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simplify and plug memory leak with file output

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This commit is contained in:
Axel Kohlmeyer
2021-08-27 21:10:05 -04:00
parent 59a6c08a43
commit 6be84b72a8
4 changed files with 26 additions and 36 deletions
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15
src/EXTRA-FIX/fix_ttm.cpp
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@ -463,13 +463,8 @@ void FixTTM::end_of_step()
// output of grid electron temperatures to file
if (outfile && (update->ntimestep % outevery == 0)) {
char *newfile = new char[strlen(outfile) + 16];
strcpy(newfile,outfile);
sprintf(newfile,"%s.%ld",outfile,update->ntimestep);
write_electron_temperatures((const char *) newfile);
}
if (outfile && (update->ntimestep % outevery == 0))
write_electron_temperatures(fmt::format("{}.{}",outfile,update->ntimestep));
}
/* ----------------------------------------------------------------------
@ -477,7 +472,7 @@ void FixTTM::end_of_step()
only read by proc 0, grid values are Bcast to other procs
------------------------------------------------------------------------- */
void FixTTM::read_electron_temperatures(const char *filename)
void FixTTM::read_electron_temperatures(const std::string &filename)
{
int ***T_initial_set;
memory->create(T_initial_set,nxgrid,nygrid,nzgrid,"ttm:T_initial_set");
@ -534,11 +529,11 @@ void FixTTM::read_electron_temperatures(const char *filename)
only written by proc 0
------------------------------------------------------------------------- */
void FixTTM::write_electron_temperatures(const char *filename)
void FixTTM::write_electron_temperatures(const std::string &filename)
{
if (comm->me) return;
FILE *fp = fopen(filename,"w");
FILE *fp = fopen(filename.c_str(),"w");
if (!fp) error->one(FLERR,"Fix ttm could not open output file");
int ix,iy,iz;

4
src/EXTRA-FIX/fix_ttm.h
View File

@ -74,8 +74,8 @@ class FixTTM : public Fix {
virtual void allocate_grid();
virtual void deallocate_grid();
virtual void read_electron_temperatures(const char *);
virtual void write_electron_temperatures(const char *);
virtual void read_electron_temperatures(const std::string &);
virtual void write_electron_temperatures(const std::string &);
};
} // namespace LAMMPS_NS

39
src/EXTRA-FIX/fix_ttm_grid.cpp
View File

@ -196,6 +196,8 @@ void FixTTMGrid::end_of_step()
gc->reverse_comm(GridComm::FIX,this,1,sizeof(double),0,
gc_buf1,gc_buf2,MPI_DOUBLE);
// clang-format off
// num_inner_timesteps = # of inner steps (thermal solves)
// required this MD step to maintain a stable explicit solve
@ -244,19 +246,15 @@ void FixTTMGrid::end_of_step()
// communicate new T_electron values to ghost grid points
gc->forward_comm(GridComm::FIX,this,1,sizeof(double),0,
gc_buf1,gc_buf2,MPI_DOUBLE);
gc->forward_comm(GridComm::FIX,this,1,sizeof(double),0,gc_buf1,gc_buf2,MPI_DOUBLE);
}
// clang-format on
// output of grid temperatures to file
if (outfile && (update->ntimestep % outevery == 0)) {
char *newfile = new char[strlen(outfile) + 16];
strcpy(newfile,outfile);
sprintf(newfile,"%s.%ld",outfile,update->ntimestep);
write_electron_temperatures((const char *) newfile);
}
if (outfile && (update->ntimestep % outevery == 0))
write_electron_temperatures(fmt::format("{}.{}",outfile,update->ntimestep));
}
/* ----------------------------------------------------------------------
@ -265,7 +263,7 @@ void FixTTMGrid::end_of_step()
each proc stores values for grid points it owns
------------------------------------------------------------------------- */
void FixTTMGrid::read_electron_temperatures(const char *filename)
void FixTTMGrid::read_electron_temperatures(const std::string &filename)
{
int i,j,ix,iy,iz,nchunk,eof;
@ -282,7 +280,8 @@ void FixTTMGrid::read_electron_temperatures(const char *filename)
if (me == 0) {
std::string name = utils::get_potential_file_path(filename);
if (name.empty()) error->one(FLERR,"Cannot open input file: {}",filename);
if (name.empty()) error->one(FLERR,"Cannot open input file: {}: {}",
filename, utils::getsyserror());
fp = fopen(name.c_str(),"r");
}
@ -376,10 +375,10 @@ void FixTTMGrid::read_electron_temperatures(const char *filename)
only written by proc 0
------------------------------------------------------------------------- */
void FixTTMGrid::write_electron_temperatures(const char *filename)
void FixTTMGrid::write_electron_temperatures(const std::string &filename)
{
if (comm->me == 0) {
FPout = fopen(filename,"w");
FPout = fopen(filename.c_str(),"w");
if (!FPout) error->one(FLERR,"Fix ttm/grid could not open output file");
}
@ -595,8 +594,7 @@ void FixTTMGrid::restart(char *buf)
// communicate new T_electron values to ghost grid points
gc->forward_comm(GridComm::FIX,this,1,sizeof(double),0,
gc_buf1,gc_buf2,MPI_DOUBLE);
gc->forward_comm(GridComm::FIX,this,1,sizeof(double),0,gc_buf1,gc_buf2,MPI_DOUBLE);
}
/* ----------------------------------------------------------------------
@ -676,16 +674,13 @@ double FixTTMGrid::compute_vector(int n)
for (iz = nzlo_in; iz <= nzhi_in; iz++)
for (iy = nylo_in; iy <= nyhi_in; iy++)
for (ix = nxlo_in; ix <= nxhi_in; ix++) {
e_energy_me +=
T_electron[iz][iy][ix]*electronic_specific_heat*
electronic_density*volgrid;
transfer_energy_me +=
net_energy_transfer[iz][iy][ix]*update->dt;
e_energy_me += T_electron[iz][iy][ix]*electronic_specific_heat
*electronic_density*volgrid;
transfer_energy_me += net_energy_transfer[iz][iy][ix]*update->dt;
}
MPI_Allreduce(&e_energy_me,&e_energy,1,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(&transfer_energy_me,&transfer_energy,1,MPI_DOUBLE,
MPI_SUM,world);
MPI_Allreduce(&transfer_energy_me,&transfer_energy,1,MPI_DOUBLE,MPI_SUM,world);
outflag = 1;
}

4
src/EXTRA-FIX/fix_ttm_grid.h
View File

@ -61,8 +61,8 @@ class FixTTMGrid : public FixTTM {
void allocate_grid();
void deallocate_grid();
void read_electron_temperatures(const char *);
void write_electron_temperatures(const char *);
void read_electron_temperatures(const std::string &);
void write_electron_temperatures(const std::string &);
};
} // namespace LAMMPS_NS