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lammps/src/USER-REAXC/reaxc_io_tools.cpp
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reaxc_io_tools.cpp
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/*----------------------------------------------------------------------
PuReMD - Purdue ReaxFF Molecular Dynamics Program
Copyright (2010) Purdue University
Hasan Metin Aktulga, hmaktulga@lbl.gov
Joseph Fogarty, jcfogart@mail.usf.edu
Sagar Pandit, pandit@usf.edu
Ananth Y Grama, ayg@cs.purdue.edu
Please cite the related publication:
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
"Parallel Reactive Molecular Dynamics: Numerical Methods and
Algorithmic Techniques", Parallel Computing, in press.
This program is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public License as
published by the Free Software Foundation; either version 2 of
the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
See the GNU General Public License for more details:
<http://www.gnu.org/licenses/>.
----------------------------------------------------------------------*/
#include "pair_reaxc.h"
#include "update.h"
#include "reaxc_io_tools.h"
#include "reaxc_list.h"
#include "reaxc_reset_tools.h"
#include "reaxc_system_props.h"
#include "reaxc_tool_box.h"
#include "reaxc_traj.h"
#include "reaxc_vector.h"
int Init_Output_Files( reax_system *system, control_params *control,
output_controls *out_control, mpi_datatypes *mpi_data,
char *msg )
{
char temp[MAX_STR];
int ret;
if( out_control->write_steps > 0 ){
ret = Init_Traj( system, control, out_control, mpi_data, msg );
if( ret == FAILURE )
return ret;
}
if( system->my_rank == MASTER_NODE ) {
/* These files are written only by the master node */
if( out_control->energy_update_freq > 0 ) {
/* init potentials file */
sprintf( temp, "%s.pot", control->sim_name );
if( (out_control->pot = fopen( temp, "w" )) != NULL ) {
fflush( out_control->pot );
}
else {
strcpy( msg, "init_out_controls: .pot file could not be opened\n" );
return FAILURE;
}
/* init log file */
}
/* init pressure file */
if( control->ensemble == NPT ||
control->ensemble == iNPT ||
control->ensemble == sNPT ) {
sprintf( temp, "%s.prs", control->sim_name );
if( (out_control->prs = fopen( temp, "w" )) != NULL ) {
fprintf(out_control->prs,"%8s%13s%13s%13s%13s%13s%13s%13s\n",
"step", "Pint/norm[x]", "Pint/norm[y]", "Pint/norm[z]",
"Pext/Ptot[x]", "Pext/Ptot[y]", "Pext/Ptot[z]", "Pkin/V" );
fflush( out_control->prs );
}
else {
strcpy(msg,"init_out_controls: .prs file couldn't be opened\n");
return FAILURE;
}
}
}
return SUCCESS;
}
/************************ close output files ************************/
int Close_Output_Files( reax_system *system, control_params *control,
output_controls *out_control, mpi_datatypes *mpi_data )
{
if( out_control->write_steps > 0 )
End_Traj( system->my_rank, out_control );
if( system->my_rank == MASTER_NODE ) {
if( out_control->energy_update_freq > 0 ) {
fclose( out_control->pot );
}
if( control->ensemble == NPT || control->ensemble == iNPT ||
control->ensemble == sNPT )
fclose( out_control->prs );
}
return SUCCESS;
}
void Output_Results( reax_system *system, control_params *control,
simulation_data *data, reax_list **lists,
output_controls *out_control, mpi_datatypes *mpi_data )
{
if((out_control->energy_update_freq > 0 &&
data->step%out_control->energy_update_freq == 0) ||
(out_control->write_steps > 0 &&
data->step%out_control->write_steps == 0)){
/* update system-wide energies */
Compute_System_Energy( system, data, mpi_data->world );
/* output energies */
if( system->my_rank == MASTER_NODE &&
out_control->energy_update_freq > 0 &&
data->step % out_control->energy_update_freq == 0 ) {
if( control->virial ){
fprintf( out_control->prs,
"%8d%13.6f%13.6f%13.6f%13.6f%13.6f%13.6f%13.6f\n",
data->step,
data->int_press[0], data->int_press[1], data->int_press[2],
data->ext_press[0], data->ext_press[1], data->ext_press[2],
data->kin_press );
fprintf( out_control->prs,
"%8s%13.6f%13.6f%13.6f%13.6f%13.6f%13.6f%13.6f\n",
"",system->big_box.box_norms[0], system->big_box.box_norms[1],
system->big_box.box_norms[2],
data->tot_press[0], data->tot_press[1], data->tot_press[2],
system->big_box.V );
fflush( out_control->prs);
}
}
/* write current frame */
if( out_control->write_steps > 0 &&
(data->step-data->prev_steps) % out_control->write_steps == 0 ) {
Append_Frame( system, control, data, lists, out_control, mpi_data );
}
}
}
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