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fleur
fleur
Commits
493de656
Commit
493de656
authored
May 18, 2020
by
Matthias Redies
Browse files
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fix MPI_3 bug
parent
6c45da63
Changes
2
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2 changed files
with
75 additions
and
76 deletions
+75
-76
hybrid/calc_hybrid.F90
hybrid/calc_hybrid.F90
+55
-57
io/eig66_mpi.F90
io/eig66_mpi.F90
+20
-19
No files found.
hybrid/calc_hybrid.F90
View file @
493de656
...
...
@@ -49,7 +49,7 @@ CONTAINS
INTEGER
,
ALLOCATABLE
::
my_k_list
(:),
k_owner
(:)
CALL
timestart
(
"hybrid code"
)
call
sync_eig
(
eig_id
,
fi
)
call
sync_eig
(
eig_id
,
fi
,
.True.
)
call
hybmpi
%
copy_mpi
(
mpi
)
call
split_k_to_comm
(
fi
,
hybmpi
,
my_k_list
,
k_owner
)
...
...
@@ -67,79 +67,77 @@ CONTAINS
hybdat
%
l_calhf
=
(
results
%
last_distance
>=
0.0
)
.AND.
(
results
%
last_distance
<
fi
%
input
%
minDistance
)
IF
(
.NOT.
hybdat
%
l_calhf
)
THEN
hybdat
%
l_subvxc
=
hybdat
%
l_subvxc
.AND.
hybdat
%
l_addhf
CALL
timestop
(
"hybrid code"
)
RETURN
ENDIF
results
%
te_hfex
%
core
=
0
!Check if we are converged well enough to calculate a new potential
hybdat
%
l_addhf
=
.TRUE.
!In first iteration allocate some memory
IF
(
init_vex
)
THEN
call
first_iteration_alloc
(
fi
,
hybdat
)
init_vex
=
.FALSE.
END
IF
else
results
%
te_hfex
%
core
=
0
hybdat
%
l_subvxc
=
(
hybdat
%
l_subvxc
.AND.
hybdat
%
l_addhf
)
IF
(
.NOT.
ALLOCATED
(
results
%
w_iks
))
allocate
(
results
%
w_iks
(
fi
%
input
%
neig
,
fi
%
kpts
%
nkpt
,
fi
%
input
%
jspins
))
!Check if we are converged well enough to calculate a new potential
hybdat
%
l_addhf
=
.TRUE.
iterHF
=
iterHF
+
1
!In first iteration allocate some memory
IF
(
init_vex
)
THEN
call
first_iteration_alloc
(
fi
,
hybdat
)
init_vex
=
.FALSE.
END
IF
!Delete broyd files
CALL
system
(
"rm -f broyd*"
)
hybdat
%
l_subvxc
=
(
hybdat
%
l_subvxc
.AND.
hybdat
%
l_addhf
)
IF
(
.NOT.
ALLOCATED
(
results
%
w_iks
))
allocate
(
results
%
w_iks
(
fi
%
input
%
neig
,
fi
%
kpts
%
nkpt
,
fi
%
input
%
jspins
)
)
!check if z-reflection trick can be used
iterHF
=
iterHF
+
1
l_zref
=
(
fi
%
sym
%
zrfs
.AND.
(
SUM
(
ABS
(
fi
%
kpts
%
bk
(
3
,
:
fi
%
kpts
%
nkpt
)))
<
1e-9
)
.AND.
.NOT.
fi
%
noco
%
l_noco
)
!Delete broyd files
CALL
system
(
"rm -f broyd*"
)
CALL
timestart
(
"Preparation for hybrid functionals"
)
!construct the mixed-basis
CALL
timestart
(
"generation of mixed basis"
)
if
(
hybmpi
%
rank
==
0
)
write
(
*
,
*
)
"iterHF = "
,
iterHF
CALL
mixedbasis
(
fi
%
atoms
,
fi
%
kpts
,
fi
%
input
,
fi
%
cell
,
xcpot
,
fi
%
mpinp
,
mpdata
,
fi
%
hybinp
,
hybdat
,&
enpara
,
mpi
,
v
,
iterHF
)
CALL
timestop
(
"generation of mixed basis"
)
!check if z-reflection trick can be used
l_zref
=
(
fi
%
sym
%
zrfs
.AND.
(
SUM
(
ABS
(
fi
%
kpts
%
bk
(
3
,
:
fi
%
kpts
%
nkpt
)))
<
1e-9
)
.AND.
.NOT.
fi
%
noco
%
l_noco
)
if
(
.not.
allocated
(
hybdat
%
coul
))
allocate
(
hybdat
%
coul
(
fi
%
kpts
%
nkpt
))
do
i
=
1
,
fi
%
kpts
%
nkpt
call
hybdat
%
coul
(
i
)
%
alloc
(
fi
,
mpdata
%
num_radbasfn
,
mpdata
%
n_g
,
i
)
enddo
CALL
timestart
(
"Preparation for hybrid functionals"
)
!construct the mixed-basis
CALL
timestart
(
"generation of mixed basis"
)
if
(
hybmpi
%
rank
==
0
)
write
(
*
,
*
)
"iterHF = "
,
iterHF
CALL
mixedbasis
(
fi
%
atoms
,
fi
%
kpts
,
fi
%
input
,
fi
%
cell
,
xcpot
,
fi
%
mpinp
,
mpdata
,
fi
%
hybinp
,
hybdat
,&
enpara
,
mpi
,
v
,
iterHF
)
CALL
timestop
(
"generation of mixed basis"
)
CALL
coulombmatrix
(
mpi
,
fi
,
mpdata
,
hybdat
,
xcpot
,
my_k_list
)
do
i
=
1
,
fi
%
kpts
%
nkpt
call
hybdat
%
coul
(
i
)
%
mpi_ibc
(
fi
,
hybmpi
,
k_owner
(
i
))
enddo
if
(
.not.
allocated
(
hybdat
%
coul
))
allocate
(
hybdat
%
coul
(
fi
%
kpts
%
nkpt
))
do
i
=
1
,
fi
%
kpts
%
nkpt
call
hybdat
%
coul
(
i
)
%
alloc
(
fi
,
mpdata
%
num_radbasfn
,
mpdata
%
n_g
,
i
)
enddo
CALL
hf_init
(
eig_id
,
mpdata
,
fi
,
hybdat
)
CALL
timestop
(
"Preparation for hybrid functionals"
)
CALL
coulombmatrix
(
mpi
,
fi
,
mpdata
,
hybdat
,
xcpot
,
my_k_list
)
CALL
timestart
(
"Calculation of non-local HF potential"
)
DO
jsp
=
1
,
fi
%
input
%
jspins
call
timestart
(
"HF_setup"
)
CALL
HF_setup
(
mpdata
,
fi
%
hybinp
,
fi
%
input
,
fi
%
sym
,
fi
%
kpts
,
fi
%
atoms
,
&
mpi
,
fi
%
noco
,
nococonv
,
fi
%
cell
,
fi
%
oneD
,
results
,
jsp
,
enpara
,
&
hybdat
,
fi
%
sym
%
invs
,
v
%
mt
(:,
0
,
:,
:),
eig_irr
)
call
timestop
(
"HF_setup"
)
do
i
=
1
,
fi
%
kpts
%
nkpt
call
hybdat
%
coul
(
i
)
%
mpi_ibc
(
fi
,
hybmpi
,
k_owner
(
i
))
enddo
DO
i
=
1
,
size
(
my_k_list
)
nk
=
my_k_list
(
i
)
CALL
lapw
%
init
(
fi
%
input
,
fi
%
noco
,
nococonv
,
fi
%
kpts
,
fi
%
atoms
,
fi
%
sym
,
nk
,
fi
%
cell
,
l_zref
)
CALL
hsfock
(
fi
,
nk
,
mpdata
,
lapw
,
jsp
,
hybdat
,
eig_irr
,
&
nococonv
,
stars
,
results
,
xcpot
,
mpi
)
CALL
hf_init
(
eig_id
,
mpdata
,
fi
,
hybdat
)
CALL
timestop
(
"Preparation for hybrid functionals"
)
CALL
timestart
(
"Calculation of non-local HF potential"
)
DO
jsp
=
1
,
fi
%
input
%
jspins
call
timestart
(
"HF_setup"
)
CALL
HF_setup
(
mpdata
,
fi
%
hybinp
,
fi
%
input
,
fi
%
sym
,
fi
%
kpts
,
fi
%
atoms
,
&
mpi
,
fi
%
noco
,
nococonv
,
fi
%
cell
,
fi
%
oneD
,
results
,
jsp
,
enpara
,
&
hybdat
,
fi
%
sym
%
invs
,
v
%
mt
(:,
0
,
:,
:),
eig_irr
)
call
timestop
(
"HF_setup"
)
DO
i
=
1
,
size
(
my_k_list
)
nk
=
my_k_list
(
i
)
CALL
lapw
%
init
(
fi
%
input
,
fi
%
noco
,
nococonv
,
fi
%
kpts
,
fi
%
atoms
,
fi
%
sym
,
nk
,
fi
%
cell
,
l_zref
)
CALL
hsfock
(
fi
,
nk
,
mpdata
,
lapw
,
jsp
,
hybdat
,
eig_irr
,
&
nococonv
,
stars
,
results
,
xcpot
,
mpi
)
END
DO
END
DO
END
DO
CALL
timestop
(
"Calculation of non-local HF potential"
)
CALL
timestop
(
"Calculation of non-local HF potential"
)
#ifdef CPP_MPI
call
timestart
(
"Hybrid imbalance"
)
call
MPI_Barrier
(
mpi
%
mpi_comm
,
err
)
call
timestop
(
"Hybrid imbalance"
)
call
timestart
(
"Hybrid imbalance"
)
call
MPI_Barrier
(
mpi
%
mpi_comm
,
err
)
call
timestop
(
"Hybrid imbalance"
)
#endif
call
sync_eig
(
eig_id
,
fi
)
ENDIF
call
sync_eig
(
eig_id
,
fi
,
.False.
)
CALL
timestop
(
"hybrid code"
)
CONTAINS
subroutine
first_iteration_alloc
(
fi
,
hybdat
)
...
...
io/eig66_mpi.F90
View file @
493de656
...
...
@@ -283,13 +283,14 @@ CONTAINS
#endif
END
SUBROUTINE
read_eig
SUBROUTINE
sync_eig
(
id
,
fi
)
SUBROUTINE
sync_eig
(
id
,
fi
,
start_read_only
)
use
m_judft
#ifdef CPP_MPI
use
mpi
#endif
type
(
t_fleurinput
)
::
fi
INTEGER
,
INTENT
(
IN
)
::
id
type
(
t_fleurinput
)
::
fi
INTEGER
,
INTENT
(
IN
)
::
id
logical
,
intent
(
in
)
::
start_read_only
logical
::
l_real
,
l_soc
TYPE
(
t_data_MPI
),
POINTER
,
ASYNCHRONOUS
::
d
...
...
@@ -300,7 +301,22 @@ CONTAINS
l_real
=
fi
%
sym
%
invs
.AND..NOT.
fi
%
noco
%
l_noco
.AND..NOT.
(
fi
%
noco
%
l_soc
.AND.
fi
%
atoms
%
n_u
+
fi
%
atoms
%
n_hia
>
0
)
l_soc
=
fi
%
noco
%
l_soc
IF
(
d
%
read_epoch
)
THEN
IF
(
start_read_only
)
THEN
d
%
read_epoch
=
.TRUE.
CALL
MPI_Win_fence
(
MPI_MODE_NOPUT
,
d
%
eig_handle
,
err
)
if
(
err
/
=
0
)
call
juDFT_error
(
"MPI_Win_fence isn't happy. No. 6"
)
IF
(
l_real
.AND.
.NOT.
l_soc
)
THEN
CALL
MPI_Win_fence
(
MPI_MODE_NOPUT
,
d
%
zr_handle
,
err
)
if
(
err
/
=
0
)
call
juDFT_error
(
"MPI_Win_fence isn't happy. No. 7"
)
ELSE
CALL
MPI_Win_fence
(
MPI_MODE_NOPUT
,
d
%
zc_handle
,
err
)
if
(
err
/
=
0
)
call
juDFT_error
(
"MPI_Win_fence isn't happy. No. 8"
)
ENDIF
CALL
MPI_Win_fence
(
MPI_MODE_NOPUT
,
d
%
neig_handle
,
err
)
if
(
err
/
=
0
)
call
juDFT_error
(
"MPI_Win_fence isn't happy. No. 9"
)
CALL
MPI_Win_fence
(
MPI_MODE_NOPUT
,
d
%
w_iks_handle
,
err
)
if
(
err
/
=
0
)
call
juDFT_error
(
"MPI_Win_fence isn't happy. No. 10"
)
ELSE
d
%
read_epoch
=
.FALSE.
CALL
MPI_Win_fence
(
MPI_MODE_NOSTORE
,
d
%
eig_handle
,
err
)
if
(
err
/
=
0
)
call
juDFT_error
(
"MPI_Win_fence isn't happy. No. 1"
)
...
...
@@ -317,21 +333,6 @@ CONTAINS
if
(
err
/
=
0
)
call
juDFT_error
(
"MPI_Win_fence isn't happy. No. 4"
)
CALL
MPI_Win_fence
(
MPI_MODE_NOSTORE
,
d
%
w_iks_handle
,
err
)
if
(
err
/
=
0
)
call
juDFT_error
(
"MPI_Win_fence isn't happy. No. 5"
)
ELSE
d
%
read_epoch
=
.TRUE.
CALL
MPI_Win_fence
(
MPI_MODE_NOPUT
,
d
%
eig_handle
,
err
)
if
(
err
/
=
0
)
call
juDFT_error
(
"MPI_Win_fence isn't happy. No. 6"
)
IF
(
l_real
.AND.
.NOT.
l_soc
)
THEN
CALL
MPI_Win_fence
(
MPI_MODE_NOPUT
,
d
%
zr_handle
,
err
)
if
(
err
/
=
0
)
call
juDFT_error
(
"MPI_Win_fence isn't happy. No. 7"
)
ELSE
CALL
MPI_Win_fence
(
MPI_MODE_NOPUT
,
d
%
zc_handle
,
err
)
if
(
err
/
=
0
)
call
juDFT_error
(
"MPI_Win_fence isn't happy. No. 8"
)
ENDIF
CALL
MPI_Win_fence
(
MPI_MODE_NOPUT
,
d
%
neig_handle
,
err
)
if
(
err
/
=
0
)
call
juDFT_error
(
"MPI_Win_fence isn't happy. No. 9"
)
CALL
MPI_Win_fence
(
MPI_MODE_NOPUT
,
d
%
w_iks_handle
,
err
)
if
(
err
/
=
0
)
call
juDFT_error
(
"MPI_Win_fence isn't happy. No. 10"
)
ENDIF
#endif
END
SUBROUTINE
sync_eig
...
...
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