130 lines
3.4 KiB
C++
130 lines
3.4 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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#ifdef FIX_CLASS
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FixStyle(press/berendsen,FixPressBerendsen)
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#else
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#ifndef LMP_FIX_PRESS_BERENDSEN_H
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#define LMP_FIX_PRESS_BERENDSEN_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixPressBerendsen : public Fix {
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public:
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FixPressBerendsen(class LAMMPS *, int, char **);
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~FixPressBerendsen();
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int setmask();
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void init();
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void setup(int);
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void end_of_step();
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int modify_param(int, char **);
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protected:
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int dimension,which;
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double bulkmodulus;
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int pstyle,pcouple,allremap;
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int p_flag[3]; // 1 if control P on this dim, 0 if not
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double p_start[3],p_stop[3];
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double p_period[3],p_target[3];
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double p_current[3],dilation[3];
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double factor[3];
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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 *rfix; // indices of rigid fixes
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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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void couple();
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void remap();
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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: Invalid fix press/berendsen for a 2d simulation
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The z component of pressure cannot be controlled for a 2d model.
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E: Invalid fix press/berendsen pressure settings
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Settings for coupled dimensions must be the same.
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E: Cannot use fix press/berendsen on a non-periodic dimension
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Self-explanatory.
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E: Fix press/berendsen damping parameters must be > 0.0
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Self-explanatory.
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E: Cannot use fix press/berendsen with triclinic box
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Self-explanatory.
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E: Cannot use fix press/berendsen and fix deform on same component of stress tensor
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These commands both change the box size/shape, so you cannot use both
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together.
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E: Temperature ID for fix press/berendsen does not exist
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Self-explanatory.
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E: Pressure ID for fix press/berendsen 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: 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 NPT is not for group all
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User-assigned temperature to NPT fix does not compute temperature for
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all atoms. Since NPT computes a global pressure, the kinetic energy
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contribution from the temperature is assumed to also be for all atoms.
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Thus the pressure used by NPT could be inaccurate.
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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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