/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ #ifdef FIX_CLASS FixStyle(bfield,FixBfield) #else #ifndef LMP_FIX_BFIELD_H #define LMP_FIX_BFIELD_H #include "fix.h" #include "region.h" namespace LAMMPS_NS { class FixBfield : public Fix { public: FixBfield(class LAMMPS *, int, char **); ~FixBfield(); int setmask(); void init(); void setup(int); void min_setup(int); void initial_integrate(int); void post_integrate(); void post_force(int); double memory_usage(); double compute_scalar(); double compute_vector(int); private: Region *region; char *idregion; int varflag,iregion; char *xstr,*ystr,*zstr,*estr; int xvar,yvar,zvar,evar,xstyle,ystyle,zstyle,estyle; int maxatom; double dtf; double **v0, **fb; double B[3]; double omega[3]; double qBm2f; int bmuflag; int qflag; int force_flag; double fsum[4],fsum_all[4]; }; } #endif #endif /* ERROR/WARNING messages: E: Illegal ... command Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. E: Fix bfield requires atom attribute q The atom style defined does not have this attribute. */