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This commit is contained in:
Axel Kohlmeyer
2021-08-28 07:43:18 -04:00
parent f49b94e126
commit 1e37595055
2 changed files with 8 additions and 14 deletions
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15
src/EXTRA-FIX/fix_ttm.cpp
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@ -33,15 +33,11 @@
#include "fmt/chrono.h" #include "fmt/chrono.h"
#include <cmath> #include <cmath>
#include <cstdio>
#include <cstring> #include <cstring>
#include <ctime>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace FixConst; using namespace FixConst;
#define MAXLINE 1024
// OFFSET avoids outside-of-box atoms being rounded to grid pts incorrectly // OFFSET avoids outside-of-box atoms being rounded to grid pts incorrectly
// SHIFT = 0.0 assigns atoms to lower-left grid pt // SHIFT = 0.0 assigns atoms to lower-left grid pt
// SHIFT = 0.5 assigns atoms to nearest 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 // and create a new GridComm, and pass old GC data to new GC
if (domain->box_change) if (domain->box_change)
error->all(FLERR,"Cannot use fix ttm with " error->all(FLERR,"Cannot use fix ttm with changing box shape, size, or sub-domains");
"changing box shape, size, or sub-domains");
// set force prefactors // set force prefactors
@ -497,7 +492,7 @@ void FixTTM::read_electron_temperatures(const std::string &filename)
// check correctness of input data // check correctness of input data
if ((ix < 0) || (ix >= nxgrid) || (iy < 0) || (iy >= nygrid) || (iz < 0) || (iz >= nzgrid)) 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) if (T_tmp < 0.0)
throw parser_error("Fix ttm electron temperatures must be > 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"); FILE *fp = fopen(filename.c_str(),"w");
if (!fp) error->one(FLERR,"Fix ttm could not open output file {}: {}", if (!fp) error->one(FLERR,"Fix ttm could not open output file {}: {}",
filename,utils::getsyserror()); filename,utils::getsyserror());
fmt::print(fp,"# DATE: {:%Y-%m-%d} UNITS: {} COMMENT: Electron temperature grid " fmt::print(fp,"# DATE: {:%Y-%m-%d} UNITS: {} COMMENT: Electron temperature "
"at step {}. Created by fix {}\n", "{}x{}x{} grid at step {}. Created by fix {}\n", current_date,
current_date, update->unit_style, update->ntimestep, style); update->unit_style, nxgrid, nygrid, nzgrid, update->ntimestep, style);
int ix,iy,iz; int ix,iy,iz;

7
src/EXTRA-FIX/fix_ttm_grid.cpp
View File

@ -361,10 +361,9 @@ void FixTTMGrid::write_electron_temperatures(const std::string &filename)
FPout = fopen(filename.c_str(), "w"); FPout = fopen(filename.c_str(), "w");
if (!FPout) error->one(FLERR, "Fix ttm/grid could not open output file"); if (!FPout) error->one(FLERR, "Fix ttm/grid could not open output file");
fmt::print(FPout, fmt::print(FPout,"# DATE: {:%Y-%m-%d} UNITS: {} COMMENT: Electron temperature "
"# DATE: {:%Y-%m-%d} UNITS: {} COMMENT: Electron temperature grid " "{}x{}x{} grid at step {}. Created by fix {}\n", current_date,
"at step {}. Created by fix {}\n", update->unit_style, nxgrid, nygrid, nzgrid, update->ntimestep, style);
current_date, update->unit_style, update->ntimestep, style);
} }
gc->gather(GridComm::FIX, this, 1, sizeof(double), 1, NULL, MPI_DOUBLE); gc->gather(GridComm::FIX, this, 1, sizeof(double), 1, NULL, MPI_DOUBLE);