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pppm_disp.cpp
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pppm_disp.cpp
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// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors: Rolf Isele-Holder (Aachen University)
Paul Crozier (SNL)
------------------------------------------------------------------------- */
#include "pppm_disp.h"
#include "angle.h"
#include "atom.h"
#include "bond.h"
#include "comm.h"
#include "domain.h"
#include "error.h"
#include "fft3d_wrap.h"
#include "force.h"
#include "grid3d.h"
#include "math_const.h"
#include "memory.h"
#include "neighbor.h"
#include "pair.h"
#include "remap_wrap.h"
#include <cmath>
#include <cstring>
using namespace LAMMPS_NS;
using namespace MathConst;
static constexpr int MAXORDER = 7;
static constexpr int OFFSET = 16384;
static constexpr double SMALL = 0.00001;
static constexpr double LARGE = 10000.0;
static constexpr FFT_SCALAR ZEROF = 0.0;
enum{REVERSE_RHO,REVERSE_RHO_GEOM,REVERSE_RHO_ARITH,REVERSE_RHO_NONE};
enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM,
FORWARD_IK_GEOM,FORWARD_AD_GEOM,
FORWARD_IK_PERATOM_GEOM,FORWARD_AD_PERATOM_GEOM,
FORWARD_IK_ARITH,FORWARD_AD_ARITH,
FORWARD_IK_PERATOM_ARITH,FORWARD_AD_PERATOM_ARITH,
FORWARD_IK_NONE,FORWARD_AD_NONE,FORWARD_IK_PERATOM_NONE,
FORWARD_AD_PERATOM_NONE};
/* ---------------------------------------------------------------------- */
PPPMDisp::PPPMDisp(LAMMPS *lmp) : KSpace(lmp),
factors(nullptr), csumi(nullptr), cii(nullptr), B(nullptr), density_brick(nullptr), vdx_brick(nullptr),
vdy_brick(nullptr), vdz_brick(nullptr), density_fft(nullptr), u_brick(nullptr), v0_brick(nullptr),
v1_brick(nullptr), v2_brick(nullptr), v3_brick(nullptr), v4_brick(nullptr), v5_brick(nullptr),
density_brick_g(nullptr), vdx_brick_g(nullptr), vdy_brick_g(nullptr), vdz_brick_g(nullptr),
density_fft_g(nullptr), u_brick_g(nullptr), v0_brick_g(nullptr), v1_brick_g(nullptr), v2_brick_g(nullptr),
v3_brick_g(nullptr), v4_brick_g(nullptr), v5_brick_g(nullptr), density_brick_a0(nullptr),
vdx_brick_a0(nullptr), vdy_brick_a0(nullptr), vdz_brick_a0(nullptr), density_fft_a0(nullptr),
u_brick_a0(nullptr), v0_brick_a0(nullptr), v1_brick_a0(nullptr), v2_brick_a0(nullptr),
v3_brick_a0(nullptr), v4_brick_a0(nullptr), v5_brick_a0(nullptr), density_brick_a1(nullptr),
vdx_brick_a1(nullptr), vdy_brick_a1(nullptr), vdz_brick_a1(nullptr), density_fft_a1(nullptr),
u_brick_a1(nullptr), v0_brick_a1(nullptr), v1_brick_a1(nullptr), v2_brick_a1(nullptr),
v3_brick_a1(nullptr), v4_brick_a1(nullptr), v5_brick_a1(nullptr), density_brick_a2(nullptr),
vdx_brick_a2(nullptr), vdy_brick_a2(nullptr), vdz_brick_a2(nullptr), density_fft_a2(nullptr),
u_brick_a2(nullptr), v0_brick_a2(nullptr), v1_brick_a2(nullptr), v2_brick_a2(nullptr),
v3_brick_a2(nullptr), v4_brick_a2(nullptr), v5_brick_a2(nullptr), density_brick_a3(nullptr),
vdx_brick_a3(nullptr), vdy_brick_a3(nullptr), vdz_brick_a3(nullptr), density_fft_a3(nullptr),
u_brick_a3(nullptr), v0_brick_a3(nullptr), v1_brick_a3(nullptr), v2_brick_a3(nullptr),
v3_brick_a3(nullptr), v4_brick_a3(nullptr), v5_brick_a3(nullptr), density_brick_a4(nullptr),
vdx_brick_a4(nullptr), vdy_brick_a4(nullptr), vdz_brick_a4(nullptr), density_fft_a4(nullptr),
u_brick_a4(nullptr), v0_brick_a4(nullptr), v1_brick_a4(nullptr), v2_brick_a4(nullptr),
v3_brick_a4(nullptr), v4_brick_a4(nullptr), v5_brick_a4(nullptr), density_brick_a5(nullptr),
vdx_brick_a5(nullptr), vdy_brick_a5(nullptr), vdz_brick_a5(nullptr), density_fft_a5(nullptr),
u_brick_a5(nullptr), v0_brick_a5(nullptr), v1_brick_a5(nullptr), v2_brick_a5(nullptr),
v3_brick_a5(nullptr), v4_brick_a5(nullptr), v5_brick_a5(nullptr), density_brick_a6(nullptr),
vdx_brick_a6(nullptr), vdy_brick_a6(nullptr), vdz_brick_a6(nullptr), density_fft_a6(nullptr),
u_brick_a6(nullptr), v0_brick_a6(nullptr), v1_brick_a6(nullptr), v2_brick_a6(nullptr),
v3_brick_a6(nullptr), v4_brick_a6(nullptr), v5_brick_a6(nullptr), density_brick_none(nullptr),
vdx_brick_none(nullptr), vdy_brick_none(nullptr), vdz_brick_none(nullptr),
density_fft_none(nullptr), u_brick_none(nullptr), v0_brick_none(nullptr), v1_brick_none(nullptr),
v2_brick_none(nullptr), v3_brick_none(nullptr), v4_brick_none(nullptr), v5_brick_none(nullptr),
greensfn(nullptr), vg(nullptr), vg2(nullptr), greensfn_6(nullptr), vg_6(nullptr), vg2_6(nullptr),
fkx(nullptr), fky(nullptr), fkz(nullptr), fkx2(nullptr), fky2(nullptr), fkz2(nullptr), fkx_6(nullptr),
fky_6(nullptr), fkz_6(nullptr), fkx2_6(nullptr), fky2_6(nullptr), fkz2_6(nullptr), gf_b(nullptr),
gf_b_6(nullptr), sf_precoeff1(nullptr), sf_precoeff2(nullptr), sf_precoeff3(nullptr),
sf_precoeff4(nullptr), sf_precoeff5(nullptr), sf_precoeff6(nullptr), sf_precoeff1_6(nullptr),
sf_precoeff2_6(nullptr), sf_precoeff3_6(nullptr), sf_precoeff4_6(nullptr), sf_precoeff5_6(nullptr),
sf_precoeff6_6(nullptr), rho1d(nullptr), rho_coeff(nullptr), drho1d(nullptr), drho_coeff(nullptr),
rho1d_6(nullptr), rho_coeff_6(nullptr), drho1d_6(nullptr), drho_coeff_6(nullptr), work1(nullptr),
work2(nullptr), work1_6(nullptr), work2_6(nullptr), fft1(nullptr), fft2(nullptr), fft1_6(nullptr),
fft2_6(nullptr), remap(nullptr), remap_6(nullptr), gc(nullptr), gc6(nullptr),
part2grid(nullptr), part2grid_6(nullptr), boxlo(nullptr)
{
triclinic_support = 0;
pppmflag = dispersionflag = 1;
triclinic = domain->triclinic;
nfactors = 3;
factors = new int[nfactors];
factors[0] = 2;
factors[1] = 3;
factors[2] = 5;
MPI_Comm_rank(world,&me);
MPI_Comm_size(world,&nprocs);
nfft_both = nfft_both_6 = 0;
nxhi_in = nxlo_in = nxhi_out = nxlo_out = 0;
nyhi_in = nylo_in = nyhi_out = nylo_out = 0;
nzhi_in = nzlo_in = nzhi_out = nzlo_out = 0;
nxhi_in_6 = nxlo_in_6 = nxhi_out_6 = nxlo_out_6 = 0;
nyhi_in_6 = nylo_in_6 = nyhi_out_6 = nylo_out_6 = 0;
nzhi_in_6 = nzlo_in_6 = nzhi_out_6 = nzlo_out_6 = 0;
csumflag = 0;
B = nullptr;
cii = nullptr;
csumi = nullptr;
peratom_allocate_flag = 0;
density_brick = vdx_brick = vdy_brick = vdz_brick = nullptr;
density_fft = nullptr;
u_brick = v0_brick = v1_brick = v2_brick = v3_brick =
v4_brick = v5_brick = nullptr;
density_brick_g = vdx_brick_g = vdy_brick_g = vdz_brick_g = nullptr;
density_fft_g = nullptr;
u_brick_g = v0_brick_g = v1_brick_g = v2_brick_g = v3_brick_g =
v4_brick_g = v5_brick_g = nullptr;
density_brick_a0 = vdx_brick_a0 = vdy_brick_a0 = vdz_brick_a0 = nullptr;
density_fft_a0 = nullptr;
u_brick_a0 = v0_brick_a0 = v1_brick_a0 = v2_brick_a0 = v3_brick_a0 =
v4_brick_a0 = v5_brick_a0 = nullptr;
density_brick_a1 = vdx_brick_a1 = vdy_brick_a1 = vdz_brick_a1 = nullptr;
density_fft_a1 = nullptr;
u_brick_a1 = v0_brick_a1 = v1_brick_a1 = v2_brick_a1 = v3_brick_a1 =
v4_brick_a1 = v5_brick_a1 = nullptr;
density_brick_a2 = vdx_brick_a2 = vdy_brick_a2 = vdz_brick_a2 = nullptr;
density_fft_a2 = nullptr;
u_brick_a2 = v0_brick_a2 = v1_brick_a2 = v2_brick_a2 = v3_brick_a2 =
v4_brick_a2 = v5_brick_a2 = nullptr;
density_brick_a3 = vdx_brick_a3 = vdy_brick_a3 = vdz_brick_a3 = nullptr;
density_fft_a3 = nullptr;
u_brick_a3 = v0_brick_a3 = v1_brick_a3 = v2_brick_a3 = v3_brick_a3 =
v4_brick_a3 = v5_brick_a3 = nullptr;
density_brick_a4 = vdx_brick_a4 = vdy_brick_a4 = vdz_brick_a4 = nullptr;
density_fft_a4 = nullptr;
u_brick_a4 = v0_brick_a4 = v1_brick_a4 = v2_brick_a4 = v3_brick_a4 =
v4_brick_a4 = v5_brick_a4 = nullptr;
density_brick_a5 = vdx_brick_a5 = vdy_brick_a5 = vdz_brick_a5 = nullptr;
density_fft_a5 = nullptr;
u_brick_a5 = v0_brick_a5 = v1_brick_a5 = v2_brick_a5 = v3_brick_a5 =
v4_brick_a5 = v5_brick_a5 = nullptr;
density_brick_a6 = vdx_brick_a6 = vdy_brick_a6 = vdz_brick_a6 = nullptr;
density_fft_a6 = nullptr;
u_brick_a6 = v0_brick_a6 = v1_brick_a6 = v2_brick_a6 = v3_brick_a6 =
v4_brick_a6 = v5_brick_a6 = nullptr;
density_brick_none = vdx_brick_none = vdy_brick_none = vdz_brick_none = nullptr;
density_fft_none = nullptr;
u_brick_none = v0_brick_none = v1_brick_none = v2_brick_none = v3_brick_none =
v4_brick_none = v5_brick_none = nullptr;
greensfn = nullptr;
greensfn_6 = nullptr;
work1 = work2 = nullptr;
work1_6 = work2_6 = nullptr;
vg = nullptr;
vg2 = nullptr;
vg_6 = nullptr;
vg2_6 = nullptr;
fkx = fky = fkz = nullptr;
fkx2 = fky2 = fkz2 = nullptr;
fkx_6 = fky_6 = fkz_6 = nullptr;
fkx2_6 = fky2_6 = fkz2_6 = nullptr;
sf_precoeff1 = sf_precoeff2 = sf_precoeff3 = sf_precoeff4 =
sf_precoeff5 = sf_precoeff6 = nullptr;
sf_precoeff1_6 = sf_precoeff2_6 = sf_precoeff3_6 = sf_precoeff4_6 =
sf_precoeff5_6 = sf_precoeff6_6 = nullptr;
gf_b = nullptr;
gf_b_6 = nullptr;
rho1d = rho_coeff = nullptr;
drho1d = drho_coeff = nullptr;
rho1d_6 = rho_coeff_6 = nullptr;
drho1d_6 = drho_coeff_6 = nullptr;
fft1 = fft2 = nullptr;
fft1_6 = fft2_6 = nullptr;
remap = nullptr;
remap_6 = nullptr;
gc = gc6 = nullptr;
gc_buf1 = gc_buf2 = nullptr;
gc6_buf1 = gc6_buf2 = nullptr;
ngc_buf1 = ngc_buf2 = ngc6_buf1 = ngc6_buf2 = 0;
ngrid = ngrid_6 = npergrid = npergrid6 = 0;
nmax = 0;
part2grid = nullptr;
part2grid_6 = nullptr;
memset(function,0,EWALD_FUNCS*sizeof(int));
}
/* ---------------------------------------------------------------------- */
void PPPMDisp::settings(int narg, char **arg)
{
if (narg < 1) error->all(FLERR,"Illegal kspace_style {} command", force->kspace_style);
accuracy_relative = fabs(utils::numeric(FLERR,arg[0],false,lmp));
if (accuracy_relative > 1.0)
error->all(FLERR, "Invalid relative accuracy {:g} for kspace_style {}",
accuracy_relative, force->kspace_style);
}
/* ----------------------------------------------------------------------
free all memory
------------------------------------------------------------------------- */
PPPMDisp::~PPPMDisp()
{
delete[] factors;
delete[] B;
B = nullptr;
delete[] cii;
cii = nullptr;
delete[] csumi;
csumi = nullptr;
PPPMDisp::deallocate();
PPPMDisp::deallocate_peratom();
memory->destroy(part2grid);
memory->destroy(part2grid_6);
part2grid = part2grid_6 = nullptr;
}
/* ----------------------------------------------------------------------
called once before run
------------------------------------------------------------------------- */
void PPPMDisp::init()
{
if (me == 0) utils::logmesg(lmp,"PPPMDisp initialization ...\n");
// error check
triclinic_check();
if (triclinic != domain->triclinic)
error->all(FLERR,"Must redefine kspace_style after changing to triclinic box");
if (domain->dimension == 2)
error->all(FLERR,"Cannot use PPPMDisp with 2d simulation");
if (comm->style != Comm::BRICK)
error->universe_all(FLERR,"PPPMDisp can only currently be used with comm_style brick");
if (slabflag == 0 && domain->nonperiodic > 0)
error->all(FLERR,"Cannot use non-periodic boundaries with PPPMDisp");
if (slabflag == 1) {
if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
error->all(FLERR,"Incorrect boundaries with slab PPPMDisp");
}
if (order > MAXORDER || order_6 > MAXORDER)
error->all(FLERR,"PPPMDisp coulomb or dispersion order cannot be greater than {}",MAXORDER);
// compute two charge force
two_charge();
// free all arrays previously allocated
deallocate();
deallocate_peratom();
// check whether cutoff and pair style are set
triclinic = domain->triclinic;
pair_check();
int tmp;
Pair *pair = force->pair;
int *ptr = pair ? (int *) pair->extract("ewald_order",tmp) : nullptr;
double *p_cutoff = pair ? (double *) pair->extract("cut_coul",tmp) : nullptr;
double *p_cutoff_lj = pair ? (double *) pair->extract("cut_LJ",tmp) : nullptr;
if (!(ptr||p_cutoff||p_cutoff_lj))
error->all(FLERR,"KSpace style is incompatible with Pair style");
cutoff = *p_cutoff;
cutoff_lj = *p_cutoff_lj;
double tmp2;
MPI_Allreduce(&cutoff,&tmp2,1,MPI_DOUBLE,MPI_SUM,world);
// check out which types of potentials will have to be calculated
int ewald_order = ptr ? *((int *) ptr) : 1<<1;
int ewald_mix = ptr ? *((int *) pair->extract("ewald_mix",tmp)) : Pair::GEOMETRIC;
memset(function,0,EWALD_FUNCS*sizeof(int));
for (int i=0; i<=EWALD_MAXORDER; ++i) // transcribe order
if (ewald_order&(1<<i)) { // from pair_style
int k=0;
switch (i) {
case 1:
k = 0; break;
case 6:
if ((ewald_mix==Pair::GEOMETRIC || ewald_mix==Pair::SIXTHPOWER ||
mixflag == 1) && mixflag!= 2) { k = 1; break; }
else if (ewald_mix==Pair::ARITHMETIC && mixflag!=2) { k = 2; break; }
else if (mixflag == 2) { k = 3; break; }
else error->all(FLERR,"Unsupported mixing rule in kspace_style pppm/disp");
break;
default:
error->all(FLERR,std::string("Unsupported order in kspace_style pppm/disp, pair_style ")
+ force->pair_style);
}
function[k] = 1;
}
// warn, if function[0] is not set but charge attribute is set!
if (!function[0] && atom->q_flag && me == 0)
error->warning(FLERR, "Charges are set, but coulombic solver is not used");
// show error message if pppm/disp is not used correctly
if (function[1] || function[2] || function[3]) {
if (!gridflag_6 && !gewaldflag_6 && accuracy_real_6 < 0
&& accuracy_kspace_6 < 0 && !auto_disp_flag) {
error->all(FLERR, "PPPMDisp used but no parameters set, "
"for further information please see the pppm/disp "
"documentation");
}
}
// compute qsum & qsqsum, if function[0] is set, warn if not charge-neutral
scale = 1.0;
qqrd2e = force->qqrd2e;
natoms_original = atom->natoms;
if (function[0]) qsum_qsq();
// if kspace is TIP4P, extract TIP4P params from pair style
// bond/angle are not yet init(), so ensure equilibrium request is valid
qdist = 0.0;
if (tip4pflag) {
int itmp;
auto p_qdist = (double *) force->pair->extract("qdist",itmp);
int *p_typeO = (int *) force->pair->extract("typeO",itmp);
int *p_typeH = (int *) force->pair->extract("typeH",itmp);
int *p_typeA = (int *) force->pair->extract("typeA",itmp);
int *p_typeB = (int *) force->pair->extract("typeB",itmp);
if (!p_qdist || !p_typeO || !p_typeH || !p_typeA || !p_typeB)
error->all(FLERR,"KSpace style is incompatible with Pair style");
qdist = *p_qdist;
typeO = *p_typeO;
typeH = *p_typeH;
int typeA = *p_typeA;
int typeB = *p_typeB;
if (force->angle == nullptr || force->bond == nullptr)
error->all(FLERR,"Bond and angle potentials must be defined for TIP4P");
if (typeA < 1 || typeA > atom->nangletypes ||
force->angle->setflag[typeA] == 0)
error->all(FLERR,"Bad TIP4P angle type for PPPMDisp/TIP4P");
if (typeB < 1 || typeB > atom->nbondtypes ||
force->bond->setflag[typeB] == 0)
error->all(FLERR,"Bad TIP4P bond type for PPPMDisp/TIP4P");
double theta = force->angle->equilibrium_angle(typeA);
double blen = force->bond->equilibrium_distance(typeB);
alpha = qdist / (cos(0.5*theta) * blen);
}
// if g_ewald and g_ewald_6 have not been specified,
// set some initial value, to avoid problems when calculating the energies!
if (!gewaldflag) g_ewald = 1;
if (!gewaldflag_6) g_ewald_6 = 1;
// initialize the pair style to get the coefficients
neighrequest_flag = 0;
pair->init();
neighrequest_flag = 1;
init_coeffs();
// set accuracy (force units) from accuracy_relative or accuracy_absolute
if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute;
else accuracy = accuracy_relative * two_charge_force;
double acc;
double acc_6,acc_real_6,acc_kspace_6;
int iteration = 0;
if (function[0]) {
gc = nullptr;
while (order >= minorder) {
if (iteration && me == 0)
error->warning(FLERR,"Reducing PPPMDisp Coulomb order "
"b/c stencil extends beyond neighbor processor");
iteration++;
// set grid for dispersion interaction and coulomb interactions
set_grid_global();
if (nx_pppm >= OFFSET || ny_pppm >= OFFSET || nz_pppm >= OFFSET)
error->all(FLERR,"PPPMDisp Coulomb grid is too large");
set_grid_local(order,nx_pppm,ny_pppm,nz_pppm,
shift,shiftone,shiftatom_lo,shiftatom_hi,
nlower,nupper,
nxlo_fft,nylo_fft,nzlo_fft,
nxhi_fft,nyhi_fft,nzhi_fft);
if (overlap_allowed) break;
gc = new Grid3d(lmp,world,nx_pppm,ny_pppm,nz_pppm);
gc->set_distance(0.5*neighbor->skin + qdist);
gc->set_stencil_atom(-nlower,nupper);
gc->set_shift_atom(shiftatom_lo,shiftatom_lo);
gc->set_zfactor(slab_volfactor);
gc->setup_grid(nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out);
int tmp1,tmp2;
gc->setup_comm(tmp1,tmp2);
if (gc->ghost_adjacent()) break;
delete gc;
order--;
}
if (order < minorder)
error->all(FLERR,"Coulomb PPPMDisp order has been reduced below minorder");
if (!overlap_allowed && !gc->ghost_adjacent())
error->all(FLERR,"PPPMDisp grid stencil extends beyond nearest neighbor processor");
if (gc) delete gc;
// adjust g_ewald
if (!gewaldflag) adjust_gewald();
// calculate the final Coulomb accuracy
acc = final_accuracy();
}
iteration = 0;
if (function[1] + function[2] + function[3]) {
gc6 = nullptr;
while (order_6 >= minorder) {
if (iteration && me == 0)
error->warning(FLERR,"Reducing PPPMDisp dispersion order "
"b/c stencil extends beyond neighbor processor");
iteration++;
set_grid_global_6();
if (nx_pppm_6 >= OFFSET || ny_pppm_6 >= OFFSET || nz_pppm_6 >= OFFSET)
error->all(FLERR,"PPPMDisp Dispersion grid is too large");
set_grid_local(order_6,nx_pppm_6,ny_pppm_6,nz_pppm_6,
shift_6,shiftone_6,shiftatom_lo_6,shiftatom_hi_6,
nlower_6,nupper_6,
nxlo_fft_6,nylo_fft_6,nzlo_fft_6,
nxhi_fft_6,nyhi_fft_6,nzhi_fft_6);
if (overlap_allowed) break;
gc6 = new Grid3d(lmp,world,nx_pppm_6,ny_pppm_6,nz_pppm_6);
gc6->set_distance(0.5*neighbor->skin + qdist);
gc6->set_stencil_atom(-nlower_6,nupper_6);
gc6->set_shift_atom(shiftatom_lo_6,shiftatom_hi_6);
gc6->set_zfactor(slab_volfactor);
gc6->setup_grid(nxlo_in_6,nxhi_in_6,nylo_in_6,nyhi_in_6,nzlo_in_6,nzhi_in_6,
nxlo_out_6,nxhi_out_6,nylo_out_6,nyhi_out_6,nzlo_out_6,nzhi_out_6);
int tmp1,tmp2;
gc6->setup_comm(tmp1,tmp2);
if (gc6->ghost_adjacent()) break;
delete gc6;
order_6--;
}
if (order_6 < minorder)
error->all(FLERR,"Dispersion PPPMDisp order has been "
"reduced below minorder");
if (!overlap_allowed && !gc6->ghost_adjacent())
error->all(FLERR,"Dispersion PPPMDisp grid stencil extends beyond nearest neighbor proc");
if (gc6) delete gc6;
// adjust g_ewald_6
if (!gewaldflag_6 && accuracy_kspace_6 == accuracy_real_6) adjust_gewald_6();
// calculate the final displerson accuracy
final_accuracy_6(acc_6,acc_real_6,acc_kspace_6);
}
// allocate K-space dependent memory
allocate();
// pre-compute Green's function denomiator expansion
// pre-compute 1d charge distribution coefficients
if (function[0]) {
compute_gf_denom(gf_b,order);
compute_rho_coeff(rho_coeff,drho_coeff,order);
if (differentiation_flag == 1)
compute_sf_precoeff(nx_pppm,ny_pppm,nz_pppm,order,
nxlo_fft,nylo_fft,nzlo_fft,
nxhi_fft,nyhi_fft,nzhi_fft,
sf_precoeff1,sf_precoeff2,sf_precoeff3,
sf_precoeff4,sf_precoeff5,sf_precoeff6);
}
if (function[1] + function[2] + function[3]) {
compute_gf_denom(gf_b_6,order_6);
compute_rho_coeff(rho_coeff_6,drho_coeff_6,order_6);
if (differentiation_flag == 1)
compute_sf_precoeff(nx_pppm_6,ny_pppm_6,nz_pppm_6,order_6,
nxlo_fft_6,nylo_fft_6,nzlo_fft_6,
nxhi_fft_6,nyhi_fft_6,nzhi_fft_6,
sf_precoeff1_6,sf_precoeff2_6,sf_precoeff3_6,
sf_precoeff4_6,sf_precoeff5_6,sf_precoeff6_6);
}
// print Coulomb stats
if (function[0]) {
int ngrid_max,nfft_both_max;
MPI_Allreduce(&ngrid,&ngrid_max,1,MPI_INT,MPI_MAX,world);
MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world);
if (me == 0) {
std::string mesg = fmt::format(" Coulomb G vector (1/distance)= {:.16g}\n",
g_ewald);
mesg += fmt::format(" Coulomb grid = {} {} {}\n",
nx_pppm,ny_pppm,nz_pppm);
mesg += fmt::format(" Coulomb stencil order = {}\n",order);
mesg += fmt::format(" Coulomb estimated absolute RMS force accuracy "
"= {:.8g}\n",acc);
mesg += fmt::format(" Coulomb estimated relative force accuracy = {:.8g}\n",
acc/two_charge_force);
mesg += " using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n";
mesg += fmt::format(" 3d grid and FFT values/proc = {} {}\n",
ngrid_max,nfft_both_max);
utils::logmesg(lmp,mesg);
}
}
// print dipserion stats
if (function[1] + function[2] + function[3]) {
int ngrid_6_max,nfft_both_6_max;
MPI_Allreduce(&ngrid_6,&ngrid_6_max,1,MPI_INT,MPI_MAX,world);
MPI_Allreduce(&nfft_both_6,&nfft_both_6_max,1,MPI_INT,MPI_MAX,world);
if (me == 0) {
std::string mesg = fmt::format(" Dispersion G vector (1/distance)= "
"{:.16}\n",g_ewald_6);
mesg += fmt::format(" Dispersion grid = {} {} {}\n",
nx_pppm_6,ny_pppm_6,nz_pppm_6);
mesg += fmt::format(" Dispersion stencil order = {}\n",order_6);
mesg += fmt::format(" Dispersion estimated absolute RMS force accuracy "
"= {:.8}\n",acc_6);
mesg += fmt::format(" Dispersion estimated relative force accuracy "
"= {:.8}\n",acc_6/two_charge_force);
mesg += " using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n";
mesg += fmt::format(" 3d grid and FFT values/proc = {} {}\n",
ngrid_6_max,nfft_both_6_max);
utils::logmesg(lmp,mesg);
}
}
}
/* ----------------------------------------------------------------------
adjust PPPM coeffs, called initially and whenever volume has changed
------------------------------------------------------------------------- */
void PPPMDisp::setup()
{
if (slabflag == 0 && domain->nonperiodic > 0)
error->all(FLERR,"Cannot use non-periodic boundaries with PPPMDisp");
if (slabflag == 1) {
if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
error->all(FLERR,"Incorrect boundaries with slab PPPMDisp");
}
double *prd;
// volume-dependent factors
// adjust z dimension for 2d slab PPPM
// z dimension for 3d PPPM is zprd since slab_volfactor = 1.0
if (triclinic == 0) prd = domain->prd;
else prd = domain->prd_lamda;
double xprd = prd[0];
double yprd = prd[1];
double zprd = prd[2];
double zprd_slab = zprd*slab_volfactor;
volume = xprd * yprd * zprd_slab;
// compute fkx,fky,fkz for my FFT grid pts
double unitkx = (2.0*MY_PI/xprd);
double unitky = (2.0*MY_PI/yprd);
double unitkz = (2.0*MY_PI/zprd_slab);
//compute the virial coefficients and green functions
if (function[0]) {
delxinv = nx_pppm/xprd;
delyinv = ny_pppm/yprd;
delzinv = nz_pppm/zprd_slab;
delvolinv = delxinv*delyinv*delzinv;
double per;
int i,j,k,n;
for (i = nxlo_fft; i <= nxhi_fft; i++) {
per = i - nx_pppm*(2*i/nx_pppm);
fkx[i] = unitkx*per;
j = (nx_pppm - i) % nx_pppm;
per = j - nx_pppm*(2*j/nx_pppm);
fkx2[i] = unitkx*per;
}
for (i = nylo_fft; i <= nyhi_fft; i++) {
per = i - ny_pppm*(2*i/ny_pppm);
fky[i] = unitky*per;
j = (ny_pppm - i) % ny_pppm;
per = j - ny_pppm*(2*j/ny_pppm);
fky2[i] = unitky*per;
}
for (i = nzlo_fft; i <= nzhi_fft; i++) {
per = i - nz_pppm*(2*i/nz_pppm);
fkz[i] = unitkz*per;
j = (nz_pppm - i) % nz_pppm;
per = j - nz_pppm*(2*j/nz_pppm);
fkz2[i] = unitkz*per;
}
double sqk,vterm;
double gew2inv = 1/(g_ewald*g_ewald);
n = 0;
for (k = nzlo_fft; k <= nzhi_fft; k++) {
for (j = nylo_fft; j <= nyhi_fft; j++) {
for (i = nxlo_fft; i <= nxhi_fft; i++) {
sqk = fkx[i]*fkx[i] + fky[j]*fky[j] + fkz[k]*fkz[k];
if (sqk == 0.0) {
vg[n][0] = 0.0;
vg[n][1] = 0.0;
vg[n][2] = 0.0;
vg[n][3] = 0.0;
vg[n][4] = 0.0;
vg[n][5] = 0.0;
vg2[n][0] = 0.0;
vg2[n][1] = 0.0;
vg2[n][2] = 0.0;
} else {
vterm = -2.0 * (1.0/sqk + 0.25*gew2inv);
vg[n][0] = 1.0 + vterm*fkx[i]*fkx[i];
vg[n][1] = 1.0 + vterm*fky[j]*fky[j];
vg[n][2] = 1.0 + vterm*fkz[k]*fkz[k];
vg[n][3] = vterm*fkx[i]*fky[j];
vg[n][4] = vterm*fkx[i]*fkz[k];
vg[n][5] = vterm*fky[j]*fkz[k];
vg2[n][0] = vterm*0.5*(fkx[i]*fky[j] + fkx2[i]*fky2[j]);
vg2[n][1] = vterm*0.5*(fkx[i]*fkz[k] + fkx2[i]*fkz2[k]);
vg2[n][2] = vterm*0.5*(fky[j]*fkz[k] + fky2[j]*fkz2[k]);
}
n++;
}
}
}
compute_gf();
if (differentiation_flag == 1) compute_sf_coeff();
}
if (function[1] + function[2] + function[3]) {
delxinv_6 = nx_pppm_6/xprd;
delyinv_6 = ny_pppm_6/yprd;
delzinv_6 = nz_pppm_6/zprd_slab;
delvolinv_6 = delxinv_6*delyinv_6*delzinv_6;
double per;
int i,j,k,n;
for (i = nxlo_fft_6; i <= nxhi_fft_6; i++) {
per = i - nx_pppm_6*(2*i/nx_pppm_6);
fkx_6[i] = unitkx*per;
j = (nx_pppm_6 - i) % nx_pppm_6;
per = j - nx_pppm_6*(2*j/nx_pppm_6);
fkx2_6[i] = unitkx*per;
}
for (i = nylo_fft_6; i <= nyhi_fft_6; i++) {
per = i - ny_pppm_6*(2*i/ny_pppm_6);
fky_6[i] = unitky*per;
j = (ny_pppm_6 - i) % ny_pppm_6;
per = j - ny_pppm_6*(2*j/ny_pppm_6);
fky2_6[i] = unitky*per;
}
for (i = nzlo_fft_6; i <= nzhi_fft_6; i++) {
per = i - nz_pppm_6*(2*i/nz_pppm_6);
fkz_6[i] = unitkz*per;
j = (nz_pppm_6 - i) % nz_pppm_6;
per = j - nz_pppm_6*(2*j/nz_pppm_6);
fkz2_6[i] = unitkz*per;
}
double sqk,vterm;
double erft,expt,nom,denom;
double b,bs,bt;
double rtpi = sqrt(MY_PI);
double gewinv = 1/g_ewald_6;
n = 0;
for (k = nzlo_fft_6; k <= nzhi_fft_6; k++) {
for (j = nylo_fft_6; j <= nyhi_fft_6; j++) {
for (i = nxlo_fft_6; i <= nxhi_fft_6; i++) {
sqk = fkx_6[i]*fkx_6[i] + fky_6[j]*fky_6[j] + fkz_6[k]*fkz_6[k];
if (sqk == 0.0) {
vg_6[n][0] = 0.0;
vg_6[n][1] = 0.0;
vg_6[n][2] = 0.0;
vg_6[n][3] = 0.0;
vg_6[n][4] = 0.0;
vg_6[n][5] = 0.0;
vg2_6[n][0] = 0.0;
vg2_6[n][1] = 0.0;
vg2_6[n][2] = 0.0;
} else {
b = 0.5*sqrt(sqk)*gewinv;
bs = b*b;
bt = bs*b;
erft = 2*bt*rtpi*erfc((double) b);
expt = exp(-bs);
nom = erft - 2*bs*expt;
denom = nom + expt;
if (denom == 0) vterm = 3.0/sqk;
else vterm = 3.0*nom/(sqk*denom);
vg_6[n][0] = 1.0 + vterm*fkx_6[i]*fkx_6[i];
vg_6[n][1] = 1.0 + vterm*fky_6[j]*fky_6[j];
vg_6[n][2] = 1.0 + vterm*fkz_6[k]*fkz_6[k];
vg_6[n][3] = vterm*fkx_6[i]*fky_6[j];
vg_6[n][4] = vterm*fkx_6[i]*fkz_6[k];
vg_6[n][5] = vterm*fky_6[j]*fkz_6[k];
vg2_6[n][0] = vterm*0.5*(fkx_6[i]*fky_6[j] + fkx2_6[i]*fky2_6[j]);
vg2_6[n][1] = vterm*0.5*(fkx_6[i]*fkz_6[k] + fkx2_6[i]*fkz2_6[k]);
vg2_6[n][2] = vterm*0.5*(fky_6[j]*fkz_6[k] + fky2_6[j]*fkz2_6[k]);
}
n++;
}
}
}
compute_gf_6();
if (differentiation_flag == 1) compute_sf_coeff_6();
}
}
/* ----------------------------------------------------------------------
reset local grid arrays and communication stencils
called by fix balance b/c it changed sizes of processor sub-domains
------------------------------------------------------------------------- */
void PPPMDisp::reset_grid()
{
// free all arrays previously allocated
deallocate();
deallocate_peratom();
// reset portion of global grid that each proc owns
if (function[0])
set_grid_local(order,nx_pppm,ny_pppm,nz_pppm,
shift,shiftone,shiftatom_lo,shiftatom_hi,
nlower,nupper,
nxlo_fft,nylo_fft,nzlo_fft,
nxhi_fft,nyhi_fft,nzhi_fft);
if (function[1] + function[2] + function[3])
set_grid_local(order_6,nx_pppm_6,ny_pppm_6,nz_pppm_6,
shift_6,shiftone_6,shiftatom_lo_6,shiftatom_hi_6,
nlower_6,nupper_6,
nxlo_fft_6,nylo_fft_6,nzlo_fft_6,
nxhi_fft_6,nyhi_fft_6,nzhi_fft_6);
// reallocate K-space dependent memory
// check if grid communication is now overlapping if not allowed
// don't invoke allocate_peratom(), compute() will allocate when needed
allocate();
if (function[0]) {
if (!overlap_allowed && !gc->ghost_adjacent())
error->all(FLERR,"PPPMDisp grid stencil extends beyond nearest neighbor processor");
}
if (function[1] + function[2] + function[3]) {
if (!overlap_allowed && !gc6->ghost_adjacent())
error->all(FLERR,"Dispersion PPPMDisp grid stencil extends beyond nearest neighbor proc");
}
// pre-compute Green's function denomiator expansion
// pre-compute 1d charge distribution coefficients
if (function[0]) {
compute_gf_denom(gf_b,order);
compute_rho_coeff(rho_coeff,drho_coeff,order);
if (differentiation_flag == 1)
compute_sf_precoeff(nx_pppm,ny_pppm,nz_pppm,order,
nxlo_fft,nylo_fft,nzlo_fft,
nxhi_fft,nyhi_fft,nzhi_fft,
sf_precoeff1,sf_precoeff2,sf_precoeff3,
sf_precoeff4,sf_precoeff5,sf_precoeff6);
}
if (function[1] + function[2] + function[3]) {
compute_gf_denom(gf_b_6,order_6);
compute_rho_coeff(rho_coeff_6,drho_coeff_6,order_6);
if (differentiation_flag == 1)
compute_sf_precoeff(nx_pppm_6,ny_pppm_6,nz_pppm_6,order_6,
nxlo_fft_6,nylo_fft_6,nzlo_fft_6,
nxhi_fft_6,nyhi_fft_6,nzhi_fft_6,
sf_precoeff1_6,sf_precoeff2_6,sf_precoeff3_6,
sf_precoeff4_6,sf_precoeff5_6,sf_precoeff6_6);
}
// pre-compute volume-dependent coeffs
setup();
}
/* ----------------------------------------------------------------------
compute the PPPM long-range force, energy, virial
------------------------------------------------------------------------- */
void PPPMDisp::compute(int eflag, int vflag)
{
int i;
// set energy/virial flags
// invoke allocate_peratom() if needed for first time
ev_init(eflag,vflag);
if (evflag_atom && !peratom_allocate_flag) allocate_peratom();
// convert atoms from box to lamda coords
if (triclinic == 0) boxlo = domain->boxlo;
else {
boxlo = domain->boxlo_lamda;
domain->x2lamda(atom->nlocal);
}
// extend size of per-atom arrays if necessary
if (atom->nmax > nmax) {
if (function[0]) memory->destroy(part2grid);
if (function[1] + function[2] + function[3]) memory->destroy(part2grid_6);
nmax = atom->nmax;
if (function[0]) memory->create(part2grid,nmax,3,"pppm/disp:part2grid");
if (function[1] + function[2] + function[3])
memory->create(part2grid_6,nmax,3,"pppm/disp:part2grid_6");
}
energy = 0.0;
energy_1 = 0.0;
energy_6 = 0.0;
if (vflag) for (i = 0; i < 6; i++) virial_6[i] = virial_1[i] = 0.0;
// find grid points for all my particles
// distribute partcles' charges/dispersion coefficients on the grid
// communication between processors and remapping two fft
// Solution of poissons equation in k-space and backtransformation
// communication between processors
// calculation of forces
if (function[0]) {
// perform calculations for coulomb interactions only
particle_map_c(delxinv,delyinv,delzinv,shift,part2grid,nupper,nlower,
nxlo_out,nylo_out,nzlo_out,nxhi_out,nyhi_out,nzhi_out);
make_rho_c();
gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR),
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
brick2fft(nxlo_in,nylo_in,nzlo_in,nxhi_in,nyhi_in,nzhi_in,
density_brick,density_fft,work1,remap);
if (differentiation_flag == 1) {
poisson_ad(work1,work2,density_fft,fft1,fft2,
nx_pppm,ny_pppm,nz_pppm,nfft,
nxlo_fft,nylo_fft,nzlo_fft,nxhi_fft,nyhi_fft,nzhi_fft,
nxlo_in,nylo_in,nzlo_in,nxhi_in,nyhi_in,nzhi_in,
energy_1,greensfn,
virial_1,vg,vg2,
u_brick,v0_brick,v1_brick,v2_brick,v3_brick,v4_brick,v5_brick);
gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(FFT_SCALAR),
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
fieldforce_c_ad();
if (vflag_atom)
gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(FFT_SCALAR),
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
} else {
poisson_ik(work1,work2,density_fft,fft1,fft2,
nx_pppm,ny_pppm,nz_pppm,nfft,
nxlo_fft,nylo_fft,nzlo_fft,nxhi_fft,nyhi_fft,nzhi_fft,
nxlo_in,nylo_in,nzlo_in,nxhi_in,nyhi_in,nzhi_in,
energy_1,greensfn,
fkx,fky,fkz,fkx2,fky2,fkz2,
vdx_brick,vdy_brick,vdz_brick,virial_1,vg,vg2,
u_brick,v0_brick,v1_brick,v2_brick,v3_brick,v4_brick,v5_brick);
gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK,3,sizeof(FFT_SCALAR),
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
fieldforce_c_ik();
if (evflag_atom)
gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM,7,sizeof(FFT_SCALAR),
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
}
if (evflag_atom) fieldforce_c_peratom();
}
if (function[1]) {
// perform calculations for geometric mixing
particle_map(delxinv_6,delyinv_6,delzinv_6,shift_6,part2grid_6,
nupper_6,nlower_6,
nxlo_out_6,nylo_out_6,nzlo_out_6,
nxhi_out_6,nyhi_out_6,nzhi_out_6);
make_rho_g();
gc6->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO_GEOM,1,sizeof(FFT_SCALAR),
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
brick2fft(nxlo_in_6,nylo_in_6,nzlo_in_6,nxhi_in_6,nyhi_in_6,nzhi_in_6,
density_brick_g,density_fft_g,work1_6,remap_6);
if (differentiation_flag == 1) {
poisson_ad(work1_6,work2_6,density_fft_g,fft1_6,fft2_6,
nx_pppm_6,ny_pppm_6,nz_pppm_6,nfft_6,
nxlo_fft_6,nylo_fft_6,nzlo_fft_6,nxhi_fft_6,nyhi_fft_6,nzhi_fft_6,
nxlo_in_6,nylo_in_6,nzlo_in_6,nxhi_in_6,nyhi_in_6,nzhi_in_6,
energy_6,greensfn_6,
virial_6,vg_6,vg2_6,
u_brick_g,v0_brick_g,v1_brick_g,v2_brick_g,
v3_brick_g,v4_brick_g,v5_brick_g);
gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_GEOM,1,sizeof(FFT_SCALAR),
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
fieldforce_g_ad();
if (vflag_atom)
gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM_GEOM,6,sizeof(FFT_SCALAR),
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);