1 /* -*- c++ -*- ---------------------------------------------------------- 2 LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator 3 https://www.lammps.org/, Sandia National Laboratories 4 Steve Plimpton, sjplimp@sandia.gov 5 6 Copyright (2003) Sandia Corporation. Under the terms of Contract 7 DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains 8 certain rights in this software. This software is distributed under 9 the GNU General Public License. 10 11 See the README file in the top-level LAMMPS directory. 12 ------------------------------------------------------------------------- */ 13 14 #ifdef FIX_CLASS 15 // clang-format off 16 FixStyle(tmd,FixTMD); 17 // clang-format on 18 #else 19 20 #ifndef LMP_FIX_TMD_H 21 #define LMP_FIX_TMD_H 22 23 #include "fix.h" 24 25 namespace LAMMPS_NS { 26 27 class FixTMD : public Fix { 28 public: 29 FixTMD(class LAMMPS *, int, char **); 30 ~FixTMD(); 31 int setmask(); 32 void init(); 33 void initial_integrate(int); 34 void initial_integrate_respa(int, int, int); 35 36 double memory_usage(); 37 void grow_arrays(int); 38 void copy_arrays(int, int, int); 39 int pack_exchange(int, double *); 40 int unpack_exchange(int, double *); 41 void reset_dt(); 42 43 private: 44 int me; 45 int nfileevery, compressed; 46 bigint previous_stat; 47 FILE *fp; 48 double rho_start, rho_stop, rho_old, masstotal; 49 double dtv, dtf; 50 double *step_respa; 51 double work_lambda, work_analytical; 52 double **xf, **xold; 53 54 void readfile(char *); 55 void open(char *); 56 }; 57 58 } // namespace LAMMPS_NS 59 60 #endif 61 #endif 62 63 /* ERROR/WARNING messages: 64 65 E: Illegal ... command 66 67 Self-explanatory. Check the input script syntax and compare to the 68 documentation for the command. You can use -echo screen as a 69 command-line option when running LAMMPS to see the offending line. 70 71 E: Cannot use fix TMD unless atom map exists 72 73 Using this fix requires the ability to lookup an atom index, which is 74 provided by an atom map. An atom map does not exist (by default) for 75 non-molecular problems. Using the atom_modify map command will force 76 an atom map to be created. 77 78 E: Cannot open fix tmd file %s 79 80 The output file for the fix tmd command cannot be opened. Check that 81 the path and name are correct. 82 83 E: Cannot use fix TMD on massless group 84 85 UNDOCUMENTED 86 87 E: Fix tmd must come after integration fixes 88 89 Any fix tmd command must appear in the input script after all time 90 integration fixes (nve, nvt, npt). See the fix tmd documentation for 91 details. 92 93 E: Incorrect format in TMD target file 94 95 Format of file read by fix tmd command is incorrect. 96 97 W: Ignoring empty or incorrectly formatted line in target file 98 99 UNDOCUMENTED 100 101 E: TMD target file did not list all group atoms 102 103 The target file for the fix tmd command did not list all atoms in the 104 fix group. 105 106 E: Cannot open gzipped file 107 108 LAMMPS was compiled without support for reading and writing gzipped 109 files through a pipeline to the gzip program with -DLAMMPS_GZIP. 110 111 E: Cannot open file %s 112 113 The specified file cannot be opened. Check that the path and name are 114 correct. If the file is a compressed file, also check that the gzip 115 executable can be found and run. 116 117 */ 118