git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10282 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -101,7 +101,7 @@ MSM::MSM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg)
|
||||
|
||||
peratom_allocate_flag = 0;
|
||||
|
||||
order = 8;
|
||||
order = 10;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
@ -254,57 +254,6 @@ void MSM::init()
|
||||
}
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
estimate cutoff for a given grid spacing and error
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double MSM::estimate_cutoff(double h, double prd)
|
||||
{
|
||||
double a;
|
||||
int p = order - 1;
|
||||
|
||||
double Mp,cprime,error_scaling;
|
||||
Mp = cprime = error_scaling = 1;
|
||||
// Mp values from Table 5.1 of Hardy's thesis
|
||||
// cprime values from equation 4.17 of Hardy's thesis
|
||||
// error scaling from empirical fitting to convert to rms force errors
|
||||
if (p == 3) {
|
||||
Mp = 9;
|
||||
cprime = 1.0/6.0;
|
||||
error_scaling = 0.39189561;
|
||||
} else if (p == 5) {
|
||||
Mp = 825;
|
||||
cprime = 1.0/30.0;
|
||||
error_scaling = 0.150829428;
|
||||
} else if (p == 7) {
|
||||
Mp = 130095;
|
||||
cprime = 1.0/140.0;
|
||||
error_scaling = 0.049632967;
|
||||
} else if (p == 9) {
|
||||
Mp = 34096545;
|
||||
cprime = 1.0/630.0;
|
||||
error_scaling = 0.013520855;
|
||||
} else {
|
||||
error->all(FLERR,"MSM order must be 4, 6, 8, or 10");
|
||||
}
|
||||
|
||||
// equation 4.1 from Hardy's thesis
|
||||
double C_p = 4.0*cprime*Mp/3.0;
|
||||
|
||||
// use empirical parameters to convert to rms force errors
|
||||
C_p *= error_scaling;
|
||||
|
||||
// equation 3.200 from Hardy's thesis
|
||||
a = C_p*pow(h,(p-1))/accuracy;
|
||||
|
||||
// include dependency of error on other terms
|
||||
a *= q2/(prd*sqrt(double(atom->natoms)));
|
||||
|
||||
a = pow(a,1.0/double(p));
|
||||
|
||||
return a;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
estimate 1d grid RMS force error for MSM
|
||||
------------------------------------------------------------------------- */
|
||||
@ -340,7 +289,7 @@ double MSM::estimate_1d_error(double h, double prd)
|
||||
}
|
||||
|
||||
// equation 4.1 from Hardy's thesis
|
||||
double C_p = 4.0*cprime*Mp/3.0;
|
||||
C_p = 4.0*cprime*Mp/3.0;
|
||||
|
||||
// use empirical parameters to convert to rms force errors
|
||||
C_p *= error_scaling;
|
||||
@ -676,6 +625,7 @@ void MSM::allocate()
|
||||
{
|
||||
// interpolation coeffs
|
||||
|
||||
order_allocated = order;
|
||||
memory->create2d_offset(phi1d,3,-order,order,"msm:phi1d");
|
||||
memory->create2d_offset(dphi1d,3,-order,order,"msm:dphi1d");
|
||||
|
||||
@ -719,8 +669,8 @@ void MSM::allocate()
|
||||
|
||||
void MSM::deallocate()
|
||||
{
|
||||
memory->destroy2d_offset(phi1d,-order);
|
||||
memory->destroy2d_offset(dphi1d,-order);
|
||||
memory->destroy2d_offset(phi1d,-order_allocated);
|
||||
memory->destroy2d_offset(dphi1d,-order_allocated);
|
||||
|
||||
if (cg_all) delete cg_all;
|
||||
|
||||
@ -1012,28 +962,6 @@ void MSM::set_grid_global()
|
||||
nz_max = nz_msm_max;
|
||||
}
|
||||
|
||||
// adjust Coulombic cutoff to give desired error (if requested)
|
||||
|
||||
if (adjust_cutoff_flag) {
|
||||
hx = xprd/nx_max;
|
||||
hy = yprd/ny_max;
|
||||
hz = zprd/nz_max;
|
||||
|
||||
double ax,ay,az;
|
||||
ax = estimate_cutoff(hx,xprd);
|
||||
ay = estimate_cutoff(hy,yprd);
|
||||
az = estimate_cutoff(hz,zprd);
|
||||
|
||||
cutoff = sqrt(ax*ax + ay*ay + az*az)/sqrt(3.0);
|
||||
int itmp;
|
||||
double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
|
||||
*p_cutoff = cutoff;
|
||||
|
||||
char str[128];
|
||||
sprintf(str,"Adjusting Coulombic cutoff for MSM, new cutoff = %g",cutoff);
|
||||
if (me == 0) error->warning(FLERR,str);
|
||||
}
|
||||
|
||||
// scale grid for triclinic skew
|
||||
|
||||
if (triclinic && !gridflag) {
|
||||
@ -1048,16 +976,61 @@ void MSM::set_grid_global()
|
||||
}
|
||||
|
||||
// boost grid size until it is factorable by 2
|
||||
// round up or down, depending on which is closer
|
||||
|
||||
int flag = 0;
|
||||
int xlevels,ylevels,zlevels;
|
||||
double k,r;
|
||||
|
||||
while (!factorable(nx_max,flag,xlevels)) nx_max++;
|
||||
while (!factorable(ny_max,flag,ylevels)) ny_max++;
|
||||
while (!factorable(nz_max,flag,zlevels)) nz_max++;
|
||||
while (!factorable(nx_max,flag,xlevels)) {
|
||||
double k = log(nx_max)/log(2.0);
|
||||
double r = k - floor(k);
|
||||
if (r > 0.5) nx_max++;
|
||||
else nx_max--;
|
||||
}
|
||||
while (!factorable(ny_max,flag,ylevels)) {
|
||||
double k = log(ny_max)/log(2.0);
|
||||
double r = k - floor(k);
|
||||
if (r > 0.5) ny_max++;
|
||||
else ny_max--;
|
||||
}
|
||||
while (!factorable(nz_max,flag,zlevels)) {
|
||||
double k = log(nz_max)/log(2.0);
|
||||
double r = k - floor(k);
|
||||
if (r > 0.5) nz_max++;
|
||||
else nz_max--;
|
||||
}
|
||||
|
||||
if (flag && gridflag && me == 0)
|
||||
error->warning(FLERR,"Number of MSM mesh points increased to be a multiple of 2");
|
||||
error->warning(FLERR,"Number of MSM mesh points changed to be a multiple of 2");
|
||||
|
||||
// adjust Coulombic cutoff to give desired error (if requested)
|
||||
|
||||
if (adjust_cutoff_flag) {
|
||||
hx = xprd/nx_max;
|
||||
hy = yprd/ny_max;
|
||||
hz = zprd/nz_max;
|
||||
|
||||
int p = order - 1;
|
||||
double Lx2 = xprd*xprd;
|
||||
double Ly2 = yprd*yprd;
|
||||
double Lz2 = zprd*zprd;
|
||||
double hx2pm2 = pow(hx,2.0*p-2.0);
|
||||
double hy2pm2 = pow(hy,2.0*p-2.0);
|
||||
double hz2pm2 = pow(hz,2.0*p-2.0);
|
||||
estimate_1d_error(1.0,1.0); // make sure that C_p is defined
|
||||
double k = q2*C_p/accuracy/sqrt(double(atom->natoms));
|
||||
double sum = hx2pm2/Lx2 + hy2pm2/Ly2 + hz2pm2/Lz2;
|
||||
|
||||
cutoff = pow(k*k*sum/3.0,1.0/(2.0*p));
|
||||
int itmp;
|
||||
double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
|
||||
*p_cutoff = cutoff;
|
||||
|
||||
char str[128];
|
||||
sprintf(str,"Adjusting Coulombic cutoff for MSM, new cutoff = %g",cutoff);
|
||||
if (me == 0) error->warning(FLERR,str);
|
||||
}
|
||||
|
||||
if (triclinic == 0) {
|
||||
h_x = xprd/nx_max;
|
||||
@ -2265,7 +2238,7 @@ void MSM::restriction(int n)
|
||||
{
|
||||
//fprintf(screen,"Restricting from level %i to %i\n\n",n,n+1);
|
||||
|
||||
const int p = order-1;
|
||||
int p = order-1;
|
||||
|
||||
double ***qgrid1 = qgrid[n];
|
||||
double ***qgrid2 = qgrid[n+1];
|
||||
@ -2287,8 +2260,7 @@ void MSM::restriction(int n)
|
||||
|
||||
// zero out charge on coarser grid
|
||||
|
||||
memset(&(qgrid2[nzlo_out[n+1]][nylo_out[n+1]][nxlo_out[n+1]]),0,
|
||||
ngrid[n+1]*sizeof(double));
|
||||
memset(&(qgrid2[nzlo_out[n+1]][nylo_out[n+1]][nxlo_out[n+1]]),0,ngrid[n+1]*sizeof(double));
|
||||
|
||||
for (kp = nzlo_in[n+1]; kp <= nzhi_in[n+1]; kp++)
|
||||
for (jp = nylo_in[n+1]; jp <= nyhi_in[n+1]; jp++)
|
||||
@ -2339,7 +2311,7 @@ void MSM::prolongation(int n)
|
||||
{
|
||||
//fprintf(screen,"Prolongating from level %i to %i\n\n",n+1,n);
|
||||
|
||||
const int p = order-1;
|
||||
int p = order-1;
|
||||
|
||||
double ***egrid1 = egrid[n];
|
||||
double ***egrid2 = egrid[n+1];
|
||||
|
||||
@ -46,6 +46,7 @@ class MSM : public KSpace {
|
||||
double volume;
|
||||
double *delxinv,*delyinv,*delzinv;
|
||||
double h_x,h_y,h_z;
|
||||
double C_p;
|
||||
|
||||
int *nx_msm,*ny_msm,*nz_msm;
|
||||
int *nxlo_in,*nylo_in,*nzlo_in;
|
||||
@ -97,7 +98,6 @@ class MSM : public KSpace {
|
||||
void set_proc_grid(int);
|
||||
void set_grid_local();
|
||||
void setup_grid();
|
||||
double estimate_cutoff(double,double);
|
||||
double estimate_1d_error(double,double);
|
||||
double estimate_3d_error();
|
||||
double estimate_total_error();
|
||||
|
||||
6793
src/KSPACE/pppm.cpp
6793
src/KSPACE/pppm.cpp
File diff suppressed because it is too large
Load Diff
408
src/kspace.h
408
src/kspace.h
@ -1,204 +1,204 @@
|
||||
/* -*- c++ -*- ----------------------------------------------------------
|
||||
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 LMP_KSPACE_H
|
||||
#define LMP_KSPACE_H
|
||||
|
||||
#include "pointers.h"
|
||||
|
||||
#ifdef FFT_SINGLE
|
||||
typedef float FFT_SCALAR;
|
||||
#define MPI_FFT_SCALAR MPI_FLOAT
|
||||
#else
|
||||
typedef double FFT_SCALAR;
|
||||
#define MPI_FFT_SCALAR MPI_DOUBLE
|
||||
#endif
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class KSpace : protected Pointers {
|
||||
friend class ThrOMP;
|
||||
friend class FixOMP;
|
||||
public:
|
||||
double energy; // accumulated energies
|
||||
double energy_1,energy_6;
|
||||
double virial[6]; // accumlated virial
|
||||
double *eatom,**vatom; // accumulated per-atom energy/virial
|
||||
double e2group; // accumulated group-group energy
|
||||
double f2group[3]; // accumulated group-group force
|
||||
int triclinic_support; // 1 if supports triclinic geometries
|
||||
|
||||
int ewaldflag; // 1 if a Ewald solver
|
||||
int pppmflag; // 1 if a PPPM solver
|
||||
int msmflag; // 1 if a MSM solver
|
||||
int dispersionflag; // 1 if a LJ/dispersion solver
|
||||
int tip4pflag; // 1 if a TIP4P solver
|
||||
int dipoleflag; // 1 if a dipole solver
|
||||
int differentiation_flag;
|
||||
int slabflag;
|
||||
double slab_volfactor;
|
||||
|
||||
int order,order_6;
|
||||
double accuracy; // accuracy of KSpace solver (force units)
|
||||
double accuracy_absolute; // user-specifed accuracy in force units
|
||||
double accuracy_relative; // user-specified dimensionless accuracy
|
||||
// accurary = acc_rel * two_charge_force
|
||||
double two_charge_force; // force in user units of two point
|
||||
// charges separated by 1 Angstrom
|
||||
|
||||
double g_ewald,g_ewald_6;
|
||||
int nx_pppm,ny_pppm,nz_pppm; // global FFT grid for Coulombics
|
||||
int nx_pppm_6,ny_pppm_6,nz_pppm_6; // global FFT grid for dispersion
|
||||
int nx_msm_max,ny_msm_max,nz_msm_max;
|
||||
|
||||
int group_group_enable; // 1 if style supports group/group calculation
|
||||
|
||||
unsigned int datamask;
|
||||
unsigned int datamask_ext;
|
||||
|
||||
int compute_flag; // 0 if skip compute()
|
||||
int fftbench; // 0 if skip FFT timing
|
||||
|
||||
int stagger_flag; // 1 if using staggered PPPM grids
|
||||
|
||||
KSpace(class LAMMPS *, int, char **);
|
||||
virtual ~KSpace();
|
||||
void triclinic_check();
|
||||
void modify_params(int, char **);
|
||||
void *extract(const char *);
|
||||
void compute_dummy(int, int);
|
||||
|
||||
// triclinic
|
||||
|
||||
void x2lamdaT(double *, double *);
|
||||
void lamda2xT(double *, double *);
|
||||
void lamda2xvector(double *, double *);
|
||||
void kspacebbox(double, double *);
|
||||
|
||||
// general child-class methods
|
||||
|
||||
virtual void init() = 0;
|
||||
virtual void setup() = 0;
|
||||
virtual void setup_grid() {};
|
||||
virtual void compute(int, int) = 0;
|
||||
virtual void compute_group_group(int, int, int) {};
|
||||
|
||||
virtual void pack_forward(int, FFT_SCALAR *, int, int *) {};
|
||||
virtual void unpack_forward(int, FFT_SCALAR *, int, int *) {};
|
||||
virtual void pack_reverse(int, FFT_SCALAR *, int, int *) {};
|
||||
virtual void unpack_reverse(int, FFT_SCALAR *, int, int *) {};
|
||||
|
||||
virtual int timing(int, double &, double &) {return 0;}
|
||||
virtual int timing_1d(int, double &) {return 0;}
|
||||
virtual int timing_3d(int, double &) {return 0;}
|
||||
virtual double memory_usage() {return 0.0;}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
compute gamma for MSM and pair styles
|
||||
see Eq 4 from Parallel Computing 35 (2009) 164177
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double gamma(const double &rho) const {
|
||||
if (rho <= 1.0) {
|
||||
const int split_order = order/2;
|
||||
const double rho2 = rho*rho;
|
||||
double g = gcons[split_order][0];
|
||||
double rho_n = rho2;
|
||||
for (int n=1; n<=split_order; n++) {
|
||||
g += gcons[split_order][n]*rho_n;
|
||||
rho_n *= rho2;
|
||||
}
|
||||
return g;
|
||||
} else
|
||||
return (1.0/rho);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
compute the derivative of gamma for MSM and pair styles
|
||||
see Eq 4 from Parallel Computing 35 (2009) 164-177
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double dgamma(const double &rho) const {
|
||||
if (rho <= 1.0) {
|
||||
const int split_order = order/2;
|
||||
const double rho2 = rho*rho;
|
||||
double dg = dgcons[split_order][0]*rho;
|
||||
double rho_n = rho*rho2;
|
||||
for (int n=1; n<split_order; n++) {
|
||||
dg += dgcons[split_order][n]*rho_n;
|
||||
rho_n *= rho2;
|
||||
}
|
||||
return dg;
|
||||
} else
|
||||
return (-1.0/rho/rho);
|
||||
}
|
||||
|
||||
protected:
|
||||
int gridflag,gridflag_6;
|
||||
int gewaldflag,gewaldflag_6;
|
||||
int minorder,overlap_allowed;
|
||||
int adjust_cutoff_flag;
|
||||
int suffix_flag; // suffix compatibility flag
|
||||
double scale;
|
||||
double **gcons,**dgcons; // accumulated per-atom energy/virial
|
||||
|
||||
int evflag,evflag_atom;
|
||||
int eflag_either,eflag_global,eflag_atom;
|
||||
int vflag_either,vflag_global,vflag_atom;
|
||||
int maxeatom,maxvatom;
|
||||
|
||||
void pair_check();
|
||||
void ev_setup(int, int);
|
||||
double estimate_table_accuracy(double, double);
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
|
||||
/* ERROR/WARNING messages:
|
||||
|
||||
E: KSpace style does not yet support triclinic geometries
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
E: KSpace solver requires a pair style
|
||||
|
||||
No pair style is defined.
|
||||
|
||||
E: KSpace style is incompatible with Pair style
|
||||
|
||||
Setting a kspace style requires that a pair style with a long-range
|
||||
Coulombic or dispersion component be used.
|
||||
|
||||
W: For better accuracy use 'pair_modify table 0'
|
||||
|
||||
The user-specified force accuracy cannot be achieved unless the table
|
||||
feature is disabled by using 'pair_modify table 0'.
|
||||
|
||||
E: Illegal ... command
|
||||
|
||||
Self-explanatory. Check the input script syntax and compare to the
|
||||
documentation for the command. You can use -echo screen as a
|
||||
command-line option when running LAMMPS to see the offending line.
|
||||
|
||||
E: Bad kspace_modify slab parameter
|
||||
|
||||
Kspace_modify value for the slab/volume keyword must be >= 2.0.
|
||||
|
||||
W: Kspace_modify slab param < 2.0 may cause unphysical behavior
|
||||
|
||||
The kspace_modify slab parameter should be larger to insure periodic
|
||||
grids padded with empty space do not overlap.
|
||||
|
||||
*/
|
||||
/* -*- c++ -*- ----------------------------------------------------------
|
||||
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 LMP_KSPACE_H
|
||||
#define LMP_KSPACE_H
|
||||
|
||||
#include "pointers.h"
|
||||
|
||||
#ifdef FFT_SINGLE
|
||||
typedef float FFT_SCALAR;
|
||||
#define MPI_FFT_SCALAR MPI_FLOAT
|
||||
#else
|
||||
typedef double FFT_SCALAR;
|
||||
#define MPI_FFT_SCALAR MPI_DOUBLE
|
||||
#endif
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class KSpace : protected Pointers {
|
||||
friend class ThrOMP;
|
||||
friend class FixOMP;
|
||||
public:
|
||||
double energy; // accumulated energies
|
||||
double energy_1,energy_6;
|
||||
double virial[6]; // accumlated virial
|
||||
double *eatom,**vatom; // accumulated per-atom energy/virial
|
||||
double e2group; // accumulated group-group energy
|
||||
double f2group[3]; // accumulated group-group force
|
||||
int triclinic_support; // 1 if supports triclinic geometries
|
||||
|
||||
int ewaldflag; // 1 if a Ewald solver
|
||||
int pppmflag; // 1 if a PPPM solver
|
||||
int msmflag; // 1 if a MSM solver
|
||||
int dispersionflag; // 1 if a LJ/dispersion solver
|
||||
int tip4pflag; // 1 if a TIP4P solver
|
||||
int dipoleflag; // 1 if a dipole solver
|
||||
int differentiation_flag;
|
||||
int slabflag;
|
||||
double slab_volfactor;
|
||||
|
||||
int order,order_6,order_allocated;
|
||||
double accuracy; // accuracy of KSpace solver (force units)
|
||||
double accuracy_absolute; // user-specifed accuracy in force units
|
||||
double accuracy_relative; // user-specified dimensionless accuracy
|
||||
// accurary = acc_rel * two_charge_force
|
||||
double two_charge_force; // force in user units of two point
|
||||
// charges separated by 1 Angstrom
|
||||
|
||||
double g_ewald,g_ewald_6;
|
||||
int nx_pppm,ny_pppm,nz_pppm; // global FFT grid for Coulombics
|
||||
int nx_pppm_6,ny_pppm_6,nz_pppm_6; // global FFT grid for dispersion
|
||||
int nx_msm_max,ny_msm_max,nz_msm_max;
|
||||
|
||||
int group_group_enable; // 1 if style supports group/group calculation
|
||||
|
||||
unsigned int datamask;
|
||||
unsigned int datamask_ext;
|
||||
|
||||
int compute_flag; // 0 if skip compute()
|
||||
int fftbench; // 0 if skip FFT timing
|
||||
|
||||
int stagger_flag; // 1 if using staggered PPPM grids
|
||||
|
||||
KSpace(class LAMMPS *, int, char **);
|
||||
virtual ~KSpace();
|
||||
void triclinic_check();
|
||||
void modify_params(int, char **);
|
||||
void *extract(const char *);
|
||||
void compute_dummy(int, int);
|
||||
|
||||
// triclinic
|
||||
|
||||
void x2lamdaT(double *, double *);
|
||||
void lamda2xT(double *, double *);
|
||||
void lamda2xvector(double *, double *);
|
||||
void kspacebbox(double, double *);
|
||||
|
||||
// general child-class methods
|
||||
|
||||
virtual void init() = 0;
|
||||
virtual void setup() = 0;
|
||||
virtual void setup_grid() {};
|
||||
virtual void compute(int, int) = 0;
|
||||
virtual void compute_group_group(int, int, int) {};
|
||||
|
||||
virtual void pack_forward(int, FFT_SCALAR *, int, int *) {};
|
||||
virtual void unpack_forward(int, FFT_SCALAR *, int, int *) {};
|
||||
virtual void pack_reverse(int, FFT_SCALAR *, int, int *) {};
|
||||
virtual void unpack_reverse(int, FFT_SCALAR *, int, int *) {};
|
||||
|
||||
virtual int timing(int, double &, double &) {return 0;}
|
||||
virtual int timing_1d(int, double &) {return 0;}
|
||||
virtual int timing_3d(int, double &) {return 0;}
|
||||
virtual double memory_usage() {return 0.0;}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
compute gamma for MSM and pair styles
|
||||
see Eq 4 from Parallel Computing 35 (2009) 164177
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double gamma(const double &rho) const {
|
||||
if (rho <= 1.0) {
|
||||
const int split_order = order/2;
|
||||
const double rho2 = rho*rho;
|
||||
double g = gcons[split_order][0];
|
||||
double rho_n = rho2;
|
||||
for (int n=1; n<=split_order; n++) {
|
||||
g += gcons[split_order][n]*rho_n;
|
||||
rho_n *= rho2;
|
||||
}
|
||||
return g;
|
||||
} else
|
||||
return (1.0/rho);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
compute the derivative of gamma for MSM and pair styles
|
||||
see Eq 4 from Parallel Computing 35 (2009) 164-177
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double dgamma(const double &rho) const {
|
||||
if (rho <= 1.0) {
|
||||
const int split_order = order/2;
|
||||
const double rho2 = rho*rho;
|
||||
double dg = dgcons[split_order][0]*rho;
|
||||
double rho_n = rho*rho2;
|
||||
for (int n=1; n<split_order; n++) {
|
||||
dg += dgcons[split_order][n]*rho_n;
|
||||
rho_n *= rho2;
|
||||
}
|
||||
return dg;
|
||||
} else
|
||||
return (-1.0/rho/rho);
|
||||
}
|
||||
|
||||
protected:
|
||||
int gridflag,gridflag_6;
|
||||
int gewaldflag,gewaldflag_6;
|
||||
int minorder,overlap_allowed;
|
||||
int adjust_cutoff_flag;
|
||||
int suffix_flag; // suffix compatibility flag
|
||||
double scale;
|
||||
double **gcons,**dgcons; // accumulated per-atom energy/virial
|
||||
|
||||
int evflag,evflag_atom;
|
||||
int eflag_either,eflag_global,eflag_atom;
|
||||
int vflag_either,vflag_global,vflag_atom;
|
||||
int maxeatom,maxvatom;
|
||||
|
||||
void pair_check();
|
||||
void ev_setup(int, int);
|
||||
double estimate_table_accuracy(double, double);
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
|
||||
/* ERROR/WARNING messages:
|
||||
|
||||
E: KSpace style does not yet support triclinic geometries
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
E: KSpace solver requires a pair style
|
||||
|
||||
No pair style is defined.
|
||||
|
||||
E: KSpace style is incompatible with Pair style
|
||||
|
||||
Setting a kspace style requires that a pair style with a long-range
|
||||
Coulombic or dispersion component be used.
|
||||
|
||||
W: For better accuracy use 'pair_modify table 0'
|
||||
|
||||
The user-specified force accuracy cannot be achieved unless the table
|
||||
feature is disabled by using 'pair_modify table 0'.
|
||||
|
||||
E: Illegal ... command
|
||||
|
||||
Self-explanatory. Check the input script syntax and compare to the
|
||||
documentation for the command. You can use -echo screen as a
|
||||
command-line option when running LAMMPS to see the offending line.
|
||||
|
||||
E: Bad kspace_modify slab parameter
|
||||
|
||||
Kspace_modify value for the slab/volume keyword must be >= 2.0.
|
||||
|
||||
W: Kspace_modify slab param < 2.0 may cause unphysical behavior
|
||||
|
||||
The kspace_modify slab parameter should be larger to insure periodic
|
||||
grids padded with empty space do not overlap.
|
||||
|
||||
*/
|
||||
|
||||
Reference in New Issue
Block a user