267 lines
9.2 KiB
C++
267 lines
9.2 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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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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#ifndef LMP_KSPACE_H
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#define LMP_KSPACE_H
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#include "pointers.h"
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#include "accelerator_kokkos.h"
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#ifdef FFT_SINGLE
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typedef float FFT_SCALAR;
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#define MPI_FFT_SCALAR MPI_FLOAT
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#else
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typedef double FFT_SCALAR;
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#define MPI_FFT_SCALAR MPI_DOUBLE
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#endif
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namespace LAMMPS_NS {
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class KSpace : protected Pointers {
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friend class ThrOMP;
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friend class FixOMP;
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public:
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double energy; // accumulated energies
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double energy_1,energy_6;
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double virial[6]; // accumulated virial
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double *eatom,**vatom; // accumulated per-atom energy/virial
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double e2group; // accumulated group-group energy
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double f2group[3]; // accumulated group-group force
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int triclinic_support; // 1 if supports triclinic geometries
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int ewaldflag; // 1 if a Ewald solver
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int pppmflag; // 1 if a PPPM solver
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int msmflag; // 1 if a MSM solver
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int dispersionflag; // 1 if a LJ/dispersion solver
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int tip4pflag; // 1 if a TIP4P solver
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int dipoleflag; // 1 if a dipole solver
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int differentiation_flag;
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int neighrequest_flag; // used to avoid obsolete construction
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// of neighbor lists
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int mixflag; // 1 if geometric mixing rules are enforced
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// for LJ coefficients
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int slabflag;
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int scalar_pressure_flag; // 1 if using MSM fast scalar pressure
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double slab_volfactor;
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int warn_nonneutral; // 0 = error if non-neutral system
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// 1 = warn once if non-neutral system
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// 2 = warn, but already warned
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int warn_nocharge; // 0 = already warned
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// 1 = warn if zero charge
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int order,order_6,order_allocated;
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double accuracy; // accuracy of KSpace solver (force units)
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double accuracy_absolute; // user-specified accuracy in force units
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double accuracy_relative; // user-specified dimensionless accuracy
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// accurary = acc_rel * two_charge_force
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double accuracy_real_6; // real space accuracy for
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// dispersion solver (force units)
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double accuracy_kspace_6; // reciprocal space accuracy for
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// dispersion solver (force units)
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int auto_disp_flag; // use automatic parameter generation for pppm/disp
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double two_charge_force; // force in user units of two point
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// charges separated by 1 Angstrom
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double g_ewald,g_ewald_6;
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int nx_pppm,ny_pppm,nz_pppm; // global FFT grid for Coulombics
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int nx_pppm_6,ny_pppm_6,nz_pppm_6; // global FFT grid for dispersion
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int nx_msm_max,ny_msm_max,nz_msm_max;
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int group_group_enable; // 1 if style supports group/group calculation
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// KOKKOS host/device flag and data masks
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ExecutionSpace execution_space;
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unsigned int datamask_read,datamask_modify;
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int copymode;
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int compute_flag; // 0 if skip compute()
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int fftbench; // 0 if skip FFT timing
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int collective_flag; // 1 if use MPI collectives for FFT/remap
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int stagger_flag; // 1 if using staggered PPPM grids
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double splittol; // tolerance for when to truncate splitting
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KSpace(class LAMMPS *, int, char **);
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virtual ~KSpace();
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void triclinic_check();
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void modify_params(int, char **);
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void *extract(const char *);
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void compute_dummy(int, int);
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// triclinic
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void x2lamdaT(double *, double *);
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void lamda2xT(double *, double *);
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void lamda2xvector(double *, double *);
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void kspacebbox(double, double *);
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// public so can be called by commands that change charge
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void qsum_qsq();
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// general child-class methods
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virtual void init() = 0;
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virtual void setup() = 0;
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virtual void setup_grid() {};
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virtual void compute(int, int) = 0;
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virtual void compute_group_group(int, int, int) {};
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virtual void pack_forward(int, FFT_SCALAR *, int, int *) {};
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virtual void unpack_forward(int, FFT_SCALAR *, int, int *) {};
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virtual void pack_reverse(int, FFT_SCALAR *, int, int *) {};
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virtual void unpack_reverse(int, FFT_SCALAR *, int, int *) {};
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virtual void pack_forward_kokkos(int, DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};
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virtual void unpack_forward_kokkos(int, DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};
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virtual void pack_reverse_kokkos(int, DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};
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virtual void unpack_reverse_kokkos(int, DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};
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virtual int timing(int, double &, double &) {return 0;}
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virtual int timing_1d(int, double &) {return 0;}
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virtual int timing_3d(int, double &) {return 0;}
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virtual double memory_usage() {return 0.0;}
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/* ----------------------------------------------------------------------
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compute gamma for MSM and pair styles
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see Eq 4 from Parallel Computing 35 (2009) 164177
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------------------------------------------------------------------------- */
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double gamma(const double &rho) const
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{
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if (rho <= 1.0) {
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const int split_order = order/2;
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const double rho2 = rho*rho;
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double g = gcons[split_order][0];
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double rho_n = rho2;
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for (int n = 1; n <= split_order; n++) {
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g += gcons[split_order][n]*rho_n;
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rho_n *= rho2;
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}
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return g;
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} else return (1.0/rho);
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}
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/* ----------------------------------------------------------------------
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compute the derivative of gamma for MSM and pair styles
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see Eq 4 from Parallel Computing 35 (2009) 164-177
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------------------------------------------------------------------------- */
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double dgamma(const double &rho) const
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{
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if (rho <= 1.0) {
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const int split_order = order/2;
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const double rho2 = rho*rho;
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double dg = dgcons[split_order][0]*rho;
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double rho_n = rho*rho2;
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for (int n = 1; n < split_order; n++) {
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dg += dgcons[split_order][n]*rho_n;
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rho_n *= rho2;
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}
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return dg;
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} else return (-1.0/rho/rho);
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}
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double **get_gcons() { return gcons; }
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double **get_dgcons() { return dgcons; }
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protected:
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int gridflag,gridflag_6;
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int gewaldflag,gewaldflag_6;
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int minorder,overlap_allowed;
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int adjust_cutoff_flag;
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int suffix_flag; // suffix compatibility flag
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bigint natoms_original;
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double scale,qqrd2e;
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double qsum,qsqsum,q2;
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double **gcons,**dgcons; // accumulated per-atom energy/virial
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int evflag,evflag_atom;
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int eflag_either,eflag_global,eflag_atom;
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int vflag_either,vflag_global,vflag_atom;
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int maxeatom,maxvatom;
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int kewaldflag; // 1 if kspace range set for Ewald sum
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int kx_ewald,ky_ewald,kz_ewald; // kspace settings for Ewald sum
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void pair_check();
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void ev_setup(int, int, int alloc = 1);
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double estimate_table_accuracy(double, double);
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};
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}
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#endif
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/* ERROR/WARNING messages:
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E: KSpace style does not yet support triclinic geometries
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The specified kspace style does not allow for non-orthogonal
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simulation boxes.
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E: KSpace solver requires a pair style
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No pair style is defined.
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E: KSpace style is incompatible with Pair style
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Setting a kspace style requires that a pair style with matching
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long-range Coulombic or dispersion components be used.
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W: Using kspace solver on system with no charge
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Self-explanatory.
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E: System is not charge neutral, net charge = %g
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The total charge on all atoms on the system is not 0.0.
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For some KSpace solvers this is an error.
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W: System is not charge neutral, net charge = %g
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The total charge on all atoms on the system is not 0.0.
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For some KSpace solvers this is only a warning.
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W: For better accuracy use 'pair_modify table 0'
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The user-specified force accuracy cannot be achieved unless the table
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feature is disabled by using 'pair_modify table 0'.
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Bad kspace_modify slab parameter
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Kspace_modify value for the slab/volume keyword must be >= 2.0.
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W: Kspace_modify slab param < 2.0 may cause unphysical behavior
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The kspace_modify slab parameter should be larger to insure periodic
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grids padded with empty space do not overlap.
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E: Bad kspace_modify kmax/ewald parameter
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Kspace_modify values for the kmax/ewald keyword must be integers > 0
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E: Kspace_modify eigtol must be smaller than one
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Self-explanatory.
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*/
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