (comm->me == 0) {
|
||||
int size = n * sizeof(double);
|
||||
fwrite(&size,sizeof(int),1,fp);
|
||||
fwrite(&list,sizeof(double),n,fp);
|
||||
}
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
use state info from restart file to restart the Fix
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixNPH::restart(char *buf)
|
||||
{
|
||||
int n = 0;
|
||||
double *list = (double *) buf;
|
||||
omega[0] = list[n++];
|
||||
omega[1] = list[n++];
|
||||
omega[2] = list[n++];
|
||||
omega_dot[0] = list[n++];
|
||||
omega_dot[1] = list[n++];
|
||||
omega_dot[2] = list[n++];
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int FixNPH::modify_param(int narg, char **arg)
|
||||
{
|
||||
if (strcmp(arg[0],"temp") == 0) {
|
||||
if (narg < 2) error->all("Illegal fix_modify command");
|
||||
temperature = force->find_temp(arg[1]);
|
||||
if (temperature == NULL)
|
||||
error->all("Could not find fix_modify temperature ID");
|
||||
if (temperature->igroup != 0 && comm->me == 0)
|
||||
error->warning("Temperature for NPH is not for group all");
|
||||
if (strcmp(temperature->style,"region") == 0 && comm->me == 0)
|
||||
error->warning("Temperature for NPH is style region");
|
||||
return 2;
|
||||
}
|
||||
return 0;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int FixNPH::thermo_fields(int n, int *flags, char **keywords)
|
||||
{
|
||||
if (n == 0) return 1;
|
||||
flags[0] = 3;
|
||||
strcpy(keywords[0],"EngNPH");
|
||||
return 1;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int FixNPH::thermo_compute(double *values)
|
||||
{
|
||||
double volume = domain->xprd * domain->yprd * domain->zprd;
|
||||
int pdim = p_flag[0] + p_flag[1] + p_flag[2];
|
||||
|
||||
values[0] = 0.0;
|
||||
for (int i = 0; i < 3; i++)
|
||||
if (p_freq[i] > 0.0)
|
||||
values[0] += 0.5*nkt*omega_dot[i]*omega_dot[i] /
|
||||
(p_freq[i]*p_freq[i]) + p_target[i]*(volume-vol0) / (pdim*nktv2p);
|
||||
return 1;
|
||||
}
|
||||
Reference in New Issue
Block a user