197 lines
5.7 KiB
C++
197 lines
5.7 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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#ifdef FIX_CLASS
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// clang-format off
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FixStyle(box/relax,FixBoxRelax);
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// clang-format on
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#else
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#ifndef LMP_FIX_BOX_RELAX_H
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#define LMP_FIX_BOX_RELAX_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixBoxRelax : public Fix {
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public:
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FixBoxRelax(class LAMMPS *, int, char **);
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~FixBoxRelax();
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int setmask();
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void init();
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double min_energy(double *);
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void min_store();
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void min_clearstore();
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void min_pushstore();
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void min_popstore();
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int min_reset_ref();
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void min_step(double, double *);
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double max_alpha(double *);
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int min_dof();
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int modify_param(int, char **);
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private:
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int p_flag[6];
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int pstyle, pcouple, allremap;
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int dimension;
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double p_target[6], p_current[6];
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double vol0, xprdinit, yprdinit, zprdinit;
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double vmax, pv2e, pflagsum;
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int kspace_flag;
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int current_lifo; // LIFO stack pointer
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double boxlo0[2][3]; // box bounds at start of line search
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double boxhi0[2][3];
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double boxtilt0[2][3]; // xy,xz,yz tilts at start of line search
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double ds[6]; // increment in scale matrix
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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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double fixedpoint[3]; // Location of dilation fixed-point
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char *id_temp, *id_press;
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class Compute *temperature, *pressure;
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int tflag, pflag;
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int nrigid;
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int *rfix;
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double sigma[6]; // scaled target stress
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double utsigma[3]; // weighting for upper-tri elements
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// of modified sigma
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int sigmamod_flag; // 1 if modified sigma to be used
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double fdev[6]; // Deviatoric force on cell
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int deviatoric_flag; // 0 if target stress tensor is hydrostatic
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double h0[6]; // h_inv of reference (zero strain) box
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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 p_hydro; // hydrostatic component of target stress
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void remap();
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void couple();
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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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double compute_scalar();
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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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/* 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: Invalid fix box/relax command for a 2d simulation
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Fix box/relax styles involving the z dimension cannot be used in
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a 2d simulation.
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E: Invalid fix box/relax command pressure settings
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If multiple dimensions are coupled, those dimensions must be specified.
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E: Cannot use fix box/relax 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 box/relax 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 box/relax with tilt factor scaling on a 2nd non-periodic dimension
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When specifying scaling on a tilt factor 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 box/relax with both relaxation and scaling on a tilt factor
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When specifying scaling on a tilt factor component, that component can not
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also be controlled by the barostat. E.g. if scalexy yes is specified and
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also keyword tri or xy, this is wrong.
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E: Can not specify Pxy/Pxz/Pyz in fix box/relax 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 box/relax pressure settings
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Settings for coupled dimensions must be the same.
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E: Temperature ID for fix box/relax does not exist
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Self-explanatory.
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E: Pressure ID for fix box/relax does not exist
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The compute ID needed to compute pressure for the fix does not
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exist.
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E: Attempt to push beyond stack limit in fix box/relax
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Internal LAMMPS error. Please report it to the developers.
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E: Attempt to pop empty stack in fix box/relax
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Internal LAMMPS error. Please report it to the developers.
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E: Fix box/relax generated negative box length
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The pressure being applied is likely too large. Try applying
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it incrementally, to build to the high pressure.
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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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*/
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