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SParTA
PuReMD
Commits
6d114d85
Commit
6d114d85
authored
6 years ago
by
Alperen, Abdullah
Browse files
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SAI preconditioner added (needs to be debugged)
parent
a869e5a1
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3 changed files
PG-PuReMD/src/basic_comm.c
+32
-0
32 additions, 0 deletions
PG-PuReMD/src/basic_comm.c
PG-PuReMD/src/charges.c
+105
-97
105 additions, 97 deletions
PG-PuReMD/src/charges.c
PG-PuReMD/src/lin_alg.c
+1134
-44
1134 additions, 44 deletions
PG-PuReMD/src/lin_alg.c
with
1271 additions
and
141 deletions
PG-PuReMD/src/basic_comm.c
+
32
−
0
View file @
6d114d85
...
...
@@ -34,6 +34,19 @@ typedef void (*dist_packer)( void*, mpi_out_data* );
typedef
void
(
*
coll_unpacker
)(
void
*
,
void
*
,
mpi_out_data
*
);
static
void
int_packer
(
void
*
dummy
,
mpi_out_data
*
out_buf
)
{
int
i
;
int
*
buf
=
(
int
*
)
dummy
;
int
*
out
=
(
int
*
)
out_buf
->
out_atoms
;
for
(
i
=
0
;
i
<
out_buf
->
cnt
;
++
i
)
{
out
[
i
]
=
buf
[
out_buf
->
index
[
i
]
];
}
}
static
void
real_packer
(
void
*
dummy
,
mpi_out_data
*
out_buf
)
{
int
i
;
...
...
@@ -77,6 +90,21 @@ static void rvec2_packer( void *dummy, mpi_out_data *out_buf )
}
static
void
int_unpacker
(
void
*
dummy_in
,
void
*
dummy_buf
,
mpi_out_data
*
out_buf
)
{
int
i
;
int
*
in
,
*
buf
;
in
=
(
int
*
)
dummy_in
;
buf
=
(
int
*
)
dummy_buf
;
for
(
i
=
0
;
i
<
out_buf
->
cnt
;
++
i
)
{
buf
[
out_buf
->
index
[
i
]
]
+=
in
[
i
];
}
}
static
void
real_unpacker
(
void
*
dummy_in
,
void
*
dummy_buf
,
mpi_out_data
*
out_buf
)
{
int
i
;
...
...
@@ -135,6 +163,10 @@ static void * Get_Buffer_Offset( const void * const buffer,
switch
(
type
)
{
case
INT_PTR_TYPE
:
ptr
=
(
int
*
)
buffer
+
offset
;
break
;
case
REAL_PTR_TYPE
:
ptr
=
(
real
*
)
buffer
+
offset
;
break
;
...
...
This diff is collapsed.
Click to expand it.
PG-PuReMD/src/charges.c
+
105
−
97
View file @
6d114d85
...
...
@@ -179,7 +179,7 @@ static void Extrapolate_Charges_QEq( const reax_system * const system,
else
if
(
control
->
cm_init_guess_extrap1
==
3
)
{
s_tmp
=
4
.
0
*
(
system
->
my_atoms
[
i
].
s
[
0
]
+
system
->
my_atoms
[
i
].
s
[
2
])
-
(
6
.
0
*
system
->
my_atoms
[
i
].
s
[
1
]
+
system
->
my_atoms
[
i
].
s
[
3
]);
(
6
.
0
*
system
->
my_atoms
[
i
].
s
[
1
]
+
system
->
my_atoms
[
i
].
s
[
3
]);
}
else
{
...
...
@@ -277,7 +277,7 @@ static void Extrapolate_Charges_EE( const reax_system * const system,
else
if
(
control
->
cm_init_guess_extrap1
==
3
)
{
s_tmp
=
4
.
0
*
(
system
->
my_atoms
[
i
].
s
[
0
]
+
system
->
my_atoms
[
i
].
s
[
2
])
-
(
6
.
0
*
system
->
my_atoms
[
i
].
s
[
1
]
+
system
->
my_atoms
[
i
].
s
[
3
]);
(
6
.
0
*
system
->
my_atoms
[
i
].
s
[
1
]
+
system
->
my_atoms
[
i
].
s
[
3
]);
}
else
{
...
...
@@ -309,10 +309,11 @@ static void Extrapolate_Charges_EE_Part2( const reax_system * const system,
/* Compute preconditioner for QEq
*/
*/
static
void
Compute_Preconditioner_QEq
(
const
reax_system
*
const
system
,
const
control_params
*
const
control
,
simulation_data
*
const
data
,
storage
*
const
workspace
)
simulation_data
*
const
data
,
storage
*
const
workspace
,
const
mpi_datatypes
*
const
mpi_data
)
{
sparse_matrix
*
Hptr
;
...
...
@@ -333,7 +334,7 @@ static void Compute_Preconditioner_QEq( const reax_system * const system,
case
DIAG_PC
:
data
->
timing
.
cm_solver_pre_comp
+=
diag_pre_comp
(
system
,
workspace
->
Hdia_inv
);
// diag_pre_comp( Hptr, workspace->Hdia_inv );
// diag_pre_comp( Hptr, workspace->Hdia_inv );
break
;
case
ICHOLT_PC
:
...
...
@@ -347,9 +348,9 @@ static void Compute_Preconditioner_QEq( const reax_system * const system,
case
SAI_PC
:
#if defined(HAVE_LAPACKE) || defined(HAVE_LAPACKE_MKL)
//TODO: implement
//
data->timing.cm_solver_pre_comp +=
//
sparse_approx_inverse(
workspace->H_full, workspace->H_spar_patt_full,
//
&workspace->H_app_inv );
data
->
timing
.
cm_solver_pre_comp
+=
sparse_approx_inverse
(
system
,
workspace
,
mpi_data
,
workspace
->
H_full
,
workspace
->
H_spar_patt_full
,
&
workspace
->
H_app_inv
);
#else
fprintf
(
stderr
,
"[ERROR] LAPACKE support disabled. Re-compile before enabling. Terminating...
\n
"
);
exit
(
INVALID_INPUT
);
...
...
@@ -365,10 +366,11 @@ static void Compute_Preconditioner_QEq( const reax_system * const system,
/* Compute preconditioner for EE
*/
*/
static
void
Compute_Preconditioner_EE
(
const
reax_system
*
const
system
,
const
control_params
*
const
control
,
simulation_data
*
const
data
,
storage
*
const
workspace
)
simulation_data
*
const
data
,
storage
*
const
workspace
,
const
mpi_datatypes
*
const
mpi_data
)
{
sparse_matrix
*
Hptr
;
...
...
@@ -387,7 +389,7 @@ static void Compute_Preconditioner_EE( const reax_system * const system,
{
Hptr
->
entries
[
Hptr
->
start
[
system
->
N
+
1
]
-
1
].
val
=
1
.
0
;
}
switch
(
control
->
cm_solver_pre_comp_type
)
{
case
NONE_PC
:
...
...
@@ -396,7 +398,7 @@ static void Compute_Preconditioner_EE( const reax_system * const system,
case
DIAG_PC
:
data
->
timing
.
cm_solver_pre_comp
+=
diag_pre_comp
(
system
,
workspace
->
Hdia_inv
);
// diag_pre_comp( Hptr, workspace->Hdia_inv );
// diag_pre_comp( Hptr, workspace->Hdia_inv );
break
;
case
ICHOLT_PC
:
...
...
@@ -410,9 +412,9 @@ static void Compute_Preconditioner_EE( const reax_system * const system,
case
SAI_PC
:
#if defined(HAVE_LAPACKE) || defined(HAVE_LAPACKE_MKL)
//TODO: implement
//
data->timing.cm_solver_pre_comp +=
//
sparse_approx_inverse(
workspace->H_full, workspace->H_spar_patt_full,
//
&workspace->H_app_inv );
data
->
timing
.
cm_solver_pre_comp
+=
sparse_approx_inverse
(
system
,
workspace
,
mpi_data
,
workspace
->
H_full
,
workspace
->
H_spar_patt_full
,
&
workspace
->
H_app_inv
);
#else
fprintf
(
stderr
,
"[ERROR] LAPACKE support disabled. Re-compile before enabling. Terminating...
\n
"
);
exit
(
INVALID_INPUT
);
...
...
@@ -435,10 +437,11 @@ static void Compute_Preconditioner_EE( const reax_system * const system,
/* Compute preconditioner for ACKS2
*/
*/
static
void
Compute_Preconditioner_ACKS2
(
const
reax_system
*
const
system
,
const
control_params
*
const
control
,
simulation_data
*
const
data
,
storage
*
const
workspace
)
simulation_data
*
const
data
,
storage
*
const
workspace
,
const
mpi_datatypes
*
const
mpi_data
)
{
sparse_matrix
*
Hptr
;
...
...
@@ -458,7 +461,7 @@ static void Compute_Preconditioner_ACKS2( const reax_system * const system,
Hptr
->
entries
[
Hptr
->
start
[
system
->
N
+
1
]
-
1
].
val
=
1
.
0
;
Hptr
->
entries
[
Hptr
->
start
[
system
->
n_cm
]
-
1
].
val
=
1
.
0
;
}
switch
(
control
->
cm_solver_pre_comp_type
)
{
case
NONE_PC
:
...
...
@@ -467,7 +470,7 @@ static void Compute_Preconditioner_ACKS2( const reax_system * const system,
case
DIAG_PC
:
data
->
timing
.
cm_solver_pre_comp
+=
diag_pre_comp
(
system
,
workspace
->
Hdia_inv
);
// diag_pre_comp( Hptr, workspace->Hdia_inv );
// diag_pre_comp( Hptr, workspace->Hdia_inv );
break
;
case
ICHOLT_PC
:
...
...
@@ -481,9 +484,9 @@ static void Compute_Preconditioner_ACKS2( const reax_system * const system,
case
SAI_PC
:
#if defined(HAVE_LAPACKE) || defined(HAVE_LAPACKE_MKL)
//TODO: implement
//
data->timing.cm_solver_pre_comp +=
//
sparse_approx_inverse(
workspace->H_full, workspace->H_spar_patt_full,
//
&workspace->H_app_inv );
data
->
timing
.
cm_solver_pre_comp
+=
sparse_approx_inverse
(
system
,
workspace
,
mpi_data
,
workspace
->
H_full
,
workspace
->
H_spar_patt_full
,
&
workspace
->
H_app_inv
);
#else
fprintf
(
stderr
,
"[ERROR] LAPACKE support disabled. Re-compile before enabling. Terminating...
\n
"
);
exit
(
INVALID_INPUT
);
...
...
@@ -508,7 +511,7 @@ static void Compute_Preconditioner_ACKS2( const reax_system * const system,
static
void
Setup_Preconditioner_QEq
(
const
reax_system
*
const
system
,
const
control_params
*
const
control
,
simulation_data
*
const
data
,
storage
*
const
workspace
)
simulation_data
*
const
data
,
storage
*
const
workspace
,
const
mpi_datatypes
*
const
mpi_data
)
{
real
time
;
sparse_matrix
*
Hptr
;
...
...
@@ -539,8 +542,8 @@ static void Setup_Preconditioner_QEq( const reax_system * const system,
case
DIAG_PC
:
if
(
workspace
->
Hdia_inv
==
NULL
)
{
// workspace->Hdia_inv = scalloc( Hptr->n, sizeof( real ),
// "Setup_Preconditioner_QEq::workspace->Hdiv_inv" );
// workspace->Hdia_inv = scalloc( Hptr->n, sizeof( real ),
// "Setup_Preconditioner_QEq::workspace->Hdiv_inv" );
}
break
;
...
...
@@ -554,9 +557,10 @@ static void Setup_Preconditioner_QEq( const reax_system * const system,
case
SAI_PC
:
//TODO: implement
// setup_sparse_approx_inverse( Hptr, &workspace->H_full, &workspace->H_spar_patt,
// &workspace->H_spar_patt_full, &workspace->H_app_inv,
// control->cm_solver_pre_comp_sai_thres );
/*setup_sparse_approx_inverse( Hptr, &workspace->H_full, &workspace->H_spar_patt,
&workspace->H_spar_patt_full, &workspace->H_app_inv,
control->cm_solver_pre_comp_sai_thres );*/
setup_sparse_approx_inverse
(
system
,
workspace
,
mpi_data
,
Hptr
,
&
workspace
->
H_spar_patt
,
control
->
nprocs
,
control
->
cm_solver_pre_comp_sai_thres
);
break
;
default:
...
...
@@ -568,10 +572,11 @@ static void Setup_Preconditioner_QEq( const reax_system * const system,
/* Setup routines before computing the preconditioner for EE
*/
*/
static
void
Setup_Preconditioner_EE
(
const
reax_system
*
const
system
,
const
control_params
*
const
control
,
simulation_data
*
const
data
,
storage
*
const
workspace
)
simulation_data
*
const
data
,
storage
*
const
workspace
,
const
mpi_datatypes
*
const
mpi_data
)
{
real
time
;
sparse_matrix
*
Hptr
;
...
...
@@ -609,8 +614,8 @@ static void Setup_Preconditioner_EE( const reax_system * const system,
case
DIAG_PC
:
if
(
workspace
->
Hdia_inv
==
NULL
)
{
// workspace->Hdia_inv = scalloc( system->n_cm, sizeof( real ),
// "Setup_Preconditioner_QEq::workspace->Hdiv_inv" );
// workspace->Hdia_inv = scalloc( system->n_cm, sizeof( real ),
// "Setup_Preconditioner_QEq::workspace->Hdiv_inv" );
}
break
;
...
...
@@ -624,9 +629,10 @@ static void Setup_Preconditioner_EE( const reax_system * const system,
case
SAI_PC
:
//TODO: implement
// setup_sparse_approx_inverse( Hptr, &workspace->H_full, &workspace->H_spar_patt,
// &workspace->H_spar_patt_full, &workspace->H_app_inv,
// control->cm_solver_pre_comp_sai_thres );
// setup_sparse_approx_inverse( Hptr, &workspace->H_full, &workspace->H_spar_patt,
// &workspace->H_spar_patt_full, &workspace->H_app_inv,
// control->cm_solver_pre_comp_sai_thres );
setup_sparse_approx_inverse
(
system
,
workspace
,
mpi_data
,
Hptr
,
&
workspace
->
H_spar_patt
,
control
->
nprocs
,
control
->
cm_solver_pre_comp_sai_thres
);
break
;
default:
...
...
@@ -645,10 +651,11 @@ static void Setup_Preconditioner_EE( const reax_system * const system,
/* Setup routines before computing the preconditioner for ACKS2
*/
*/
static
void
Setup_Preconditioner_ACKS2
(
const
reax_system
*
const
system
,
const
control_params
*
const
control
,
simulation_data
*
const
data
,
storage
*
const
workspace
)
simulation_data
*
const
data
,
storage
*
const
workspace
,
const
mpi_datatypes
*
const
mpi_data
)
{
real
time
;
sparse_matrix
*
Hptr
;
...
...
@@ -687,8 +694,8 @@ static void Setup_Preconditioner_ACKS2( const reax_system * const system,
case
DIAG_PC
:
if
(
workspace
->
Hdia_inv
==
NULL
)
{
// workspace->Hdia_inv = scalloc( Hptr->n, sizeof( real ),
// "Setup_Preconditioner_QEq::workspace->Hdiv_inv" );
// workspace->Hdia_inv = scalloc( Hptr->n, sizeof( real ),
// "Setup_Preconditioner_QEq::workspace->Hdiv_inv" );
}
break
;
...
...
@@ -702,9 +709,10 @@ static void Setup_Preconditioner_ACKS2( const reax_system * const system,
case
SAI_PC
:
//TODO: implement
// setup_sparse_approx_inverse( Hptr, &workspace->H_full, &workspace->H_spar_patt,
// &workspace->H_spar_patt_full, &workspace->H_app_inv,
// control->cm_solver_pre_comp_sai_thres );
// setup_sparse_approx_inverse( Hptr, &workspace->H_full, &workspace->H_spar_patt,
// &workspace->H_spar_patt_full, &workspace->H_app_inv,
// control->cm_solver_pre_comp_sai_thres );
setup_sparse_approx_inverse
(
system
,
workspace
,
mpi_data
,
Hptr
,
&
workspace
->
H_spar_patt
,
control
->
nprocs
,
control
->
cm_solver_pre_comp_sai_thres
);
break
;
default:
...
...
@@ -724,7 +732,7 @@ static void Setup_Preconditioner_ACKS2( const reax_system * const system,
/* Combine ficticious charges s and t to get atomic charge q for QEq method
*/
*/
static
void
Calculate_Charges_QEq
(
const
reax_system
*
const
system
,
storage
*
const
workspace
,
const
mpi_datatypes
*
const
mpi_data
)
{
...
...
@@ -764,7 +772,7 @@ static void Calculate_Charges_QEq( const reax_system * const system,
/* Get atomic charge q for EE method
*/
*/
static
void
Calculate_Charges_EE
(
const
reax_system
*
const
system
,
storage
*
const
workspace
,
const
mpi_datatypes
*
const
mpi_data
)
{
...
...
@@ -795,33 +803,33 @@ static void QEq( reax_system * const system, control_params * const control,
if
(
control
->
cm_solver_pre_comp_refactor
>
0
&&
((
data
->
step
-
data
->
prev_steps
)
%
control
->
cm_solver_pre_comp_refactor
==
0
)
)
{
Setup_Preconditioner_QEq
(
system
,
control
,
data
,
workspace
);
Setup_Preconditioner_QEq
(
system
,
control
,
data
,
workspace
,
mpi_data
);
Compute_Preconditioner_QEq
(
system
,
control
,
data
,
workspace
);
Compute_Preconditioner_QEq
(
system
,
control
,
data
,
workspace
,
mpi_data
);
}
Extrapolate_Charges_QEq
(
system
,
control
,
data
,
workspace
);
switch
(
control
->
cm_solver_type
)
{
case
CG_S
:
iters
=
dual_CG
(
system
,
control
,
workspace
,
data
,
mpi_data
,
&
workspace
->
H
,
workspace
->
b
,
control
->
cm_solver_q_err
,
workspace
->
x
,
(
control
->
cm_solver_pre_comp_refactor
>
0
&&
(
data
->
step
-
data
->
prev_steps
)
%
control
->
cm_solver_pre_comp_refactor
==
0
)
?
TRUE
:
FALSE
);
break
;
case
CG_S
:
iters
=
dual_CG
(
system
,
control
,
workspace
,
data
,
mpi_data
,
&
workspace
->
H
,
workspace
->
b
,
control
->
cm_solver_q_err
,
workspace
->
x
,
(
control
->
cm_solver_pre_comp_refactor
>
0
&&
(
data
->
step
-
data
->
prev_steps
)
%
control
->
cm_solver_pre_comp_refactor
==
0
)
?
TRUE
:
FALSE
);
break
;
case
GMRES_S
:
case
GMRES_H_S
:
case
SDM_S
:
case
BiCGStab_S
:
default:
fprintf
(
stderr
,
"[ERROR] Unsupported solver selection. Terminating...
\n
"
);
exit
(
INVALID_INPUT
);
break
;
case
GMRES_S
:
case
GMRES_H_S
:
case
SDM_S
:
case
BiCGStab_S
:
default:
fprintf
(
stderr
,
"[ERROR] Unsupported solver selection. Terminating...
\n
"
);
exit
(
INVALID_INPUT
);
break
;
}
#if defined(LOG_PERFORMANCE)
...
...
@@ -856,24 +864,24 @@ static void EE( reax_system * const system, control_params * const control,
if
(
control
->
cm_solver_pre_comp_refactor
>
0
&&
((
data
->
step
-
data
->
prev_steps
)
%
control
->
cm_solver_pre_comp_refactor
==
0
)
)
{
Setup_Preconditioner_EE
(
system
,
control
,
data
,
workspace
);
Setup_Preconditioner_EE
(
system
,
control
,
data
,
workspace
,
mpi_data
);
Compute_Preconditioner_EE
(
system
,
control
,
data
,
workspace
);
Compute_Preconditioner_EE
(
system
,
control
,
data
,
workspace
,
mpi_data
);
}
Extrapolate_Charges_EE
(
system
,
control
,
data
,
workspace
);
switch
(
control
->
cm_solver_type
)
{
case
GMRES_S
:
case
GMRES_H_S
:
case
CG_S
:
case
SDM_S
:
case
BiCGStab_S
:
default:
fprintf
(
stderr
,
"[ERROR] Unrecognized EE solver selection. Terminating...
\n
"
);
exit
(
INVALID_INPUT
);
break
;
case
GMRES_S
:
case
GMRES_H_S
:
case
CG_S
:
case
SDM_S
:
case
BiCGStab_S
:
default:
fprintf
(
stderr
,
"[ERROR] Unrecognized EE solver selection. Terminating...
\n
"
);
exit
(
INVALID_INPUT
);
break
;
}
data
->
timing
.
cm_solver_iters
+=
iters
;
...
...
@@ -903,24 +911,24 @@ static void ACKS2( reax_system * const system, control_params * const control,
if
(
control
->
cm_solver_pre_comp_refactor
>
0
&&
((
data
->
step
-
data
->
prev_steps
)
%
control
->
cm_solver_pre_comp_refactor
==
0
)
)
{
Setup_Preconditioner_ACKS2
(
system
,
control
,
data
,
workspace
);
Setup_Preconditioner_ACKS2
(
system
,
control
,
data
,
workspace
,
mpi_data
);
Compute_Preconditioner_ACKS2
(
system
,
control
,
data
,
workspace
);
Compute_Preconditioner_ACKS2
(
system
,
control
,
data
,
workspace
,
mpi_data
);
}
Extrapolate_Charges_EE
(
system
,
control
,
data
,
workspace
);
switch
(
control
->
cm_solver_type
)
{
case
GMRES_S
:
case
GMRES_H_S
:
case
CG_S
:
case
SDM_S
:
case
BiCGStab_S
:
default:
fprintf
(
stderr
,
"[ERROR] Unrecognized ACKS2 solver selection. Terminating...
\n
"
);
exit
(
INVALID_INPUT
);
break
;
case
GMRES_S
:
case
GMRES_H_S
:
case
CG_S
:
case
SDM_S
:
case
BiCGStab_S
:
default:
fprintf
(
stderr
,
"[ERROR] Unrecognized ACKS2 solver selection. Terminating...
\n
"
);
exit
(
INVALID_INPUT
);
break
;
}
data
->
timing
.
cm_solver_iters
+=
iters
;
...
...
@@ -938,21 +946,21 @@ void Compute_Charges( reax_system * const system, control_params * const control
{
switch
(
control
->
charge_method
)
{
case
QEQ_CM
:
QEq
(
system
,
control
,
data
,
workspace
,
out_control
,
mpi_data
);
break
;
case
QEQ_CM
:
QEq
(
system
,
control
,
data
,
workspace
,
out_control
,
mpi_data
);
break
;
case
EE_CM
:
EE
(
system
,
control
,
data
,
workspace
,
out_control
,
mpi_data
);
break
;
case
EE_CM
:
EE
(
system
,
control
,
data
,
workspace
,
out_control
,
mpi_data
);
break
;
case
ACKS2_CM
:
ACKS2
(
system
,
control
,
data
,
workspace
,
out_control
,
mpi_data
);
break
;
case
ACKS2_CM
:
ACKS2
(
system
,
control
,
data
,
workspace
,
out_control
,
mpi_data
);
break
;
default:
fprintf
(
stderr
,
"[ERROR] Invalid charge method. Terminating...
\n
"
);
exit
(
UNKNOWN_OPTION
);
break
;
default:
fprintf
(
stderr
,
"[ERROR] Invalid charge method. Terminating...
\n
"
);
exit
(
UNKNOWN_OPTION
);
break
;
}
}
This diff is collapsed.
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PG-PuReMD/src/lin_alg.c
+
1134
−
44
View file @
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