punt drude too
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/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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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_FIX_TGNH_DRUDE_KOKKOS_H
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#define LMP_FIX_TGNH_DRUDE_KOKKOS_H
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#include "fix_tgnh_drude_kokkos.h"
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namespace LAMMPS_NS {
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class FixTGNHDrudeKokkos : public FixTGNHDrude {
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public:
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FixTGNHDrudeKokkos(class LAMMPS *, int, char **);
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~FixTGNHDrudeKokkos() override;
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int setmask() override;
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void init() override;
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void setup(int) override;
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void initial_integrate(int) override;
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void final_integrate() override;
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void pre_force_respa(int, int, int) override;
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void initial_integrate_respa(int, int, int) override;
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void final_integrate_respa(int, int) override;
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void pre_exchange() override;
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double compute_scalar() override;
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double compute_vector(int) override;
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void write_restart(FILE *) override;
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virtual int pack_restart_data(double *); // pack restart data
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void restart(char *) override;
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int modify_param(int, char **) override;
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void reset_target(double) override;
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void reset_dt() override;
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double memory_usage() override;
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protected:
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int dimension, which;
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double dtv, dtf, dthalf, dt4, dt8, dto;
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double boltz, nktv2p, tdof;
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double vol0; // reference volume
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double t0; // reference temperature
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// used for barostat mass
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double t_start, t_stop;
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double t_current, t_target;
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double t_freq;
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int tstat_flag; // 1 if control T
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int pstat_flag; // 1 if control P
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int pstyle, pcouple;
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int p_flag[6]; // 1 if control P on this dim, 0 if not
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double p_start[6], p_stop[6];
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double p_freq[6], p_target[6];
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double omega[6], omega_dot[6];
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double omega_mass[6];
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double p_current[6];
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int kspace_flag; // 1 if KSpace invoked, 0 if not
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std::vector<Fix *> rfix; // indices of rigid fixes
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class Irregular *irregular; // for migrating atoms after box flips
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int nlevels_respa;
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double *step_respa;
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char *id_temp, *id_press;
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class Compute *temperature, *pressure;
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int tcomputeflag, pcomputeflag; // 1 = compute was created by fix
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// 0 = created externally
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double *etamol;
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double *etamol_dot; // chain thermostat for motion of whole molecules
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double *etamol_dotdot;
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double *etamol_mass;
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double *etaint;
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double *etaint_dot; // chain thermostat for internal DOFs
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double *etaint_dotdot;
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double *etaint_mass;
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double *etadrude;
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double *etadrude_dot; // chain thermostat for Drude relative motions
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double *etadrude_dotdot;
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double *etadrude_mass;
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double *etap; // chain thermostat for barostat
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double *etap_dot;
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double *etap_dotdot;
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double *etap_mass;
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int mtchain; // length of chain
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int mpchain; // length of chain
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int mtk_flag; // 0 if using Hoover barostat
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int pdim; // number of barostatted dims
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double p_freq_max; // maximum barostat frequency
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double p_hydro; // hydrostatic target pressure
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int nc_tchain, nc_pchain;
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double sigma[6]; // scaled target stress
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double fdev[6]; // deviatoric force on barostat
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int deviatoric_flag; // 0 if target stress tensor is hydrostatic
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double h0_inv[6]; // h_inv of reference (zero strain) box
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int nreset_h0; // interval for resetting h0
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double mtk_term1, mtk_term2; // Martyna-Tobias-Klein corrections
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int scaleyz; // 1 if yz scaled with lz
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int scalexz; // 1 if xz scaled with lz
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int scalexy; // 1 if xy scaled with ly
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int flipflag; // 1 if box flips are invoked as needed
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int pre_exchange_flag; // set if pre_exchange needed for box flips
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double fixedpoint[3]; // location of dilation fixed-point
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void couple();
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virtual void remap();
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void nhc_temp_integrate();
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void nhc_press_integrate();
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virtual void nve_x(); // may be overwritten by child classes
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virtual void nve_v();
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virtual void nh_v_press();
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virtual void nh_v_temp();
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virtual void compute_temp_target();
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virtual int size_restart_global();
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void compute_sigma();
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void compute_deviatoric();
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double compute_strain_energy();
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void compute_press_target();
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void nh_omega_dot();
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class FixDrude *fix_drude;
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int n_mol; // number of molecules in the system
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double *mass_mol;
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double dof_mol, dof_int, dof_drude; // DOFs of different modes in the fix group
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void setup_mol_mass_dof();
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double **v_mol, **v_mol_tmp;
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void compute_temp_mol_int_drude(bool); // calculate the temperatures of three sets of DOFs
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bool temp_computed_end_of_step = false;
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double tdrude_target, tdrude_freq;
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double t_mol, t_int, t_drude;
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double ke2mol, ke2int, ke2drude;
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double ke2mol_target, ke2int_target, ke2drude_target;
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double factor_eta_mol, factor_eta_int, factor_eta_drude;
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double propagate(double *, double *, double *, const double *, const double &, const double &,
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const double &) const;
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};
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} // namespace LAMMPS_NS
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#endif
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@ -1,53 +0,0 @@
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// clang-format off
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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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: Mitch Murphy (alphataubio at gmail)
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------------------------------------------------------------------------- */
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#include "fix_tgnpt_drude_kokkos.h"
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#include "error.h"
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#include "modify.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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FixTGNPTDrudeKokkos::FixTGNPTDrudeKokkos(LAMMPS *lmp, int narg, char **arg) :
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FixTGNHDrudeKokkos(lmp, narg, arg)
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{
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if (!tstat_flag)
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error->all(FLERR,"Temperature control must be used with fix npt");
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if (!pstat_flag)
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error->all(FLERR,"Pressure control must be used with fix npt");
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// create a new compute temp style
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// id = fix-ID + temp
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// compute group = all since pressure is always global (group all)
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// and thus its KE/temperature contribution should use group all
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id_temp = utils::strdup(std::string(id) + "_temp");
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modify->add_compute(fmt::format("{} all temp",id_temp));
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tcomputeflag = 1;
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// create a new compute pressure style
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// id = fix-ID + press, compute group = all
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// pass id_temp as 4th arg to pressure constructor
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id_press = utils::strdup(std::string(id) + "_press");
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modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
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pcomputeflag = 1;
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}
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@ -1,37 +0,0 @@
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/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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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 FIX_CLASS
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// clang-format off
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FixStyle(tgnpt/drude/kk,FixTGNPTDrudeKokkos<LMPDeviceType>);
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FixStyle(tgnpt/drude/kk/device,FixTGNPTDrudeKokkos<LMPDeviceType>);
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FixStyle(tgnpt/drude/kk/host,FixTGNPTDrudeKokkos<LMPHostType>);
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// clang-format on
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#else
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#ifndef LMP_FIX_TGNPT_DRUDE_KOKKOS_H
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#define LMP_FIX_TGNPT_DRUDE_KOKKOS_H
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#include "fix_tgnh_drude_kokkos.h"
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namespace LAMMPS_NS {
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class FixTGNPTDrudeKokkos : public FixTGNHDrudeKokkos {
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public:
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FixTGNPTDrudeKokkos(class LAMMPS *, int, char **);
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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@ -1,44 +0,0 @@
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// clang-format off
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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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: Mitch Murphy (alphataubio at gmail)
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------------------------------------------------------------------------- */
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#include "fix_tgnvt_drude_kokkos.h"
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#include "error.h"
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#include "group.h"
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#include "modify.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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FixTGNVTDrudeKokkos::FixTGNVTDrudeKokkos(LAMMPS *lmp, int narg, char **arg) :
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FixTGNHDrudeKokkos(lmp, narg, arg)
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{
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if (!tstat_flag)
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error->all(FLERR,"Temperature control must be used with fix nvt");
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if (pstat_flag)
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error->all(FLERR,"Pressure control can not be used with fix nvt");
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// create a new compute temp style
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// id = fix-ID + temp
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id_temp = utils::strdup(std::string(id) + "_temp");
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modify->add_compute(fmt::format("{} {} temp",id_temp,group->names[igroup]));
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tcomputeflag = 1;
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}
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@ -1,37 +0,0 @@
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/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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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 FIX_CLASS
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// clang-format off
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FixStyle(tgnvt/drude/kk,FixTGNVTDrudeKokkos<LMPDeviceType>);
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FixStyle(tgnvt/drude/kk/device,FixTGNVTDrudeKokkos<LMPDeviceType>);
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FixStyle(tgnvt/drude/kk/host,FixTGNVTDrudeKokkos<LMPHostType>);
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// clang-format on
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#else
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#ifndef LMP_FIX_TGNVT_DRUDE_KOKKOS_H
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#define LMP_FIX_TGNVT_DRUDE_KOKKOS_H
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#include "fix_tgnh_drude_kokkos.h"
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namespace LAMMPS_NS {
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class FixTGNVTDrudeKokkos : public FixTGNHDrudeKokkos {
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public:
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FixTGNVTDrudeKokkos(class LAMMPS *, int, char **);
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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