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(ave/chunk,FixAveChunk); 17 // clang-format on 18 #else 19 20 #ifndef LMP_FIX_AVE_CHUNK_H 21 #define LMP_FIX_AVE_CHUNK_H 22 23 #include "fix.h" 24 25 namespace LAMMPS_NS { 26 27 class FixAveChunk : public Fix { 28 public: 29 FixAveChunk(class LAMMPS *, int, char **); 30 ~FixAveChunk(); 31 int setmask(); 32 void init(); 33 void setup(int); 34 void end_of_step(); 35 double compute_array(int, int); 36 double memory_usage(); 37 38 private: 39 int nvalues; 40 int nrepeat, nfreq, irepeat; 41 int normflag, scaleflag, overwrite, biasflag, colextra; 42 bigint nvalid, nvalid_last; 43 double adof, cdof; 44 char *format, *format_user; 45 char *tstring, *sstring, *id_bias; 46 int *which, *argindex, *value2index; 47 char **ids; 48 class Compute *tbias; // ptr to additional bias compute 49 FILE *fp; 50 51 int densityflag; // 1 if density/number or density/mass requested 52 int volflag; // SCALAR/VECTOR for density normalization by volume 53 double chunk_volume_scalar; 54 double *chunk_volume_vec; 55 56 int ave, nwindow; 57 int normcount, iwindow, window_limit; 58 59 int nchunk, maxchunk; 60 char *idchunk; 61 class ComputeChunkAtom *cchunk; 62 int lockforever; 63 64 long filepos; 65 66 int maxvar; 67 double *varatom; 68 69 // one,many,sum vecs/arrays are used with a single Nfreq epoch 70 // total,list vecs/arrays are used across epochs 71 72 double *count_one, *count_many, *count_sum; 73 double **values_one, **values_many, **values_sum; 74 double *count_total, **count_list; 75 double **values_total, ***values_list; 76 77 void allocate(); 78 bigint nextvalid(); 79 }; 80 81 } // namespace LAMMPS_NS 82 83 #endif 84 #endif 85 86 /* ERROR/WARNING messages: 87 88 E: Illegal ... command 89 90 Self-explanatory. Check the input script syntax and compare to the 91 documentation for the command. You can use -echo screen as a 92 command-line option when running LAMMPS to see the offending line. 93 94 E: No values in fix ave/chunk command 95 96 Self-explanatory. 97 98 E: Cannot open fix ave/chunk file %s 99 100 The specified file cannot be opened. Check that the path and name are 101 correct. 102 103 E: Could not find compute ID for temperature bias 104 105 Self-explanatory. 106 107 E: Bias compute does not calculate temperature 108 109 The specified compute must compute temperature. 110 111 E: Bias compute does not calculate a velocity bias 112 113 The specified compute must compute a bias for temperature. 114 115 E: Compute ID for fix ave/chunk does not exist 116 117 Self-explanatory. 118 119 E: Fix ave/chunk compute does not calculate per-atom values 120 121 Self-explanatory. 122 123 E: Fix ave/chunk compute does not calculate a per-atom vector 124 125 Self-explanatory. 126 127 E: Fix ave/chunk compute does not calculate a per-atom array 128 129 Self-explanatory. 130 131 E: Fix ave/chunk compute vector is accessed out-of-range 132 133 Self-explanatory. 134 135 E: Fix ID for fix ave/chunk does not exist 136 137 Self-explanatory. 138 139 E: Fix ave/chunk fix does not calculate per-atom values 140 141 Self-explanatory. 142 143 E: Fix ave/chunk fix does not calculate a per-atom vector 144 145 Self-explanatory. 146 147 E: Fix ave/chunk fix does not calculate a per-atom array 148 149 Self-explanatory. 150 151 E: Fix ave/chunk fix vector is accessed out-of-range 152 153 Self-explanatory. 154 155 E: Variable name for fix ave/chunk does not exist 156 157 Self-explanatory. 158 159 E: Fix ave/chunk variable is not atom-style variable 160 161 Self-explanatory. 162 163 E: Chunk/atom compute does not exist for fix ave/chunk 164 165 Self-explanatory. 166 167 E: Fix ave/chunk does not use chunk/atom compute 168 169 The specified compute is not for a compute chunk/atom command. 170 171 E: Error writing file header 172 173 Something in the output to the file triggered an error. 174 175 E: Fix for fix ave/chunk not computed at compatible time 176 177 Fixes generate their values on specific timesteps. Fix ave/chunk is 178 requesting a value on a non-allowed timestep. 179 180 E: Invalid timestep reset for fix ave/chunk 181 182 Resetting the timestep has invalidated the sequence of timesteps this 183 fix needs to process. 184 185 E: Error writing averaged chunk data 186 187 Something in the output to the file triggered an error. 188 189 */ 190