Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F92366935
reaxc_allocate.h
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Tue, Nov 19, 17:58
Size
2 KB
Mime Type
text/x-c
Expires
Thu, Nov 21, 17:58 (2 d)
Engine
blob
Format
Raw Data
Handle
22342454
Attached To
rLAMMPS lammps
reaxc_allocate.h
View Options
/*----------------------------------------------------------------------
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/>.
----------------------------------------------------------------------*/
#ifndef __ALLOCATE_H_
#define __ALLOCATE_H_
#include "reaxc_types.h"
int
PreAllocate_Space
(
reax_system
*
,
control_params
*
,
storage
*
,
MPI_Comm
);
void
reax_atom_Copy
(
reax_atom
*
,
reax_atom
*
);
int
Allocate_System
(
reax_system
*
,
int
,
int
,
char
*
);
void
DeAllocate_System
(
reax_system
*
);
int
Allocate_Workspace
(
reax_system
*
,
control_params
*
,
storage
*
,
int
,
int
,
MPI_Comm
,
char
*
);
void
DeAllocate_Workspace
(
control_params
*
,
storage
*
);
void
Allocate_Grid
(
reax_system
*
,
MPI_Comm
);
void
Deallocate_Grid
(
grid
*
);
int
Allocate_MPI_Buffers
(
mpi_datatypes
*
,
int
,
neighbor_proc
*
,
char
*
);
int
Allocate_Matrix
(
sparse_matrix
**
,
int
,
int
,
MPI_Comm
);
int
Allocate_HBond_List
(
int
,
int
,
int
*
,
int
*
,
reax_list
*
);
int
Allocate_Bond_List
(
int
,
int
*
,
reax_list
*
);
void
ReAllocate
(
reax_system
*
,
control_params
*
,
simulation_data
*
,
storage
*
,
reax_list
**
,
mpi_datatypes
*
);
#endif
Event Timeline
Log In to Comment