/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, 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 // clang-format off FixStyle(ave/time,FixAveTime); // clang-format on #else #ifndef LMP_FIX_AVE_TIME_H #define LMP_FIX_AVE_TIME_H #include "fix.h" namespace LAMMPS_NS { class FixAveTime : public Fix { public: FixAveTime(class LAMMPS *, int, char **); ~FixAveTime() override; int setmask() override; void init() override; void setup(int) override; void end_of_step() override; double compute_scalar() override; double compute_vector(int) override; double compute_array(int, int) override; private: int me, nvalues; int nrepeat, nfreq, irepeat; bigint nvalid, nvalid_last; int *which, *argindex, *value2index, *offcol; int *varlen; // 1 if value is from variable-length compute char **ids; FILE *fp; int nrows; int any_variable_length; int all_variable_length; int lockforever; int ave, nwindow, startstep, mode; int noff, overwrite; int *offlist; char *format, *format_user; char *title1, *title2, *title3; bigint filepos; int norm, iwindow, window_limit; double *vector; double *vector_total; double **vector_list; double *column; double **array; double **array_total; double ***array_list; int column_length(int); void invoke_scalar(bigint); void invoke_vector(bigint); void options(int, int, char **); void allocate_arrays(); bigint nextvalid(); }; } // namespace LAMMPS_NS #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: No values in fix ave/time command Self-explanatory. E: Invalid fix ave/time off column Self-explanatory. E: Compute ID for fix ave/time does not exist Self-explanatory. E: Fix ave/time compute does not calculate a scalar Self-explanatory. E: Fix ave/time compute does not calculate a vector Self-explanatory. E: Fix ave/time compute vector is accessed out-of-range The index for the vector is out of bounds. E: Fix ave/time compute does not calculate an array Self-explanatory. E: Fix ave/time compute array is accessed out-of-range An index for the array is out of bounds. E: Fix ID for fix ave/time does not exist Self-explanatory. E: Fix ave/time fix does not calculate a scalar Self-explanatory. E: Fix ave/time fix does not calculate a vector Self-explanatory. E: Fix ave/time fix vector cannot be variable length Self-explanatory. E: Fix ave/time fix vector is accessed out-of-range The index for the vector is out of bounds. E: Fix for fix ave/time not computed at compatible time Fixes generate their values on specific timesteps. Fix ave/time is requesting a value on a non-allowed timestep. E: Fix ave/time fix does not calculate an array Self-explanatory. E: Fix ave/time fix array cannot be variable length Self-explanatory. E: Fix ave/time fix array is accessed out-of-range An index for the array is out of bounds. E: Variable name for fix ave/time does not exist Self-explanatory. E: Fix ave/time variable is not equal-style variable Self-explanatory. E: Fix ave/time variable is not vector-style variable UNDOCUMENTED E: Fix ave/time mode vector variable cannot be indexed UNDOCUMENTED E: Error writing file header Something in the output to the file triggered an error. E: Fix ave/time cannot set output array intensive/extensive from these inputs One of more of the vector inputs has individual elements which are flagged as intensive or extensive. Such an input cannot be flagged as all intensive/extensive when turned into an array by fix ave/time. E: Invalid timestep reset for fix ave/time Resetting the timestep has invalidated the sequence of timesteps this fix needs to process. E: Error writing out time averaged data Something in the output to the file triggered an error. E: Fix ave/time vector-style variable changed length UNDOCUMENTED E: Fix ave/time columns are inconsistent lengths Self-explanatory. E: Cannot open fix ave/time file %s The specified file cannot be opened. Check that the path and name are correct. U: Fix ave/time cannot use variable with vector mode Variables produce scalar values. */