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pair_tersoff_cuda_cu.h
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Wed, Oct 9, 14:24
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Fri, Oct 11, 14:24 (2 d)
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rLAMMPS lammps
pair_tersoff_cuda_cu.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
Original Version:
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
See the README file in the top-level LAMMPS directory.
-----------------------------------------------------------------------
USER-CUDA Package and associated modifications:
https://sourceforge.net/projects/lammpscuda/
Christian Trott, christian.trott@tu-ilmenau.de
Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
Theoretical Physics II, University of Technology Ilmenau, Germany
See the README file in the USER-CUDA directory.
This software is distributed under the GNU General Public License.
------------------------------------------------------------------------- */
#include "cuda_shared.h"
struct
Param_Float
{
F_FLOAT
lam1
,
lam2
,
lam3
;
F_FLOAT
c
,
d
,
h
;
F_FLOAT
gamma
,
powerm
;
F_FLOAT
powern
,
beta
;
F_FLOAT
biga
,
bigb
,
bigd
,
bigr
;
F_FLOAT
cut
,
cutsq
;
F_FLOAT
c1
,
c2
,
c3
,
c4
;
int
ielement
,
jelement
,
kelement
;
int
powermint
;
//F_FLOAT Z_i,Z_j;
F_FLOAT
ZBLcut
,
ZBLexpscale
;
F_FLOAT
a_ij
,
premult
;
};
extern
"C"
void
Cuda_PairTersoffCuda_Init
(
cuda_shared_data
*
sdata
,
Param_Float
*
params_host
,
void
*
map_host
,
void
*
elem2param_host
,
int
nelements_h
,
bool
zbl
);
extern
"C"
void
Cuda_PairTersoffCuda
(
cuda_shared_data
*
sdata
,
cuda_shared_neighlist
*
sneighlist
,
int
eflag
,
int
vflag
,
int
eflag_atom
,
int
vflag_atom
);
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