forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@931 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
parent
201466f4f1
commit
bc528eda85
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@ -8,6 +8,7 @@ if ($1 == 1) then
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cp pppm.cpp ..
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cp pppm_tip4p.cpp ..
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cp pair_buck_coul_long.cpp ..
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cp pair_coul_long.cpp ..
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cp pair_lj_cut_coul_long.cpp ..
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cp pair_lj_cut_coul_long_tip4p.cpp ..
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cp pair_lj_charmm_coul_long.cpp ..
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@ -20,6 +21,7 @@ if ($1 == 1) then
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cp pppm.h ..
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cp pppm_tip4p.h ..
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cp pair_buck_coul_long.h ..
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cp pair_coul_long.h ..
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cp pair_lj_cut_coul_long.h ..
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cp pair_lj_cut_coul_long_tip4p.h ..
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cp pair_lj_charmm_coul_long.h ..
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@ -37,6 +39,7 @@ else if ($1 == 0) then
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rm ../pppm.cpp
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rm ../pppm_tip4p.cpp
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rm ../pair_buck_coul_long.cpp
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rm ../pair_coul_long.cpp
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rm ../pair_lj_cut_coul_long.cpp
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rm ../pair_lj_cut_coul_long_tip4p.cpp
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rm ../pair_lj_charmm_coul_long.cpp
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@ -49,6 +52,7 @@ else if ($1 == 0) then
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rm ../pppm.h
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rm ../pppm_tip4p.h
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rm ../pair_buck_coul_long.h
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rm ../pair_coul_long.h
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rm ../pair_lj_cut_coul_long.h
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rm ../pair_lj_cut_coul_long_tip4p.h
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rm ../pair_lj_charmm_coul_long.h
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@ -20,9 +20,9 @@
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#include "comm.h"
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#include "force.h"
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#include "kspace.h"
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#include "update.h"
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#include "memory.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "memory.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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@ -66,20 +66,18 @@ PairBuckCoulLong::~PairBuckCoulLong()
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void PairBuckCoulLong::compute(int eflag, int vflag)
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{
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int i,j,k,numneigh,itype,jtype;
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int i,j,ii,jj,inum,jnum,itype,jtype;
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double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
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double rsq,r2inv,r6inv,forcecoul,forcebuck,fforce,factor_coul,factor_lj;
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double grij,expm2,prefactor,t,erfc;
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double factor,phicoul,phibuck,r,rexp;
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int *neighs;
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double **f;
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int *ilist,*jlist,*numneigh,**firstneigh;
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eng_vdwl = eng_coul = 0.0;
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if (vflag) for (i = 0; i < 6; i++) virial[i] = 0.0;
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if (vflag == 2) f = update->f_pair;
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else f = atom->f;
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double **x = atom->x;
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double **f = atom->f;
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double *q = atom->q;
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int *type = atom->type;
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int nlocal = atom->nlocal;
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@ -89,19 +87,25 @@ void PairBuckCoulLong::compute(int eflag, int vflag)
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int newton_pair = force->newton_pair;
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double qqrd2e = force->qqrd2e;
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inum = list->inum;
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ilist = list->ilist;
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numneigh = list->numneigh;
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firstneigh = list->firstneigh;
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// loop over neighbors of my atoms
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for (i = 0; i < nlocal; i++) {
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for (ii = 0; ii < inum; ii++) {
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i = ilist[ii];
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qtmp = q[i];
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xtmp = x[i][0];
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ytmp = x[i][1];
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ztmp = x[i][2];
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itype = type[i];
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neighs = neighbor->firstneigh[i];
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numneigh = neighbor->numneigh[i];
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jlist = firstneigh[i];
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jnum = numneigh[i];
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for (k = 0; k < numneigh; k++) {
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j = neighs[k];
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for (jj = 0; jj < jnum; jj++) {
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j = jlist[jj];
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if (j < nall) factor_coul = factor_lj = 1.0;
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else {
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@ -314,6 +318,8 @@ void PairBuckCoulLong::init_style()
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else if (strcmp(force->kspace_style,"pppm") == 0)
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g_ewald = force->kspace->g_ewald;
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else error->all("Pair style is incompatible with KSpace style");
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int irequest = neighbor->request(this);
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}
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/* ----------------------------------------------------------------------
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@ -25,8 +25,8 @@ class PairBuckCoulLong : public Pair {
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void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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double init_one(int, int);
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void init_style();
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double init_one(int, int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_restart_settings(FILE *);
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@ -0,0 +1,578 @@
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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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: Paul Crozier (SNL)
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------------------------------------------------------------------------- */
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#include "math.h"
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#include "stdio.h"
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#include "stdlib.h"
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#include "string.h"
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#include "pair_coul_long.h"
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#include "atom.h"
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#include "comm.h"
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#include "force.h"
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#include "kspace.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "update.h"
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#include "integrate.h"
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#include "respa.h"
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#include "memory.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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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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#define EWALD_F 1.12837917
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#define EWALD_P 0.3275911
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#define A1 0.254829592
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#define A2 -0.284496736
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#define A3 1.421413741
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#define A4 -1.453152027
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#define A5 1.061405429
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/* ---------------------------------------------------------------------- */
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PairCoulLong::PairCoulLong(LAMMPS *lmp) : Pair(lmp)
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{
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ftable = NULL;
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}
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/* ---------------------------------------------------------------------- */
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PairCoulLong::~PairCoulLong()
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{
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if (allocated) {
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memory->destroy_2d_int_array(setflag);
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memory->destroy_2d_double_array(cutsq);
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}
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if (ftable) free_tables();
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}
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/* ---------------------------------------------------------------------- */
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void PairCoulLong::compute(int eflag, int vflag)
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{
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int i,j,ii,jj,inum,jnum,itable;
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double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fraction,table;
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double r,r2inv,forcecoul,fforce,factor_coul;
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double grij,expm2,prefactor,t,erfc;
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double factor,phicoul;
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int *ilist,*jlist,*numneigh,**firstneigh;
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float rsq;
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int *int_rsq = (int *) &rsq;
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eng_coul = 0.0;
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if (vflag) for (i = 0; i < 6; i++) virial[i] = 0.0;
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double **x = atom->x;
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double **f = atom->f;
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double *q = atom->q;
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int nlocal = atom->nlocal;
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int nall = atom->nlocal + atom->nghost;
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double *special_coul = force->special_coul;
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int newton_pair = force->newton_pair;
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double qqrd2e = force->qqrd2e;
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inum = list->inum;
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ilist = list->ilist;
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numneigh = list->numneigh;
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firstneigh = list->firstneigh;
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// loop over neighbors of my atoms
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for (ii = 0; ii < inum; ii++) {
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i = ilist[ii];
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qtmp = q[i];
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xtmp = x[i][0];
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ytmp = x[i][1];
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ztmp = x[i][2];
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jlist = firstneigh[i];
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jnum = numneigh[i];
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for (jj = 0; jj < jnum; jj++) {
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j = jlist[jj];
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if (j < nall) factor_coul = 1.0;
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else {
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factor_coul = special_coul[j/nall];
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j %= nall;
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}
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delx = xtmp - x[j][0];
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dely = ytmp - x[j][1];
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delz = ztmp - x[j][2];
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rsq = delx*delx + dely*dely + delz*delz;
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if (rsq < cut_coulsq) {
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r2inv = 1.0/rsq;
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if (!ncoultablebits || rsq <= tabinnersq) {
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r = sqrtf(rsq);
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grij = g_ewald * r;
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expm2 = exp(-grij*grij);
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t = 1.0 / (1.0 + EWALD_P*grij);
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erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
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prefactor = qqrd2e * qtmp*q[j]/r;
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forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
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if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
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} else {
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itable = *int_rsq & ncoulmask;
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itable >>= ncoulshiftbits;
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fraction = (rsq - rtable[itable]) * drtable[itable];
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table = ftable[itable] + fraction*dftable[itable];
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forcecoul = qtmp*q[j] * table;
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if (factor_coul < 1.0) {
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table = ctable[itable] + fraction*dctable[itable];
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prefactor = qtmp*q[j] * table;
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forcecoul -= (1.0-factor_coul)*prefactor;
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}
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}
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fforce = forcecoul * r2inv;
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f[i][0] += delx*fforce;
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f[i][1] += dely*fforce;
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f[i][2] += delz*fforce;
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if (newton_pair || j < nlocal) {
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f[j][0] -= delx*fforce;
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f[j][1] -= dely*fforce;
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f[j][2] -= delz*fforce;
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}
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if (eflag) {
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if (!ncoultablebits || rsq <= tabinnersq)
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phicoul = prefactor*erfc;
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else {
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table = etable[itable] + fraction*detable[itable];
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phicoul = qtmp*q[j] * table;
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}
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if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor;
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if (newton_pair || j < nlocal) eng_coul += phicoul;
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else eng_coul += 0.5*phicoul;
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}
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if (vflag == 1) {
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if (newton_pair == 0 && j >= nlocal) fforce *= 0.5;
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virial[0] += delx*delx*fforce;
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virial[1] += dely*dely*fforce;
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virial[2] += delz*delz*fforce;
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virial[3] += delx*dely*fforce;
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virial[4] += delx*delz*fforce;
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virial[5] += dely*delz*fforce;
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}
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}
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}
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}
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if (vflag == 2) virial_compute();
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}
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/* ----------------------------------------------------------------------
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allocate all arrays
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------------------------------------------------------------------------- */
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void PairCoulLong::allocate()
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{
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allocated = 1;
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int n = atom->ntypes;
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setflag = memory->create_2d_int_array(n+1,n+1,"pair:setflag");
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for (int i = 1; i <= n; i++)
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for (int j = i; j <= n; j++)
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setflag[i][j] = 0;
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cutsq = memory->create_2d_double_array(n+1,n+1,"pair:cutsq");
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}
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/* ----------------------------------------------------------------------
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global settings
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------------------------------------------------------------------------- */
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void PairCoulLong::settings(int narg, char **arg)
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{
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if (narg != 1) error->all("Illegal pair_style command");
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cut_coul = atof(arg[0]);
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}
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/* ----------------------------------------------------------------------
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set coeffs for one or more type pairs
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------------------------------------------------------------------------- */
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void PairCoulLong::coeff(int narg, char **arg)
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{
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if (narg != 2) error->all("Incorrect args for pair coefficients");
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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int count = 0;
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for (int i = ilo; i <= ihi; i++) {
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for (int j = MAX(jlo,i); j <= jhi; j++) {
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setflag[i][j] = 1;
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count++;
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}
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}
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if (count == 0) error->all("Incorrect args for pair coefficients");
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}
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/* ----------------------------------------------------------------------
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init specific to this pair style
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------------------------------------------------------------------------- */
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void PairCoulLong::init_style()
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{
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int i,j;
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if (!atom->q_flag)
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error->all("Pair style lj/cut/coul/long requires atom attribute q");
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int irequest = neighbor->request(this);
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cut_coulsq = cut_coul * cut_coul;
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// set & error check interior rRESPA cutoffs
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if (strcmp(update->integrate_style,"respa") == 0) {
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if (((Respa *) update->integrate)->level_inner >= 0) {
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cut_respa = ((Respa *) update->integrate)->cutoff;
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for (i = 1; i <= atom->ntypes; i++)
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for (j = i; j <= atom->ntypes; j++)
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if (cut_coul < cut_respa[3])
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error->all("Pair cutoff < Respa interior cutoff");
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}
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} else cut_respa = NULL;
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// insure use of KSpace long-range solver, set g_ewald
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if (force->kspace == NULL)
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error->all("Pair style is incompatible with KSpace style");
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else if (strcmp(force->kspace_style,"ewald") == 0)
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g_ewald = force->kspace->g_ewald;
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else if (strcmp(force->kspace_style,"pppm") == 0)
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g_ewald = force->kspace->g_ewald;
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else error->all("Pair style is incompatible with KSpace style");
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// setup force tables
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if (ncoultablebits) init_tables();
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}
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/* ----------------------------------------------------------------------
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init for one type pair i,j and corresponding j,i
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------------------------------------------------------------------------- */
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double PairCoulLong::init_one(int i, int j)
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{
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return cut_coul;
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}
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/* ----------------------------------------------------------------------
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setup force tables used in compute routines
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------------------------------------------------------------------------- */
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void PairCoulLong::init_tables()
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{
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int masklo,maskhi;
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double r,grij,expm2,derfc,rsw;
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double qqrd2e = force->qqrd2e;
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tabinnersq = tabinner*tabinner;
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init_bitmap(tabinner,cut_coul,ncoultablebits,
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masklo,maskhi,ncoulmask,ncoulshiftbits);
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int ntable = 1;
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for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
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// linear lookup tables of length N = 2^ncoultablebits
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// stored value = value at lower edge of bin
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// d values = delta from lower edge to upper edge of bin
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if (ftable) free_tables();
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rtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:rtable");
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ftable = (double *) memory->smalloc(ntable*sizeof(double),"pair:ftable");
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ctable = (double *) memory->smalloc(ntable*sizeof(double),"pair:ctable");
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etable = (double *) memory->smalloc(ntable*sizeof(double),"pair:etable");
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drtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:drtable");
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dftable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dftable");
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dctable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dctable");
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detable = (double *) memory->smalloc(ntable*sizeof(double),"pair:detable");
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if (cut_respa == NULL) {
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vtable = ptable = dvtable = dptable = NULL;
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} else {
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vtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:vtable");
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ptable = (double *) memory->smalloc(ntable*sizeof(double),"pair:ptable");
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dvtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dvtable");
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dptable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dptable");
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}
|
||||
|
||||
float rsq;
|
||||
int *int_rsq = (int *) &rsq;
|
||||
float minrsq;
|
||||
int *int_minrsq = (int *) &minrsq;
|
||||
int itablemin;
|
||||
*int_minrsq = 0 << ncoulshiftbits;
|
||||
*int_minrsq = *int_minrsq | maskhi;
|
||||
|
||||
for (int i = 0; i < ntable; i++) {
|
||||
*int_rsq = i << ncoulshiftbits;
|
||||
*int_rsq = *int_rsq | masklo;
|
||||
if (rsq < tabinnersq) {
|
||||
*int_rsq = i << ncoulshiftbits;
|
||||
*int_rsq = *int_rsq | maskhi;
|
||||
}
|
||||
r = sqrtf(rsq);
|
||||
grij = g_ewald * r;
|
||||
expm2 = exp(-grij*grij);
|
||||
derfc = erfc(grij);
|
||||
if (cut_respa == NULL) {
|
||||
rtable[i] = rsq;
|
||||
ftable[i] = qqrd2e/r * (derfc + EWALD_F*grij*expm2);
|
||||
ctable[i] = qqrd2e/r;
|
||||
etable[i] = qqrd2e/r * derfc;
|
||||
} else {
|
||||
rtable[i] = rsq;
|
||||
ftable[i] = qqrd2e/r * (derfc + EWALD_F*grij*expm2 - 1.0);
|
||||
ctable[i] = 0.0;
|
||||
etable[i] = qqrd2e/r * derfc;
|
||||
ptable[i] = qqrd2e/r;
|
||||
vtable[i] = qqrd2e/r * (derfc + EWALD_F*grij*expm2);
|
||||
if (rsq > cut_respa[2]*cut_respa[2]) {
|
||||
if (rsq < cut_respa[3]*cut_respa[3]) {
|
||||
rsw = (r - cut_respa[2])/(cut_respa[3] - cut_respa[2]);
|
||||
ftable[i] += qqrd2e/r * rsw*rsw*(3.0 - 2.0*rsw);
|
||||
ctable[i] = qqrd2e/r * rsw*rsw*(3.0 - 2.0*rsw);
|
||||
} else {
|
||||
ftable[i] = qqrd2e/r * (derfc + EWALD_F*grij*expm2);
|
||||
ctable[i] = qqrd2e/r;
|
||||
}
|
||||
}
|
||||
}
|
||||
minrsq = MIN(minrsq,rsq);
|
||||
}
|
||||
|
||||
tabinnersq = minrsq;
|
||||
|
||||
int ntablem1 = ntable - 1;
|
||||
|
||||
for (int i = 0; i < ntablem1; i++) {
|
||||
drtable[i] = 1.0/(rtable[i+1] - rtable[i]);
|
||||
dftable[i] = ftable[i+1] - ftable[i];
|
||||
dctable[i] = ctable[i+1] - ctable[i];
|
||||
detable[i] = etable[i+1] - etable[i];
|
||||
}
|
||||
|
||||
if (cut_respa) {
|
||||
for (int i = 0; i < ntablem1; i++) {
|
||||
dvtable[i] = vtable[i+1] - vtable[i];
|
||||
dptable[i] = ptable[i+1] - ptable[i];
|
||||
}
|
||||
}
|
||||
|
||||
// get the delta values for the last table entries
|
||||
// tables are connected periodically between 0 and ntablem1
|
||||
|
||||
drtable[ntablem1] = 1.0/(rtable[0] - rtable[ntablem1]);
|
||||
dftable[ntablem1] = ftable[0] - ftable[ntablem1];
|
||||
dctable[ntablem1] = ctable[0] - ctable[ntablem1];
|
||||
detable[ntablem1] = etable[0] - etable[ntablem1];
|
||||
if (cut_respa) {
|
||||
dvtable[ntablem1] = vtable[0] - vtable[ntablem1];
|
||||
dptable[ntablem1] = ptable[0] - ptable[ntablem1];
|
||||
}
|
||||
|
||||
// get the correct delta values at itablemax
|
||||
// smallest r is in bin itablemin
|
||||
// largest r is in bin itablemax, which is itablemin-1,
|
||||
// or ntablem1 if itablemin=0
|
||||
// deltas at itablemax only needed if corresponding rsq < cut*cut
|
||||
// if so, compute deltas between rsq and cut*cut
|
||||
|
||||
double f_tmp,c_tmp,e_tmp,p_tmp,v_tmp;
|
||||
itablemin = *int_minrsq & ncoulmask;
|
||||
itablemin >>= ncoulshiftbits;
|
||||
int itablemax = itablemin - 1;
|
||||
if (itablemin == 0) itablemax = ntablem1;
|
||||
*int_rsq = itablemax << ncoulshiftbits;
|
||||
*int_rsq = *int_rsq | maskhi;
|
||||
|
||||
if (rsq < cut_coulsq) {
|
||||
rsq = cut_coulsq;
|
||||
r = sqrtf(rsq);
|
||||
grij = g_ewald * r;
|
||||
expm2 = exp(-grij*grij);
|
||||
derfc = erfc(grij);
|
||||
|
||||
if (cut_respa == NULL) {
|
||||
f_tmp = qqrd2e/r * (derfc + EWALD_F*grij*expm2);
|
||||
c_tmp = qqrd2e/r;
|
||||
e_tmp = qqrd2e/r * derfc;
|
||||
} else {
|
||||
f_tmp = qqrd2e/r * (derfc + EWALD_F*grij*expm2 - 1.0);
|
||||
c_tmp = 0.0;
|
||||
e_tmp = qqrd2e/r * derfc;
|
||||
p_tmp = qqrd2e/r;
|
||||
v_tmp = qqrd2e/r * (derfc + EWALD_F*grij*expm2);
|
||||
if (rsq > cut_respa[2]*cut_respa[2]) {
|
||||
if (rsq < cut_respa[3]*cut_respa[3]) {
|
||||
rsw = (r - cut_respa[2])/(cut_respa[3] - cut_respa[2]);
|
||||
f_tmp += qqrd2e/r * rsw*rsw*(3.0 - 2.0*rsw);
|
||||
c_tmp = qqrd2e/r * rsw*rsw*(3.0 - 2.0*rsw);
|
||||
} else {
|
||||
f_tmp = qqrd2e/r * (derfc + EWALD_F*grij*expm2);
|
||||
c_tmp = qqrd2e/r;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
drtable[itablemax] = 1.0/(rsq - rtable[itablemax]);
|
||||
dftable[itablemax] = f_tmp - ftable[itablemax];
|
||||
dctable[itablemax] = c_tmp - ctable[itablemax];
|
||||
detable[itablemax] = e_tmp - etable[itablemax];
|
||||
if (cut_respa) {
|
||||
dvtable[itablemax] = v_tmp - vtable[itablemax];
|
||||
dptable[itablemax] = p_tmp - ptable[itablemax];
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
proc 0 writes to restart file
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairCoulLong::write_restart(FILE *fp)
|
||||
{
|
||||
write_restart_settings(fp);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
proc 0 reads from restart file, bcasts
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairCoulLong::read_restart(FILE *fp)
|
||||
{
|
||||
read_restart_settings(fp);
|
||||
|
||||
allocate();
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
proc 0 writes to restart file
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairCoulLong::write_restart_settings(FILE *fp)
|
||||
{
|
||||
fwrite(&cut_coul,sizeof(double),1,fp);
|
||||
fwrite(&offset_flag,sizeof(int),1,fp);
|
||||
fwrite(&mix_flag,sizeof(int),1,fp);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
proc 0 reads from restart file, bcasts
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairCoulLong::read_restart_settings(FILE *fp)
|
||||
{
|
||||
if (comm->me == 0) {
|
||||
fread(&cut_coul,sizeof(double),1,fp);
|
||||
fread(&offset_flag,sizeof(int),1,fp);
|
||||
fread(&mix_flag,sizeof(int),1,fp);
|
||||
}
|
||||
MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
|
||||
MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
free memory for tables used in pair computations
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairCoulLong::free_tables()
|
||||
{
|
||||
memory->sfree(rtable);
|
||||
memory->sfree(drtable);
|
||||
memory->sfree(ftable);
|
||||
memory->sfree(dftable);
|
||||
memory->sfree(ctable);
|
||||
memory->sfree(dctable);
|
||||
memory->sfree(etable);
|
||||
memory->sfree(detable);
|
||||
memory->sfree(vtable);
|
||||
memory->sfree(dvtable);
|
||||
memory->sfree(ptable);
|
||||
memory->sfree(dptable);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairCoulLong::single(int i, int j, int itype, int jtype,
|
||||
double rsq,
|
||||
double factor_coul, double factor_lj,
|
||||
int eflag, One &one)
|
||||
{
|
||||
double r2inv,r,grij,expm2,t,erfc,prefactor;
|
||||
double fraction,table,forcecoul,phicoul;
|
||||
int itable;
|
||||
|
||||
r2inv = 1.0/rsq;
|
||||
if (!ncoultablebits || rsq <= tabinnersq) {
|
||||
r = sqrt(rsq);
|
||||
grij = g_ewald * r;
|
||||
expm2 = exp(-grij*grij);
|
||||
t = 1.0 / (1.0 + EWALD_P*grij);
|
||||
erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
|
||||
prefactor = force->qqrd2e * atom->q[i]*atom->q[j]/r;
|
||||
forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
|
||||
if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
|
||||
} else {
|
||||
float rsq_single = rsq;
|
||||
int *int_rsq = (int *) &rsq_single;
|
||||
itable = *int_rsq & ncoulmask;
|
||||
itable >>= ncoulshiftbits;
|
||||
fraction = (rsq_single - rtable[itable]) * drtable[itable];
|
||||
table = ftable[itable] + fraction*dftable[itable];
|
||||
forcecoul = atom->q[i]*atom->q[j] * table;
|
||||
if (factor_coul < 1.0) {
|
||||
table = ctable[itable] + fraction*dctable[itable];
|
||||
prefactor = atom->q[i]*atom->q[j] * table;
|
||||
forcecoul -= (1.0-factor_coul)*prefactor;
|
||||
}
|
||||
}
|
||||
one.fforce = forcecoul * r2inv;
|
||||
|
||||
if (eflag) {
|
||||
if (!ncoultablebits || rsq <= tabinnersq)
|
||||
phicoul = prefactor*erfc;
|
||||
else {
|
||||
table = etable[itable] + fraction*detable[itable];
|
||||
phicoul = atom->q[i]*atom->q[j] * table;
|
||||
}
|
||||
if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor;
|
||||
one.eng_coul = phicoul;
|
||||
one.eng_vdwl = 0.0;
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairCoulLong::extract_long(double *p_cut_coul)
|
||||
{
|
||||
*p_cut_coul = cut_coul;
|
||||
}
|
|
@ -0,0 +1,55 @@
|
|||
/* ----------------------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
http://lammps.sandia.gov, Sandia National Laboratories
|
||||
Steve Plimpton, sjplimp@sandia.gov
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifndef PAIR_COUL_LONG_H
|
||||
#define PAIR_COUL_LONG_H
|
||||
|
||||
#include "pair.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class PairCoulLong : public Pair {
|
||||
public:
|
||||
PairCoulLong(class LAMMPS *);
|
||||
~PairCoulLong();
|
||||
void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void single(int, int, int, int, double, double, double, int, One &);
|
||||
|
||||
void extract_long(double *);
|
||||
|
||||
private:
|
||||
double cut_coul,cut_coulsq;
|
||||
double *cut_respa;
|
||||
double g_ewald;
|
||||
|
||||
double tabinnersq;
|
||||
double *rtable,*drtable,*ftable,*dftable,*ctable,*dctable;
|
||||
double *etable,*detable,*ptable,*dptable,*vtable,*dvtable;
|
||||
int ncoulshiftbits,ncoulmask;
|
||||
|
||||
void allocate();
|
||||
void init_tables();
|
||||
void free_tables();
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
|
@ -27,8 +27,10 @@
|
|||
#include "update.h"
|
||||
#include "integrate.h"
|
||||
#include "respa.h"
|
||||
#include "memory.h"
|
||||
#include "neighbor.h"
|
||||
#include "neigh_list.h"
|
||||
#include "neigh_request.h"
|
||||
#include "memory.h"
|
||||
#include "error.h"
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
@ -80,22 +82,20 @@ PairLJCharmmCoulLong::~PairLJCharmmCoulLong()
|
|||
|
||||
void PairLJCharmmCoulLong::compute(int eflag, int vflag)
|
||||
{
|
||||
int i,j,k,numneigh,itype,jtype,itable;
|
||||
int i,j,ii,jj,inum,jnum,itype,jtype,itable;
|
||||
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fraction,table;
|
||||
double r,r2inv,r6inv,forcecoul,forcelj,fforce,factor_coul,factor_lj;
|
||||
double grij,expm2,prefactor,t,erfc;
|
||||
double factor,phicoul,philj,switch1,switch2;
|
||||
int *neighs;
|
||||
double **f;
|
||||
int *ilist,*jlist,*numneigh,**firstneigh;
|
||||
float rsq;
|
||||
int *int_rsq = (int *) &rsq;
|
||||
|
||||
eng_vdwl = eng_coul = 0.0;
|
||||
if (vflag) for (i = 0; i < 6; i++) virial[i] = 0.0;
|
||||
|
||||
if (vflag == 2) f = update->f_pair;
|
||||
else f = atom->f;
|
||||
double **x = atom->x;
|
||||
double **f = atom->f;
|
||||
double *q = atom->q;
|
||||
int *type = atom->type;
|
||||
int nlocal = atom->nlocal;
|
||||
|
@ -105,19 +105,25 @@ void PairLJCharmmCoulLong::compute(int eflag, int vflag)
|
|||
int newton_pair = force->newton_pair;
|
||||
double qqrd2e = force->qqrd2e;
|
||||
|
||||
inum = list->inum;
|
||||
ilist = list->ilist;
|
||||
numneigh = list->numneigh;
|
||||
firstneigh = list->firstneigh;
|
||||
|
||||
// loop over neighbors of my atoms
|
||||
|
||||
for (i = 0; i < nlocal; i++) {
|
||||
for (ii = 0; ii < inum; ii++) {
|
||||
i = ilist[ii];
|
||||
qtmp = q[i];
|
||||
xtmp = x[i][0];
|
||||
ytmp = x[i][1];
|
||||
ztmp = x[i][2];
|
||||
itype = type[i];
|
||||
neighs = neighbor->firstneigh[i];
|
||||
numneigh = neighbor->numneigh[i];
|
||||
jlist = firstneigh[i];
|
||||
jnum = numneigh[i];
|
||||
|
||||
for (k = 0; k < numneigh; k++) {
|
||||
j = neighs[k];
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
j = jlist[jj];
|
||||
|
||||
if (j < nall) factor_coul = factor_lj = 1.0;
|
||||
else {
|
||||
|
@ -226,14 +232,14 @@ void PairLJCharmmCoulLong::compute(int eflag, int vflag)
|
|||
|
||||
void PairLJCharmmCoulLong::compute_inner()
|
||||
{
|
||||
int i,j,k,numneigh,itype,jtype;
|
||||
int i,j,ii,jj,inum,jnum,itype,jtype;
|
||||
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
|
||||
double rsq,r2inv,r6inv,forcecoul,forcelj,fforce,factor_coul,factor_lj;
|
||||
double rsw;
|
||||
int *neighs;
|
||||
int *ilist,*jlist,*numneigh,**firstneigh;
|
||||
|
||||
double **f = atom->f;
|
||||
double **x = atom->x;
|
||||
double **f = atom->f;
|
||||
double *q = atom->q;
|
||||
int *type = atom->type;
|
||||
int nlocal = atom->nlocal;
|
||||
|
@ -243,6 +249,11 @@ void PairLJCharmmCoulLong::compute_inner()
|
|||
int newton_pair = force->newton_pair;
|
||||
double qqrd2e = force->qqrd2e;
|
||||
|
||||
inum = listinner->inum;
|
||||
ilist = listinner->ilist;
|
||||
numneigh = listinner->numneigh;
|
||||
firstneigh = listinner->firstneigh;
|
||||
|
||||
double cut_out_on = cut_respa[0];
|
||||
double cut_out_off = cut_respa[1];
|
||||
|
||||
|
@ -252,17 +263,18 @@ void PairLJCharmmCoulLong::compute_inner()
|
|||
|
||||
// loop over neighbors of my atoms
|
||||
|
||||
for (i = 0; i < nlocal; i++) {
|
||||
for (ii = 0; ii < inum; ii++) {
|
||||
i = ilist[ii];
|
||||
qtmp = q[i];
|
||||
xtmp = x[i][0];
|
||||
ytmp = x[i][1];
|
||||
ztmp = x[i][2];
|
||||
itype = type[i];
|
||||
neighs = neighbor->firstneigh_inner[i];
|
||||
numneigh = neighbor->numneigh_inner[i];
|
||||
jlist = firstneigh[i];
|
||||
jnum = numneigh[i];
|
||||
|
||||
for (k = 0; k < numneigh; k++) {
|
||||
j = neighs[k];
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
j = jlist[jj];
|
||||
|
||||
if (j < nall) factor_coul = factor_lj = 1.0;
|
||||
else {
|
||||
|
@ -309,15 +321,15 @@ void PairLJCharmmCoulLong::compute_inner()
|
|||
|
||||
void PairLJCharmmCoulLong::compute_middle()
|
||||
{
|
||||
int i,j,k,numneigh,itype,jtype;
|
||||
int i,j,ii,jj,inum,jnum,itype,jtype;
|
||||
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
|
||||
double rsq,r2inv,r6inv,forcecoul,forcelj,fforce,factor_coul,factor_lj;
|
||||
double philj,switch1,switch2;
|
||||
double rsw;
|
||||
int *neighs;
|
||||
int *ilist,*jlist,*numneigh,**firstneigh;
|
||||
|
||||
double **f = atom->f;
|
||||
double **x = atom->x;
|
||||
double **f = atom->f;
|
||||
double *q = atom->q;
|
||||
int *type = atom->type;
|
||||
int nlocal = atom->nlocal;
|
||||
|
@ -327,6 +339,11 @@ void PairLJCharmmCoulLong::compute_middle()
|
|||
int newton_pair = force->newton_pair;
|
||||
double qqrd2e = force->qqrd2e;
|
||||
|
||||
inum = listmiddle->inum;
|
||||
ilist = listmiddle->ilist;
|
||||
numneigh = listmiddle->numneigh;
|
||||
firstneigh = listmiddle->firstneigh;
|
||||
|
||||
double cut_in_off = cut_respa[0];
|
||||
double cut_in_on = cut_respa[1];
|
||||
double cut_out_on = cut_respa[2];
|
||||
|
@ -341,18 +358,19 @@ void PairLJCharmmCoulLong::compute_middle()
|
|||
|
||||
// loop over neighbors of my atoms
|
||||
|
||||
for (i = 0; i < nlocal; i++) {
|
||||
|
||||
for (ii = 0; ii < inum; ii++) {
|
||||
i = ilist[ii];
|
||||
qtmp = q[i];
|
||||
xtmp = x[i][0];
|
||||
ytmp = x[i][1];
|
||||
ztmp = x[i][2];
|
||||
itype = type[i];
|
||||
neighs = neighbor->firstneigh_middle[i];
|
||||
numneigh = neighbor->numneigh_middle[i];
|
||||
|
||||
for (k = 0; k < numneigh; k++) {
|
||||
j = neighs[k];
|
||||
jlist = firstneigh[i];
|
||||
jnum = numneigh[i];
|
||||
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
j = jlist[jj];
|
||||
|
||||
if (j < nall) factor_coul = factor_lj = 1.0;
|
||||
else {
|
||||
|
@ -410,21 +428,21 @@ void PairLJCharmmCoulLong::compute_middle()
|
|||
|
||||
void PairLJCharmmCoulLong::compute_outer(int eflag, int vflag)
|
||||
{
|
||||
int i,j,k,numneigh,itype,jtype,itable;
|
||||
int i,j,ii,jj,inum,jnum,itype,jtype,itable;
|
||||
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fraction,table;
|
||||
double r,r2inv,r6inv,forcecoul,forcelj,fforce,factor_coul,factor_lj;
|
||||
double grij,expm2,prefactor,t,erfc;
|
||||
double factor,phicoul,philj,switch1,switch2;
|
||||
double rsw;
|
||||
int *neighs;
|
||||
int *ilist,*jlist,*numneigh,**firstneigh;
|
||||
float rsq;
|
||||
int *int_rsq = (int *) &rsq;
|
||||
|
||||
eng_vdwl = eng_coul = 0.0;
|
||||
if (vflag) for (i = 0; i < 6; i++) virial[i] = 0.0;
|
||||
|
||||
double **f = atom->f;
|
||||
double **x = atom->x;
|
||||
double **f = atom->f;
|
||||
double *q = atom->q;
|
||||
int *type = atom->type;
|
||||
int nlocal = atom->nlocal;
|
||||
|
@ -434,6 +452,11 @@ void PairLJCharmmCoulLong::compute_outer(int eflag, int vflag)
|
|||
int newton_pair = force->newton_pair;
|
||||
double qqrd2e = force->qqrd2e;
|
||||
|
||||
inum = listouter->inum;
|
||||
ilist = listouter->ilist;
|
||||
numneigh = listouter->numneigh;
|
||||
firstneigh = listouter->firstneigh;
|
||||
|
||||
double cut_in_off = cut_respa[2];
|
||||
double cut_in_on = cut_respa[3];
|
||||
|
||||
|
@ -443,18 +466,18 @@ void PairLJCharmmCoulLong::compute_outer(int eflag, int vflag)
|
|||
|
||||
// loop over neighbors of my atoms
|
||||
|
||||
for (i = 0; i < nlocal; i++) {
|
||||
|
||||
for (ii = 0; ii < inum; ii++) {
|
||||
i = ilist[ii];
|
||||
qtmp = q[i];
|
||||
xtmp = x[i][0];
|
||||
ytmp = x[i][1];
|
||||
ztmp = x[i][2];
|
||||
itype = type[i];
|
||||
neighs = neighbor->firstneigh[i];
|
||||
numneigh = neighbor->numneigh[i];
|
||||
|
||||
for (k = 0; k < numneigh; k++) {
|
||||
j = neighs[k];
|
||||
jlist = firstneigh[i];
|
||||
jnum = numneigh[i];
|
||||
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
j = jlist[jj];
|
||||
|
||||
if (j < nall) factor_coul = factor_lj = 1.0;
|
||||
else {
|
||||
|
@ -703,44 +726,6 @@ void PairLJCharmmCoulLong::coeff(int narg, char **arg)
|
|||
if (count == 0) error->all("Incorrect args for pair coefficients");
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
init for one type pair i,j and corresponding j,i
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double PairLJCharmmCoulLong::init_one(int i, int j)
|
||||
{
|
||||
// always mix arithmetically
|
||||
|
||||
if (setflag[i][j] == 0) {
|
||||
epsilon[i][j] = sqrt(epsilon[i][i]*epsilon[j][j]);
|
||||
sigma[i][j] = 0.5 * (sigma[i][i] + sigma[j][j]);
|
||||
eps14[i][j] = sqrt(eps14[i][i]*eps14[j][j]);
|
||||
sigma14[i][j] = 0.5 * (sigma14[i][i] + sigma14[j][j]);
|
||||
}
|
||||
|
||||
double cut = MAX(cut_lj,cut_coul);
|
||||
|
||||
lj1[i][j] = 48.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
|
||||
lj2[i][j] = 24.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
|
||||
lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
|
||||
lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
|
||||
lj14_1[i][j] = 48.0 * eps14[i][j] * pow(sigma14[i][j],12.0);
|
||||
lj14_2[i][j] = 24.0 * eps14[i][j] * pow(sigma14[i][j],6.0);
|
||||
lj14_3[i][j] = 4.0 * eps14[i][j] * pow(sigma14[i][j],12.0);
|
||||
lj14_4[i][j] = 4.0 * eps14[i][j] * pow(sigma14[i][j],6.0);
|
||||
|
||||
lj1[j][i] = lj1[i][j];
|
||||
lj2[j][i] = lj2[i][j];
|
||||
lj3[j][i] = lj3[i][j];
|
||||
lj4[j][i] = lj4[i][j];
|
||||
lj14_1[j][i] = lj14_1[i][j];
|
||||
lj14_2[j][i] = lj14_2[i][j];
|
||||
lj14_3[j][i] = lj14_3[i][j];
|
||||
lj14_4[j][i] = lj14_4[i][j];
|
||||
|
||||
return cut;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
init specific to this pair style
|
||||
------------------------------------------------------------------------- */
|
||||
|
@ -750,6 +735,42 @@ void PairLJCharmmCoulLong::init_style()
|
|||
if (!atom->q_flag)
|
||||
error->all("Pair style lj/charmm/coul/long requires atom attribute q");
|
||||
|
||||
// request regular or rRESPA neighbor lists
|
||||
|
||||
int irequest;
|
||||
|
||||
if (update->whichflag == 0 && strcmp(update->integrate_style,"respa") == 0) {
|
||||
int respa = 0;
|
||||
if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
|
||||
if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
|
||||
|
||||
if (respa == 0) irequest = neighbor->request(this);
|
||||
else if (respa == 1) {
|
||||
irequest = neighbor->request(this);
|
||||
neighbor->requests[irequest]->id = 1;
|
||||
neighbor->requests[irequest]->half = 0;
|
||||
neighbor->requests[irequest]->respainner = 1;
|
||||
irequest = neighbor->request(this);
|
||||
neighbor->requests[irequest]->id = 3;
|
||||
neighbor->requests[irequest]->half = 0;
|
||||
neighbor->requests[irequest]->respaouter = 1;
|
||||
} else {
|
||||
irequest = neighbor->request(this);
|
||||
neighbor->requests[irequest]->id = 1;
|
||||
neighbor->requests[irequest]->half = 0;
|
||||
neighbor->requests[irequest]->respainner = 1;
|
||||
irequest = neighbor->request(this);
|
||||
neighbor->requests[irequest]->id = 2;
|
||||
neighbor->requests[irequest]->half = 0;
|
||||
neighbor->requests[irequest]->respamiddle = 1;
|
||||
irequest = neighbor->request(this);
|
||||
neighbor->requests[irequest]->id = 3;
|
||||
neighbor->requests[irequest]->half = 0;
|
||||
neighbor->requests[irequest]->respaouter = 1;
|
||||
}
|
||||
|
||||
} else irequest = neighbor->request(this);
|
||||
|
||||
// require cut_lj_inner < cut_lj
|
||||
|
||||
if (cut_lj_inner >= cut_lj)
|
||||
|
@ -793,6 +814,57 @@ void PairLJCharmmCoulLong::init_style()
|
|||
if (ncoultablebits) init_tables();
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
neighbor callback to inform pair style of neighbor list to use
|
||||
regular or rRESPA
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairLJCharmmCoulLong::init_list(int id, NeighList *ptr)
|
||||
{
|
||||
if (id == 0) list = ptr;
|
||||
else if (id == 1) listinner = ptr;
|
||||
else if (id == 2) listmiddle = ptr;
|
||||
else if (id == 3) listouter = ptr;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
init for one type pair i,j and corresponding j,i
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double PairLJCharmmCoulLong::init_one(int i, int j)
|
||||
{
|
||||
// always mix arithmetically
|
||||
|
||||
if (setflag[i][j] == 0) {
|
||||
epsilon[i][j] = sqrt(epsilon[i][i]*epsilon[j][j]);
|
||||
sigma[i][j] = 0.5 * (sigma[i][i] + sigma[j][j]);
|
||||
eps14[i][j] = sqrt(eps14[i][i]*eps14[j][j]);
|
||||
sigma14[i][j] = 0.5 * (sigma14[i][i] + sigma14[j][j]);
|
||||
}
|
||||
|
||||
double cut = MAX(cut_lj,cut_coul);
|
||||
|
||||
lj1[i][j] = 48.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
|
||||
lj2[i][j] = 24.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
|
||||
lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
|
||||
lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
|
||||
lj14_1[i][j] = 48.0 * eps14[i][j] * pow(sigma14[i][j],12.0);
|
||||
lj14_2[i][j] = 24.0 * eps14[i][j] * pow(sigma14[i][j],6.0);
|
||||
lj14_3[i][j] = 4.0 * eps14[i][j] * pow(sigma14[i][j],12.0);
|
||||
lj14_4[i][j] = 4.0 * eps14[i][j] * pow(sigma14[i][j],6.0);
|
||||
|
||||
lj1[j][i] = lj1[i][j];
|
||||
lj2[j][i] = lj2[i][j];
|
||||
lj3[j][i] = lj3[i][j];
|
||||
lj4[j][i] = lj4[i][j];
|
||||
lj14_1[j][i] = lj14_1[i][j];
|
||||
lj14_2[j][i] = lj14_2[i][j];
|
||||
lj14_3[j][i] = lj14_3[i][j];
|
||||
lj14_4[j][i] = lj14_4[i][j];
|
||||
|
||||
return cut;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
setup force tables used in compute routines
|
||||
------------------------------------------------------------------------- */
|
||||
|
|
|
@ -25,8 +25,9 @@ class PairLJCharmmCoulLong : public Pair {
|
|||
void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
void init_style();
|
||||
void init_list(int, class NeighList *);
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
|
|
|
@ -27,8 +27,10 @@
|
|||
#include "update.h"
|
||||
#include "integrate.h"
|
||||
#include "respa.h"
|
||||
#include "memory.h"
|
||||
#include "neighbor.h"
|
||||
#include "neigh_list.h"
|
||||
#include "neigh_request.h"
|
||||
#include "memory.h"
|
||||
#include "error.h"
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
@ -77,22 +79,20 @@ PairLJCutCoulLong::~PairLJCutCoulLong()
|
|||
|
||||
void PairLJCutCoulLong::compute(int eflag, int vflag)
|
||||
{
|
||||
int i,j,k,numneigh,itype,jtype,itable;
|
||||
int i,j,ii,jj,inum,jnum,itype,jtype,itable;
|
||||
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fraction,table;
|
||||
double r,r2inv,r6inv,forcecoul,forcelj,fforce,factor_coul,factor_lj;
|
||||
double grij,expm2,prefactor,t,erfc;
|
||||
double factor,phicoul,philj;
|
||||
int *neighs;
|
||||
double **f;
|
||||
int *ilist,*jlist,*numneigh,**firstneigh;
|
||||
float rsq;
|
||||
int *int_rsq = (int *) &rsq;
|
||||
|
||||
eng_vdwl = eng_coul = 0.0;
|
||||
if (vflag) for (i = 0; i < 6; i++) virial[i] = 0.0;
|
||||
|
||||
if (vflag == 2) f = update->f_pair;
|
||||
else f = atom->f;
|
||||
double **x = atom->x;
|
||||
double **f = atom->f;
|
||||
double *q = atom->q;
|
||||
int *type = atom->type;
|
||||
int nlocal = atom->nlocal;
|
||||
|
@ -102,19 +102,25 @@ void PairLJCutCoulLong::compute(int eflag, int vflag)
|
|||
int newton_pair = force->newton_pair;
|
||||
double qqrd2e = force->qqrd2e;
|
||||
|
||||
inum = list->inum;
|
||||
ilist = list->ilist;
|
||||
numneigh = list->numneigh;
|
||||
firstneigh = list->firstneigh;
|
||||
|
||||
// loop over neighbors of my atoms
|
||||
|
||||
for (i = 0; i < nlocal; i++) {
|
||||
for (ii = 0; ii < inum; ii++) {
|
||||
i = ilist[ii];
|
||||
qtmp = q[i];
|
||||
xtmp = x[i][0];
|
||||
ytmp = x[i][1];
|
||||
ztmp = x[i][2];
|
||||
itype = type[i];
|
||||
neighs = neighbor->firstneigh[i];
|
||||
numneigh = neighbor->numneigh[i];
|
||||
jlist = firstneigh[i];
|
||||
jnum = numneigh[i];
|
||||
|
||||
for (k = 0; k < numneigh; k++) {
|
||||
j = neighs[k];
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
j = jlist[jj];
|
||||
|
||||
if (j < nall) factor_coul = factor_lj = 1.0;
|
||||
else {
|
||||
|
@ -211,14 +217,14 @@ void PairLJCutCoulLong::compute(int eflag, int vflag)
|
|||
|
||||
void PairLJCutCoulLong::compute_inner()
|
||||
{
|
||||
int i,j,k,numneigh,itype,jtype;
|
||||
int i,j,ii,jj,inum,jnum,itype,jtype;
|
||||
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
|
||||
double rsq,r2inv,r6inv,forcecoul,forcelj,fforce,factor_coul,factor_lj;
|
||||
double rsw;
|
||||
int *neighs;
|
||||
int *ilist,*jlist,*numneigh,**firstneigh;
|
||||
|
||||
double **f = atom->f;
|
||||
double **x = atom->x;
|
||||
double **f = atom->f;
|
||||
double *q = atom->q;
|
||||
int *type = atom->type;
|
||||
int nlocal = atom->nlocal;
|
||||
|
@ -228,6 +234,11 @@ void PairLJCutCoulLong::compute_inner()
|
|||
int newton_pair = force->newton_pair;
|
||||
double qqrd2e = force->qqrd2e;
|
||||
|
||||
inum = listinner->inum;
|
||||
ilist = listinner->ilist;
|
||||
numneigh = listinner->numneigh;
|
||||
firstneigh = listinner->firstneigh;
|
||||
|
||||
double cut_out_on = cut_respa[0];
|
||||
double cut_out_off = cut_respa[1];
|
||||
|
||||
|
@ -237,17 +248,18 @@ void PairLJCutCoulLong::compute_inner()
|
|||
|
||||
// loop over neighbors of my atoms
|
||||
|
||||
for (i = 0; i < nlocal; i++) {
|
||||
for (ii = 0; ii < inum; ii++) {
|
||||
i = ilist[ii];
|
||||
qtmp = q[i];
|
||||
xtmp = x[i][0];
|
||||
ytmp = x[i][1];
|
||||
ztmp = x[i][2];
|
||||
itype = type[i];
|
||||
neighs = neighbor->firstneigh_inner[i];
|
||||
numneigh = neighbor->numneigh_inner[i];
|
||||
jlist = firstneigh[i];
|
||||
jnum = numneigh[i];
|
||||
|
||||
for (k = 0; k < numneigh; k++) {
|
||||
j = neighs[k];
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
j = jlist[jj];
|
||||
|
||||
if (j < nall) factor_coul = factor_lj = 1.0;
|
||||
else {
|
||||
|
@ -295,14 +307,14 @@ void PairLJCutCoulLong::compute_inner()
|
|||
|
||||
void PairLJCutCoulLong::compute_middle()
|
||||
{
|
||||
int i,j,k,numneigh,itype,jtype;
|
||||
int i,j,ii,jj,inum,jnum,itype,jtype;
|
||||
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
|
||||
double rsq,r2inv,r6inv,forcecoul,forcelj,fforce,factor_coul,factor_lj;
|
||||
double rsw;
|
||||
int *neighs;
|
||||
int *ilist,*jlist,*numneigh,**firstneigh;
|
||||
|
||||
double **f = atom->f;
|
||||
double **x = atom->x;
|
||||
double **f = atom->f;
|
||||
double *q = atom->q;
|
||||
int *type = atom->type;
|
||||
int nlocal = atom->nlocal;
|
||||
|
@ -312,6 +324,11 @@ void PairLJCutCoulLong::compute_middle()
|
|||
int newton_pair = force->newton_pair;
|
||||
double qqrd2e = force->qqrd2e;
|
||||
|
||||
inum = listmiddle->inum;
|
||||
ilist = listmiddle->ilist;
|
||||
numneigh = listmiddle->numneigh;
|
||||
firstneigh = listmiddle->firstneigh;
|
||||
|
||||
double cut_in_off = cut_respa[0];
|
||||
double cut_in_on = cut_respa[1];
|
||||
double cut_out_on = cut_respa[2];
|
||||
|
@ -326,17 +343,18 @@ void PairLJCutCoulLong::compute_middle()
|
|||
|
||||
// loop over neighbors of my atoms
|
||||
|
||||
for (i = 0; i < nlocal; i++) {
|
||||
for (ii = 0; ii < inum; ii++) {
|
||||
i = ilist[ii];
|
||||
qtmp = q[i];
|
||||
xtmp = x[i][0];
|
||||
ytmp = x[i][1];
|
||||
ztmp = x[i][2];
|
||||
itype = type[i];
|
||||
neighs = neighbor->firstneigh_middle[i];
|
||||
numneigh = neighbor->numneigh_middle[i];
|
||||
jlist = firstneigh[i];
|
||||
jnum = numneigh[i];
|
||||
|
||||
for (k = 0; k < numneigh; k++) {
|
||||
j = neighs[k];
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
j = jlist[jj];
|
||||
|
||||
if (j < nall) factor_coul = factor_lj = 1.0;
|
||||
else {
|
||||
|
@ -388,21 +406,21 @@ void PairLJCutCoulLong::compute_middle()
|
|||
|
||||
void PairLJCutCoulLong::compute_outer(int eflag, int vflag)
|
||||
{
|
||||
int i,j,k,numneigh,itype,jtype,itable;
|
||||
int i,j,ii,jj,inum,jnum,itype,jtype,itable;
|
||||
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fraction,table;
|
||||
double r,r2inv,r6inv,forcecoul,forcelj,fforce,factor_coul,factor_lj;
|
||||
double grij,expm2,prefactor,t,erfc;
|
||||
double factor,phicoul,philj;
|
||||
double rsw;
|
||||
int *neighs;
|
||||
int *ilist,*jlist,*numneigh,**firstneigh;
|
||||
float rsq;
|
||||
int *int_rsq = (int *) &rsq;
|
||||
|
||||
eng_vdwl = eng_coul = 0.0;
|
||||
if (vflag) for (i = 0; i < 6; i++) virial[i] = 0.0;
|
||||
|
||||
double **f = atom->f;
|
||||
double **x = atom->x;
|
||||
double **f = atom->f;
|
||||
double *q = atom->q;
|
||||
int *type = atom->type;
|
||||
int nlocal = atom->nlocal;
|
||||
|
@ -412,6 +430,11 @@ void PairLJCutCoulLong::compute_outer(int eflag, int vflag)
|
|||
int newton_pair = force->newton_pair;
|
||||
double qqrd2e = force->qqrd2e;
|
||||
|
||||
inum = listouter->inum;
|
||||
ilist = listouter->ilist;
|
||||
numneigh = listouter->numneigh;
|
||||
firstneigh = listouter->firstneigh;
|
||||
|
||||
double cut_in_off = cut_respa[2];
|
||||
double cut_in_on = cut_respa[3];
|
||||
|
||||
|
@ -421,18 +444,18 @@ void PairLJCutCoulLong::compute_outer(int eflag, int vflag)
|
|||
|
||||
// loop over neighbors of my atoms
|
||||
|
||||
for (i = 0; i < nlocal; i++) {
|
||||
|
||||
for (ii = 0; ii < inum; ii++) {
|
||||
i = ilist[ii];
|
||||
qtmp = q[i];
|
||||
xtmp = x[i][0];
|
||||
ytmp = x[i][1];
|
||||
ztmp = x[i][2];
|
||||
itype = type[i];
|
||||
neighs = neighbor->firstneigh[i];
|
||||
numneigh = neighbor->numneigh[i];
|
||||
jlist = firstneigh[i];
|
||||
jnum = numneigh[i];
|
||||
|
||||
for (k = 0; k < numneigh; k++) {
|
||||
j = neighs[k];
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
j = jlist[jj];
|
||||
|
||||
if (j < nall) factor_coul = factor_lj = 1.0;
|
||||
else {
|
||||
|
@ -650,6 +673,95 @@ void PairLJCutCoulLong::coeff(int narg, char **arg)
|
|||
if (count == 0) error->all("Incorrect args for pair coefficients");
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
init specific to this pair style
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairLJCutCoulLong::init_style()
|
||||
{
|
||||
int i,j;
|
||||
|
||||
if (!atom->q_flag)
|
||||
error->all("Pair style lj/cut/coul/long requires atom attribute q");
|
||||
|
||||
// request regular or rRESPA neighbor lists
|
||||
|
||||
int irequest;
|
||||
|
||||
if (update->whichflag == 0 && strcmp(update->integrate_style,"respa") == 0) {
|
||||
int respa = 0;
|
||||
if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
|
||||
if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
|
||||
|
||||
if (respa == 0) irequest = neighbor->request(this);
|
||||
else if (respa == 1) {
|
||||
irequest = neighbor->request(this);
|
||||
neighbor->requests[irequest]->id = 1;
|
||||
neighbor->requests[irequest]->half = 0;
|
||||
neighbor->requests[irequest]->respainner = 1;
|
||||
irequest = neighbor->request(this);
|
||||
neighbor->requests[irequest]->id = 3;
|
||||
neighbor->requests[irequest]->half = 0;
|
||||
neighbor->requests[irequest]->respaouter = 1;
|
||||
} else {
|
||||
irequest = neighbor->request(this);
|
||||
neighbor->requests[irequest]->id = 1;
|
||||
neighbor->requests[irequest]->half = 0;
|
||||
neighbor->requests[irequest]->respainner = 1;
|
||||
irequest = neighbor->request(this);
|
||||
neighbor->requests[irequest]->id = 2;
|
||||
neighbor->requests[irequest]->half = 0;
|
||||
neighbor->requests[irequest]->respamiddle = 1;
|
||||
irequest = neighbor->request(this);
|
||||
neighbor->requests[irequest]->id = 3;
|
||||
neighbor->requests[irequest]->half = 0;
|
||||
neighbor->requests[irequest]->respaouter = 1;
|
||||
}
|
||||
|
||||
} else irequest = neighbor->request(this);
|
||||
|
||||
cut_coulsq = cut_coul * cut_coul;
|
||||
|
||||
// set & error check interior rRESPA cutoffs
|
||||
|
||||
if (strcmp(update->integrate_style,"respa") == 0) {
|
||||
if (((Respa *) update->integrate)->level_inner >= 0) {
|
||||
cut_respa = ((Respa *) update->integrate)->cutoff;
|
||||
for (i = 1; i <= atom->ntypes; i++)
|
||||
for (j = i; j <= atom->ntypes; j++)
|
||||
if (MIN(cut_lj[i][j],cut_coul) < cut_respa[3])
|
||||
error->all("Pair cutoff < Respa interior cutoff");
|
||||
}
|
||||
} else cut_respa = NULL;
|
||||
|
||||
// insure use of KSpace long-range solver, set g_ewald
|
||||
|
||||
if (force->kspace == NULL)
|
||||
error->all("Pair style is incompatible with KSpace style");
|
||||
else if (strcmp(force->kspace_style,"ewald") == 0)
|
||||
g_ewald = force->kspace->g_ewald;
|
||||
else if (strcmp(force->kspace_style,"pppm") == 0)
|
||||
g_ewald = force->kspace->g_ewald;
|
||||
else error->all("Pair style is incompatible with KSpace style");
|
||||
|
||||
// setup force tables
|
||||
|
||||
if (ncoultablebits) init_tables();
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
neighbor callback to inform pair style of neighbor list to use
|
||||
regular or rRESPA
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairLJCutCoulLong::init_list(int id, NeighList *ptr)
|
||||
{
|
||||
if (id == 0) list = ptr;
|
||||
else if (id == 1) listinner = ptr;
|
||||
else if (id == 2) listmiddle = ptr;
|
||||
else if (id == 3) listouter = ptr;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
init for one type pair i,j and corresponding j,i
|
||||
------------------------------------------------------------------------- */
|
||||
|
@ -713,46 +825,6 @@ double PairLJCutCoulLong::init_one(int i, int j)
|
|||
return cut;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
init specific to this pair style
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairLJCutCoulLong::init_style()
|
||||
{
|
||||
int i,j;
|
||||
|
||||
if (!atom->q_flag)
|
||||
error->all("Pair style lj/cut/coul/long requires atom attribute q");
|
||||
|
||||
cut_coulsq = cut_coul * cut_coul;
|
||||
|
||||
// set & error check interior rRESPA cutoffs
|
||||
|
||||
if (strcmp(update->integrate_style,"respa") == 0) {
|
||||
if (((Respa *) update->integrate)->level_inner >= 0) {
|
||||
cut_respa = ((Respa *) update->integrate)->cutoff;
|
||||
for (i = 1; i <= atom->ntypes; i++)
|
||||
for (j = i; j <= atom->ntypes; j++)
|
||||
if (MIN(cut_lj[i][j],cut_coul) < cut_respa[3])
|
||||
error->all("Pair cutoff < Respa interior cutoff");
|
||||
}
|
||||
} else cut_respa = NULL;
|
||||
|
||||
// insure use of KSpace long-range solver, set g_ewald
|
||||
|
||||
if (force->kspace == NULL)
|
||||
error->all("Pair style is incompatible with KSpace style");
|
||||
else if (strcmp(force->kspace_style,"ewald") == 0)
|
||||
g_ewald = force->kspace->g_ewald;
|
||||
else if (strcmp(force->kspace_style,"pppm") == 0)
|
||||
g_ewald = force->kspace->g_ewald;
|
||||
else error->all("Pair style is incompatible with KSpace style");
|
||||
|
||||
// setup force tables
|
||||
|
||||
if (ncoultablebits) init_tables();
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
setup force tables used in compute routines
|
||||
------------------------------------------------------------------------- */
|
||||
|
|
|
@ -25,8 +25,9 @@ class PairLJCutCoulLong : public Pair {
|
|||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
virtual void init_style();
|
||||
void init_list(int, class NeighList *);
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
virtual void write_restart_settings(FILE *);
|
||||
|
|
|
@ -29,8 +29,10 @@
|
|||
#include "kspace.h"
|
||||
#include "update.h"
|
||||
#include "respa.h"
|
||||
#include "memory.h"
|
||||
#include "neighbor.h"
|
||||
#include "neigh_list.h"
|
||||
#include "neigh_request.h"
|
||||
#include "memory.h"
|
||||
#include "error.h"
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
@ -58,7 +60,7 @@ PairLJCutCoulLongTIP4P::PairLJCutCoulLongTIP4P(LAMMPS *lmp) :
|
|||
|
||||
void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
|
||||
{
|
||||
int i,j,k,numneigh,itype,jtype,itable;
|
||||
int i,j,ii,jj,inum,jnum,itype,jtype,itable;
|
||||
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fraction,table;
|
||||
double delx1,dely1,delz1,delx2,dely2,delz2,delx3,dely3,delz3;
|
||||
double r,r2inv,r6inv,forcecoul,forcelj,cforce,negforce;
|
||||
|
@ -69,7 +71,7 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
|
|||
double xiM[3],xjM[3];
|
||||
double *x1,*x2;
|
||||
double fO[3],fH[3];
|
||||
int *neighs;
|
||||
int *ilist,*jlist,*numneigh,**firstneigh;
|
||||
double **f;
|
||||
float rsq;
|
||||
int *int_rsq = (int *) &rsq;
|
||||
|
@ -78,7 +80,8 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
|
|||
if (vflag) for (i = 0; i < 6; i++) virial[i] = tvirial[i] = 0.0;
|
||||
|
||||
if (vflag == 2) {
|
||||
f = update->f_pair;
|
||||
//f = update->f_pair;
|
||||
f = atom->f;
|
||||
tf = atom->f;
|
||||
}
|
||||
else f = atom->f;
|
||||
|
@ -91,9 +94,15 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
|
|||
double *special_lj = force->special_lj;
|
||||
double qqrd2e = force->qqrd2e;
|
||||
|
||||
inum = list->inum;
|
||||
ilist = list->ilist;
|
||||
numneigh = list->numneigh;
|
||||
firstneigh = list->firstneigh;
|
||||
|
||||
// loop over neighbors of my atoms
|
||||
|
||||
for (i = 0; i < nlocal; i++) {
|
||||
for (ii = 0; ii < inum; ii++) {
|
||||
i = ilist[ii];
|
||||
qtmp = q[i];
|
||||
xtmp = x[i][0];
|
||||
ytmp = x[i][1];
|
||||
|
@ -103,11 +112,11 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
|
|||
find_M(i,iH1,iH2,xiM);
|
||||
x1 = xiM;
|
||||
} else x1 = x[i];
|
||||
neighs = neighbor->firstneigh[i];
|
||||
numneigh = neighbor->numneigh[i];
|
||||
jlist = firstneigh[i];
|
||||
jnum = numneigh[i];
|
||||
|
||||
for (k = 0; k < numneigh; k++) {
|
||||
j = neighs[k];
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
j = jlist[jj];
|
||||
|
||||
if (j < nall) factor_coul = factor_lj = 1.0;
|
||||
else {
|
||||
|
@ -281,12 +290,12 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
|
|||
tf[j][1] -= dely * cforce;
|
||||
tf[j][2] -= delz * cforce;
|
||||
|
||||
tvirial[0] += 0.5 * (delx * delx * cforce);
|
||||
tvirial[1] += 0.5 * (dely * dely * cforce);
|
||||
tvirial[2] += 0.5 * (delz * delz * cforce);
|
||||
tvirial[3] += 0.5 * (dely * delx * cforce);
|
||||
tvirial[4] += 0.5 * (delz * delx * cforce);
|
||||
tvirial[5] += 0.5 * (delz * dely * cforce);
|
||||
tvirial[0] += 0.5 * delx * delx * cforce;
|
||||
tvirial[1] += 0.5 * dely * dely * cforce;
|
||||
tvirial[2] += 0.5 * delz * delz * cforce;
|
||||
tvirial[3] += 0.5 * dely * delx * cforce;
|
||||
tvirial[4] += 0.5 * delz * delx * cforce;
|
||||
tvirial[5] += 0.5 * delz * dely * cforce;
|
||||
}
|
||||
|
||||
} else {
|
||||
|
@ -413,6 +422,42 @@ void PairLJCutCoulLongTIP4P::init_style()
|
|||
if (!atom->q_flag)
|
||||
error->all("Pair style lj/cut/coul/long/tip4p requires atom attribute q");
|
||||
|
||||
// request regular or rRESPA neighbor lists
|
||||
|
||||
int irequest;
|
||||
|
||||
if (update->whichflag == 0 && strcmp(update->integrate_style,"respa") == 0) {
|
||||
int respa = 0;
|
||||
if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
|
||||
if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
|
||||
|
||||
if (respa == 0) irequest = neighbor->request(this);
|
||||
else if (respa == 1) {
|
||||
irequest = neighbor->request(this);
|
||||
neighbor->requests[irequest]->id = 1;
|
||||
neighbor->requests[irequest]->half = 0;
|
||||
neighbor->requests[irequest]->respainner = 1;
|
||||
irequest = neighbor->request(this);
|
||||
neighbor->requests[irequest]->id = 3;
|
||||
neighbor->requests[irequest]->half = 0;
|
||||
neighbor->requests[irequest]->respaouter = 1;
|
||||
} else {
|
||||
irequest = neighbor->request(this);
|
||||
neighbor->requests[irequest]->id = 1;
|
||||
neighbor->requests[irequest]->half = 0;
|
||||
neighbor->requests[irequest]->respainner = 1;
|
||||
irequest = neighbor->request(this);
|
||||
neighbor->requests[irequest]->id = 2;
|
||||
neighbor->requests[irequest]->half = 0;
|
||||
neighbor->requests[irequest]->respamiddle = 1;
|
||||
irequest = neighbor->request(this);
|
||||
neighbor->requests[irequest]->id = 3;
|
||||
neighbor->requests[irequest]->half = 0;
|
||||
neighbor->requests[irequest]->respaouter = 1;
|
||||
}
|
||||
|
||||
} else irequest = neighbor->request(this);
|
||||
|
||||
cut_coulsq = cut_coul * cut_coul;
|
||||
|
||||
// set & error check interior rRESPA cutoffs
|
||||
|
|
|
@ -25,6 +25,7 @@ KSpaceStyle(pppm/tip4p,PPPMTIP4P)
|
|||
|
||||
#ifdef PairInclude
|
||||
#include "pair_buck_coul_long.h"
|
||||
#include "pair_coul_long.h"
|
||||
#include "pair_lj_cut_coul_long.h"
|
||||
#include "pair_lj_cut_coul_long_tip4p.h"
|
||||
#include "pair_lj_charmm_coul_long.h"
|
||||
|
@ -32,6 +33,7 @@ KSpaceStyle(pppm/tip4p,PPPMTIP4P)
|
|||
|
||||
#ifdef PairClass
|
||||
PairStyle(buck/coul/long,PairBuckCoulLong)
|
||||
PairStyle(coul/long,PairCoulLong)
|
||||
PairStyle(lj/cut/coul/long,PairLJCutCoulLong)
|
||||
PairStyle(lj/cut/coul/long/tip4p,PairLJCutCoulLongTIP4P)
|
||||
PairStyle(lj/charmm/coul/long,PairLJCharmmCoulLong)
|
||||
|
|
Loading…
Reference in New Issue