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lammps/src/USER-REAXC/reaxc_system_props.cpp
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reaxc_system_props.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_reax_c.h"
#include "reaxc_system_props.h"
#include "reaxc_tool_box.h"
#include "reaxc_vector.h"
void Compute_System_Energy( reax_system *system, simulation_data *data,
MPI_Comm comm )
{
double my_en[15], sys_en[15];
my_en[0] = data->my_en.e_bond;
my_en[1] = data->my_en.e_ov;
my_en[2] = data->my_en.e_un;
my_en[3] = data->my_en.e_lp;
my_en[4] = data->my_en.e_ang;
my_en[5] = data->my_en.e_pen;
my_en[6] = data->my_en.e_coa;
my_en[7] = data->my_en.e_hb;
my_en[8] = data->my_en.e_tor;
my_en[9] = data->my_en.e_con;
my_en[10] = data->my_en.e_vdW;
my_en[11] = data->my_en.e_ele;
my_en[12] = data->my_en.e_pol;
my_en[13] = data->my_en.e_kin;
MPI_Reduce( my_en, sys_en, 14, MPI_DOUBLE, MPI_SUM, MASTER_NODE, comm );
data->my_en.e_pot = data->my_en.e_bond +
data->my_en.e_ov + data->my_en.e_un + data->my_en.e_lp +
data->my_en.e_ang + data->my_en.e_pen + data->my_en.e_coa +
data->my_en.e_hb +
data->my_en.e_tor + data->my_en.e_con +
data->my_en.e_vdW + data->my_en.e_ele + data->my_en.e_pol;
data->my_en.e_tot = data->my_en.e_pot + E_CONV * data->my_en.e_kin;
if( system->my_rank == MASTER_NODE ) {
data->sys_en.e_bond = sys_en[0];
data->sys_en.e_ov = sys_en[1];
data->sys_en.e_un = sys_en[2];
data->sys_en.e_lp = sys_en[3];
data->sys_en.e_ang = sys_en[4];
data->sys_en.e_pen = sys_en[5];
data->sys_en.e_coa = sys_en[6];
data->sys_en.e_hb = sys_en[7];
data->sys_en.e_tor = sys_en[8];
data->sys_en.e_con = sys_en[9];
data->sys_en.e_vdW = sys_en[10];
data->sys_en.e_ele = sys_en[11];
data->sys_en.e_pol = sys_en[12];
data->sys_en.e_kin = sys_en[13];
data->sys_en.e_pot = data->sys_en.e_bond +
data->sys_en.e_ov + data->sys_en.e_un + data->sys_en.e_lp +
data->sys_en.e_ang + data->sys_en.e_pen + data->sys_en.e_coa +
data->sys_en.e_hb +
data->sys_en.e_tor + data->sys_en.e_con +
data->sys_en.e_vdW + data->sys_en.e_ele + data->sys_en.e_pol;
data->sys_en.e_tot = data->sys_en.e_pot + E_CONV * data->sys_en.e_kin;
}
}
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