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/* -*- 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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#ifdef KSPACE_CLASS
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KSpaceStyle(pppm/stagger,PPPMStagger)
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#else
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#ifndef LMP_PPPM_STAGGER_H
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#define LMP_PPPM_STAGGER_H
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#include "pppm.h"
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namespace LAMMPS_NS {
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class PPPMStagger : public PPPM {
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public:
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PPPMStagger(class LAMMPS *, int, char **);
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virtual ~PPPMStagger();
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virtual void init();
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virtual void compute(int, int);
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virtual int timing_1d(int, double &);
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virtual int timing_3d(int, double &);
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protected:
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int nstagger;
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double stagger;
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double **gf_b2;
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virtual double compute_qopt();
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double compute_qopt_ad();
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virtual void compute_gf_denom();
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virtual void compute_gf_ik();
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virtual void compute_gf_ad();
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virtual void particle_map();
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virtual void make_rho();
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virtual void fieldforce_ik();
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virtual void fieldforce_ad();
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virtual void fieldforce_peratom();
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inline double gf_denom2(const double &x, const double &y,
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const double &z) const {
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double sx,sy,sz;
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double x2 = x*x;
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double y2 = y*y;
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double z2 = z*z;
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double xl = x;
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double yl = y;
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double zl = z;
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for (int l = 0; l < order; l++) {
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sx += gf_b2[order][l]*xl;
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sy += gf_b2[order][l]*yl;
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sz += gf_b2[order][l]*zl;
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xl *= x2;
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yl *= y2;
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zl *= z2;
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}
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double s = sx*sy*sz;
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return s*s;
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};
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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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: Cannot (yet) use kspace_style pppm/stagger with triclinic systems
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This feature is not yet supported.
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E: Out of range atoms - cannot compute PPPM
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One or more atoms are attempting to map their charge to a PPPM grid
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point that is not owned by a processor. This is likely for one of two
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reasons, both of them bad. First, it may mean that an atom near the
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boundary of a processor's sub-domain has moved more than 1/2 the
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"neighbor skin distance"_neighbor.html without neighbor lists being
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rebuilt and atoms being migrated to new processors. This also means
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you may be missing pairwise interactions that need to be computed.
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The solution is to change the re-neighboring criteria via the
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"neigh_modify"_neigh_modify command. The safest settings are "delay 0
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every 1 check yes". Second, it may mean that an atom has moved far
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outside a processor's sub-domain or even the entire simulation box.
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This indicates bad physics, e.g. due to highly overlapping atoms, too
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large a timestep, etc.
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*/
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/* -*- 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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#ifdef KSPACE_CLASS
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KSpaceStyle(pppm/stagger,PPPMStagger)
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#else
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#ifndef LMP_PPPM_STAGGER_H
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#define LMP_PPPM_STAGGER_H
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#include "pppm.h"
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namespace LAMMPS_NS {
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class PPPMStagger : public PPPM {
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public:
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PPPMStagger(class LAMMPS *, int, char **);
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virtual ~PPPMStagger();
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virtual void init();
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virtual void compute(int, int);
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virtual int timing_1d(int, double &);
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virtual int timing_3d(int, double &);
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protected:
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int nstagger;
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double stagger;
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double **gf_b2;
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virtual double compute_qopt();
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double compute_qopt_ad();
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virtual void compute_gf_denom();
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virtual void compute_gf_ik();
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virtual void compute_gf_ad();
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virtual void particle_map();
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virtual void make_rho();
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virtual void fieldforce_ik();
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virtual void fieldforce_ad();
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virtual void fieldforce_peratom();
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inline double gf_denom2(const double &x, const double &y,
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const double &z) const {
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double sx,sy,sz;
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double x2 = x*x;
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double y2 = y*y;
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double z2 = z*z;
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double xl = x;
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double yl = y;
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double zl = z;
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for (int l = 0; l < order; l++) {
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sx += gf_b2[order][l]*xl;
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sy += gf_b2[order][l]*yl;
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sz += gf_b2[order][l]*zl;
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xl *= x2;
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yl *= y2;
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zl *= z2;
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}
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double s = sx*sy*sz;
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return s*s;
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};
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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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: Cannot (yet) use kspace_style pppm/stagger with triclinic systems
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This feature is not yet supported.
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E: Out of range atoms - cannot compute PPPM
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One or more atoms are attempting to map their charge to a PPPM grid
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point that is not owned by a processor. This is likely for one of two
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reasons, both of them bad. First, it may mean that an atom near the
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boundary of a processor's sub-domain has moved more than 1/2 the
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"neighbor skin distance"_neighbor.html without neighbor lists being
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rebuilt and atoms being migrated to new processors. This also means
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you may be missing pairwise interactions that need to be computed.
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The solution is to change the re-neighboring criteria via the
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"neigh_modify"_neigh_modify command. The safest settings are "delay 0
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every 1 check yes". Second, it may mean that an atom has moved far
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outside a processor's sub-domain or even the entire simulation box.
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This indicates bad physics, e.g. due to highly overlapping atoms, too
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large a timestep, etc.
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*/
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