diff --git a/src/EXTRA-FIX/fix_ttm.cpp b/src/EXTRA-FIX/fix_ttm.cpp index 2509c2b2df..a8db3ad9de 100644 --- a/src/EXTRA-FIX/fix_ttm.cpp +++ b/src/EXTRA-FIX/fix_ttm.cpp @@ -33,15 +33,11 @@ #include "fmt/chrono.h" #include -#include #include -#include using namespace LAMMPS_NS; using namespace FixConst; -#define MAXLINE 1024 - // OFFSET avoids outside-of-box atoms being rounded to grid pts incorrectly // SHIFT = 0.0 assigns atoms to lower-left grid pt // SHIFT = 0.5 assigns atoms to nearest grid pt @@ -235,8 +231,7 @@ void FixTTM::init() // and create a new GridComm, and pass old GC data to new GC if (domain->box_change) - error->all(FLERR,"Cannot use fix ttm with " - "changing box shape, size, or sub-domains"); + error->all(FLERR,"Cannot use fix ttm with changing box shape, size, or sub-domains"); // set force prefactors @@ -497,7 +492,7 @@ void FixTTM::read_electron_temperatures(const std::string &filename) // check correctness of input data if ((ix < 0) || (ix >= nxgrid) || (iy < 0) || (iy >= nygrid) || (iz < 0) || (iz >= nzgrid)) - throw parser_error("Fix ttm invalid grid index in fix ttm input"); + throw parser_error("Fix ttm invalid grid index in fix ttm grid file"); if (T_tmp < 0.0) throw parser_error("Fix ttm electron temperatures must be > 0.0"); @@ -538,9 +533,9 @@ void FixTTM::write_electron_temperatures(const std::string &filename) FILE *fp = fopen(filename.c_str(),"w"); if (!fp) error->one(FLERR,"Fix ttm could not open output file {}: {}", filename,utils::getsyserror()); - fmt::print(fp,"# DATE: {:%Y-%m-%d} UNITS: {} COMMENT: Electron temperature grid " - "at step {}. Created by fix {}\n", - current_date, update->unit_style, update->ntimestep, style); + fmt::print(fp,"# DATE: {:%Y-%m-%d} UNITS: {} COMMENT: Electron temperature " + "{}x{}x{} grid at step {}. Created by fix {}\n", current_date, + update->unit_style, nxgrid, nygrid, nzgrid, update->ntimestep, style); int ix,iy,iz; diff --git a/src/EXTRA-FIX/fix_ttm_grid.cpp b/src/EXTRA-FIX/fix_ttm_grid.cpp index 4de16164bd..3c1c1b2695 100644 --- a/src/EXTRA-FIX/fix_ttm_grid.cpp +++ b/src/EXTRA-FIX/fix_ttm_grid.cpp @@ -361,10 +361,9 @@ void FixTTMGrid::write_electron_temperatures(const std::string &filename) FPout = fopen(filename.c_str(), "w"); if (!FPout) error->one(FLERR, "Fix ttm/grid could not open output file"); - fmt::print(FPout, - "# DATE: {:%Y-%m-%d} UNITS: {} COMMENT: Electron temperature grid " - "at step {}. Created by fix {}\n", - current_date, update->unit_style, update->ntimestep, style); + fmt::print(FPout,"# DATE: {:%Y-%m-%d} UNITS: {} COMMENT: Electron temperature " + "{}x{}x{} grid at step {}. Created by fix {}\n", current_date, + update->unit_style, nxgrid, nygrid, nzgrid, update->ntimestep, style); } gc->gather(GridComm::FIX, this, 1, sizeof(double), 1, NULL, MPI_DOUBLE);