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 COMMAND_CLASS 15 // clang-format off 16 CommandStyle(read_restart,ReadRestart); 17 // clang-format on 18 #else 19 20 #ifndef LMP_READ_RESTART_H 21 #define LMP_READ_RESTART_H 22 23 #include "command.h" 24 25 namespace LAMMPS_NS { 26 27 class ReadRestart : public Command { 28 public: 29 ReadRestart(class LAMMPS *); 30 void command(int, char **); 31 32 private: 33 int me, nprocs; 34 FILE *fp; 35 36 int multiproc; // 0 = restart file is a single file 37 // 1 = restart file is parallel (multiple files) 38 int multiproc_file; // # of parallel files in restart 39 int nprocs_file; // total # of procs that wrote restart file 40 int revision; // revision number of the restart file format 41 42 // MPI-IO values 43 44 int mpiioflag; // 1 for MPIIO output, else 0 45 class RestartMPIIO *mpiio; // MPIIO for restart file input 46 bigint assignedChunkSize; 47 MPI_Offset assignedChunkOffset, headerOffset; 48 49 std::string file_search(const std::string &); 50 void header(); 51 void type_arrays(); 52 void force_fields(); 53 54 void magic_string(); 55 void endian(); 56 void format_revision(); 57 void check_eof_magic(); 58 void file_layout(); 59 60 int read_int(); 61 bigint read_bigint(); 62 double read_double(); 63 char *read_string(); 64 void read_int_vec(int, int *); 65 void read_double_vec(int, double *); 66 }; 67 68 } // namespace LAMMPS_NS 69 70 #endif 71 #endif 72 73 /* ERROR/WARNING messages: 74 75 E: Illegal ... command 76 77 Self-explanatory. Check the input script syntax and compare to the 78 documentation for the command. You can use -echo screen as a 79 command-line option when running LAMMPS to see the offending line. 80 81 E: Cannot read_restart after simulation box is defined 82 83 The read_restart command cannot be used after a read_data, 84 read_restart, or create_box command. 85 86 E: Read restart MPI-IO input not allowed with % in filename 87 88 This is because a % signifies one file per processor and MPI-IO 89 creates one large file for all processors. 90 91 E: Reading from MPI-IO filename when MPIIO package is not installed 92 93 Self-explanatory. 94 95 E: Cannot open restart file %s 96 97 Self-explanatory. 98 99 E: Invalid flag in peratom section of restart file 100 101 The format of this section of the file is not correct. 102 103 E: Did not assign all restart atoms correctly 104 105 Atoms read in from the restart file were not assigned correctly to 106 processors. This is likely due to some atom coordinates being outside 107 a non-periodic simulation box. Normally this should not happen. You 108 may wish to use the "remap" option on the read_restart command to see 109 if this helps. 110 111 E: Cannot open dir to search for restart file 112 113 Using a "*" in the name of the restart file will open the current 114 directory to search for matching file names. 115 116 E: Found no restart file matching pattern 117 118 When using a "*" in the restart file name, no matching file was found. 119 120 E: Restart file incompatible with current version 121 122 This is probably because you are trying to read a file created with a 123 version of LAMMPS that is too old compared to the current version. 124 Use your older version of LAMMPS and convert the restart file 125 to a data file. 126 127 E: Smallint setting in lmptype.h is not compatible 128 129 Smallint stored in restart file is not consistent with LAMMPS version 130 you are running. 131 132 E: Imageint setting in lmptype.h is not compatible 133 134 Format of imageint stored in restart file is not consistent with 135 LAMMPS version you are running. See the settings in src/lmptype.h 136 137 E: Tagint setting in lmptype.h is not compatible 138 139 Format of tagint stored in restart file is not consistent with LAMMPS 140 version you are running. See the settings in src/lmptype.h 141 142 E: Bigint setting in lmptype.h is not compatible 143 144 Format of bigint stored in restart file is not consistent with LAMMPS 145 version you are running. See the settings in src/lmptype.h 146 147 E: Cannot run 2d simulation with non-periodic Z dimension 148 149 Use the boundary command to make the z dimension periodic in order to 150 run a 2d simulation. 151 152 W: Restart file used different # of processors 153 154 The restart file was written out by a LAMMPS simulation running on a 155 different number of processors. Due to round-off, the trajectories of 156 your restarted simulation may diverge a little more quickly than if 157 you ran on the same # of processors. 158 159 W: Restart file used different 3d processor grid 160 161 The restart file was written out by a LAMMPS simulation running on a 162 different 3d grid of processors. Due to round-off, the trajectories 163 of your restarted simulation may diverge a little more quickly than if 164 you ran on the same # of processors. 165 166 W: Restart file used different newton pair setting, using input script value 167 168 The input script value will override the setting in the restart file. 169 170 W: Restart file used different newton bond setting, using restart file value 171 172 The restart file value will override the setting in the input script. 173 174 W: Restart file used different boundary settings, using restart file values 175 176 Your input script cannot change these restart file settings. 177 178 E: Illegal or unset periodicity in restart 179 180 This error should not normally occur unless the restart file is invalid. 181 182 E: Invalid flag in header section of restart file 183 184 Unrecognized entry in restart file. 185 186 E: Invalid flag in type arrays section of restart file 187 188 Unrecognized entry in restart file. 189 190 E: Invalid flag in force field section of restart file 191 192 Unrecognized entry in restart file. 193 194 E: Restart file is not a multi-proc file 195 196 The file is inconsistent with the filename you specified for it. 197 198 E: Restart file is a multi-proc file 199 200 The file is inconsistent with the filename you specified for it. 201 202 E: Restart file is a MPI-IO file 203 204 The file is inconsistent with the filename you specified for it. 205 206 E: Restart file is not a MPI-IO file 207 208 The file is inconsistent with the filename you specified for it. 209 210 E: Invalid LAMMPS restart file 211 212 The file does not appear to be a LAMMPS restart file since 213 it doesn't contain the correct magic string at the beginning. 214 215 E: Restart file byte ordering is swapped 216 217 The file was written on a machine with different byte-ordering than 218 the machine you are reading it on. Convert it to a text data file 219 instead, on the machine you wrote it on. 220 221 E: Restart file byte ordering is not recognized 222 223 The file does not appear to be a LAMMPS restart file since it doesn't 224 contain a recognized byte-orderomg flag at the beginning. 225 226 E: Illegal size string or corrupt restart 227 228 This error should not normally occur unless the restart file is invalid. 229 230 E: Illegal size integer vector read requested 231 232 This error should not normally occur unless the restart file is invalid. 233 234 E: Illegal size double vector read requested 235 236 This error should not normally occur unless the restart file is invalid. 237 238 */ 239