1 /* ---------------------------------------------------------------------- 2 This is the 3 4 ██╗ ██╗ ██████╗ ██████╗ ██████╗ ██╗ ██╗████████╗███████╗ 5 ██║ ██║██╔════╝ ██╔════╝ ██╔════╝ ██║ ██║╚══██╔══╝██╔════╝ 6 ██║ ██║██║ ███╗██║ ███╗██║ ███╗███████║ ██║ ███████╗ 7 ██║ ██║██║ ██║██║ ██║██║ ██║██╔══██║ ██║ ╚════██║ 8 ███████╗██║╚██████╔╝╚██████╔╝╚██████╔╝██║ ██║ ██║ ███████║ 9 ╚══════╝╚═╝ ╚═════╝ ╚═════╝ ╚═════╝ ╚═╝ ╚═╝ ╚═╝ ╚══════╝® 10 11 DEM simulation engine, released by 12 DCS Computing Gmbh, Linz, Austria 13 http://www.dcs-computing.com, office@dcs-computing.com 14 15 LIGGGHTS® is part of CFDEM®project: 16 http://www.liggghts.com | http://www.cfdem.com 17 18 Core developer and main author: 19 Christoph Kloss, christoph.kloss@dcs-computing.com 20 21 LIGGGHTS® is open-source, distributed under the terms of the GNU Public 22 License, version 2 or later. It is distributed in the hope that it will 23 be useful, but WITHOUT ANY WARRANTY; without even the implied warranty 24 of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. You should have 25 received a copy of the GNU General Public License along with LIGGGHTS®. 26 If not, see http://www.gnu.org/licenses . See also top-level README 27 and LICENSE files. 28 29 LIGGGHTS® and CFDEM® are registered trade marks of DCS Computing GmbH, 30 the producer of the LIGGGHTS® software and the CFDEM®coupling software 31 See http://www.cfdem.com/terms-trademark-policy for details. 32 33 ------------------------------------------------------------------------- 34 Contributing author and copyright for this file: 35 This file is from LAMMPS 36 LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator 37 http://lammps.sandia.gov, Sandia National Laboratories 38 Steve Plimpton, sjplimp@sandia.gov 39 40 Copyright (2003) Sandia Corporation. Under the terms of Contract 41 DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains 42 certain rights in this software. This software is distributed under 43 the GNU General Public License. 44 ------------------------------------------------------------------------- */ 45 46 #ifdef FIX_CLASS 47 48 FixStyle(ave/time,FixAveTime) 49 50 #else 51 52 #ifndef LMP_FIX_AVE_TIME_H 53 #define LMP_FIX_AVE_TIME_H 54 55 #include <stdio.h> 56 #include "fix.h" 57 58 namespace LAMMPS_NS { 59 60 class FixAveTime : public Fix { 61 public: 62 FixAveTime(class LAMMPS *, int, char **); 63 ~FixAveTime(); 64 int setmask(); 65 void init(); 66 void setup(int); 67 void end_of_step(); 68 double compute_scalar(); 69 double compute_vector(int); 70 double compute_array(int,int); 71 void reset_timestep(bigint); 72 73 private: 74 int me,nvalues; 75 int nrepeat,nfreq,irepeat; 76 bigint nvalid; 77 int *which,*argindex,*value2index,*offcol; 78 char **ids; 79 FILE *fp; 80 int nrows; 81 82 int ave,nwindow,nsum,startstep,mode; 83 int noff,overwrite; 84 int *offlist; 85 char *title1,*title2,*title3; 86 long filepos; 87 88 int norm,iwindow,window_limit; 89 double *vector; 90 double *vector_total; 91 double **vector_list; 92 double *column; 93 double **array; 94 double **array_total; 95 double ***array_list; 96 97 void invoke_scalar(bigint); 98 void invoke_vector(bigint); 99 void options(int, char **); 100 void allocate_values(int); 101 bigint nextvalid(); 102 }; 103 104 } 105 106 #endif 107 #endif 108 109 /* ERROR/WARNING messages: 110 111 E: Illegal ... command 112 113 Self-explanatory. Check the input script syntax and compare to the 114 documentation for the command. You can use -echo screen as a 115 command-line option when running LAMMPS to see the offending line. 116 117 E: Compute ID for fix ave/time does not exist 118 119 Self-explanatory. 120 121 E: Fix ID for fix ave/time does not exist 122 123 Self-explanatory. 124 125 E: Invalid fix ave/time off column 126 127 Self-explantory. 128 129 E: Fix ave/time compute does not calculate a scalar 130 131 Self-explantory. 132 133 E: Fix ave/time compute does not calculate a vector 134 135 Self-explantory. 136 137 E: Fix ave/time compute vector is accessed out-of-range 138 139 The index for the vector is out of bounds. 140 141 E: Fix ave/time compute does not calculate an array 142 143 Self-explanatory. 144 145 E: Fix ave/time compute array is accessed out-of-range 146 147 An index for the array is out of bounds. 148 149 E: Fix ave/time fix does not calculate a scalar 150 151 Self-explanatory. 152 153 E: Fix ave/time fix does not calculate a vector 154 155 Self-explanatory. 156 157 E: Fix ave/time fix vector is accessed out-of-range 158 159 The index for the vector is out of bounds. 160 161 E: Fix for fix ave/time not computed at compatible time 162 163 Fixes generate their values on specific timesteps. Fix ave/time 164 is requesting a value on a non-allowed timestep. 165 166 E: Fix ave/time fix does not calculate an array 167 168 Self-explanatory. 169 170 E: Fix ave/time fix array is accessed out-of-range 171 172 An index for the array is out of bounds. 173 174 E: Variable name for fix ave/time does not exist 175 176 Self-explanatory. 177 178 E: Fix ave/time variable is not equal-style variable 179 180 Self-explanatory. 181 182 E: Fix ave/time cannot use variable with vector mode 183 184 Variables produce scalar values. 185 186 E: Fix ave/time columns are inconsistent lengths 187 188 Self-explanatory. 189 190 E: Fix ave/time cannot set output array intensive/extensive from these inputs 191 192 One of more of the vector inputs has individual elements which are 193 flagged as intensive or extensive. Such an input cannot be flagged as 194 all intensive/extensive when turned into an array by fix ave/time. 195 196 E: Cannot open fix ave/time file %s 197 198 The specified file cannot be opened. Check that the path and name are 199 correct. 200 201 E: Fix ave/time missed timestep 202 203 You cannot reset the timestep to a value beyond where the fix 204 expects to next perform averaging. 205 206 */ 207