292 lines
8.8 KiB
C++
292 lines
8.8 KiB
C++
/* -*- 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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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_FIX_NH_H
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#define LMP_FIX_NH_H
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#include "fix.h" // IWYU pragma: export
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namespace LAMMPS_NS {
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class FixNH : public Fix {
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public:
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FixNH(class LAMMPS *, int, char **);
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~FixNH() 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 initial_integrate_respa(int, int, int) override;
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void pre_force_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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void *extract(const char *, int &) 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, ke_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, allremap;
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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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double drag, tdrag_factor; // drag factor on particle thermostat
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double pdrag_factor; // drag factor on barostat
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int kspace_flag; // 1 if KSpace invoked, 0 if not
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int nrigid; // number of rigid fixes
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int dilate_group_bit; // mask for dilation group
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int *rfix; // indices of rigid fixes
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char *id_dilate; // group name to dilate
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class Irregular *irregular; // for migrating atoms after box flips
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double p_temp; // target temperature for barostat
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int p_temp_flag;
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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 *eta, *eta_dot; // chain thermostat for particles
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double *eta_dotdot;
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double *eta_mass;
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int mtchain; // length of chain
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int mtchain_default_flag; // 1 = mtchain is default
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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 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 factor_eta;
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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 eta_mass_flag; // 1 if eta_mass updated, 0 if not.
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int omega_mass_flag; // 1 if omega_mass updated, 0 if not.
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int etap_mass_flag; // 1 if etap_mass updated, 0 if not.
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int dipole_flag; // 1 if dipole is updated, 0 if not.
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int dlm_flag; // 1 if using the DLM rotational integrator, 0 if not
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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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};
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} // namespace LAMMPS_NS
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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: Target temperature for fix nvt/npt/nph cannot be 0.0
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Self-explanatory.
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E: Invalid fix nvt/npt/nph command for a 2d simulation
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Cannot control z dimension in a 2d model.
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E: Fix nvt/npt/nph dilate group ID does not exist
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Self-explanatory.
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E: Invalid fix nvt/npt/nph command pressure settings
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If multiple dimensions are coupled, those dimensions must be
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specified.
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E: Cannot use fix nvt/npt/nph on a non-periodic dimension
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When specifying a diagonal pressure component, the dimension must be
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periodic.
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E: Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension
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When specifying an off-diagonal pressure component, the 2nd of the two
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dimensions must be periodic. E.g. if the xy component is specified,
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then the y dimension must be periodic.
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E: Cannot use fix nvt/npt/nph with yz scaling when z is non-periodic dimension
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The 2nd dimension in the barostatted tilt factor must be periodic.
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E: Cannot use fix nvt/npt/nph with xz scaling when z is non-periodic dimension
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The 2nd dimension in the barostatted tilt factor must be periodic.
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E: Cannot use fix nvt/npt/nph with xy scaling when y is non-periodic dimension
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The 2nd dimension in the barostatted tilt factor must be periodic.
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E: Cannot use fix nvt/npt/nph with both yz dynamics and yz scaling
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Self-explanatory.
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E: Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling
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Self-explanatory.
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E: Cannot use fix nvt/npt/nph with both xy dynamics and xy scaling
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Self-explanatory.
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E: Can not specify Pxy/Pxz/Pyz in fix nvt/npt/nph with non-triclinic box
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Only triclinic boxes can be used with off-diagonal pressure components.
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See the region prism command for details.
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E: Invalid fix nvt/npt/nph pressure settings
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Settings for coupled dimensions must be the same.
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E: Using update dipole flag requires atom style sphere
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Self-explanatory.
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E: Using update dipole flag requires atom attribute mu
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Self-explanatory.
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E: Fix nvt/npt/nph damping parameters must be > 0.0
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Self-explanatory.
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E: Thermostat in fix nvt/npt/nph is incompatible with ptemp command
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Self-explanatory.
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E: Cannot use fix npt and fix deform on same component of stress tensor
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This would be changing the same box dimension twice.
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E: Temperature ID for fix nvt/npt does not exist
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Self-explanatory.
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E: Pressure ID for fix npt/nph does not exist
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Self-explanatory.
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E: Current temperature too close to zero, consider using ptemp setting
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The current temperature is close to zero and may cause numerical instability. The user may want to specify a different target temperature using the ptemp setting.
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E: Non-numeric pressure - simulation unstable
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UNDOCUMENTED
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E: Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state
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Self-explanatory. The change in the box tilt is too extreme
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on a short timescale.
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E: Could not find fix_modify temperature ID
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The compute ID for computing temperature does not exist.
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E: Fix_modify temperature ID does not compute temperature
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The compute ID assigned to the fix must compute temperature.
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W: Temperature for fix modify is not for group all
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The temperature compute is being used with a pressure calculation
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which does operate on group all, so this may be inconsistent.
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E: Pressure ID for fix modify does not exist
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Self-explanatory.
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E: Could not find fix_modify pressure ID
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The compute ID for computing pressure does not exist.
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E: Fix_modify pressure ID does not compute pressure
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The compute ID assigned to the fix must compute pressure.
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U: The dlm flag must be used with update dipole
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Self-explanatory.
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*/
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