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Update instructions in containers.rst
2020-11-11
Szilárd Páll
Fix gcc 9
"warning: ‘
u
nused’ attribute
i
g
n
ored"
commit
|
commitdiff
|
tree
2020-11-10
Szil
á
rd Páll
GP
U
codep
a
th cycle countin
g
fixes
commit
|
commitdiff
|
tree
2020-11-09
Sz
i
lárd Páll
Fix cy
c
le count
i
ng in StatePropagato
r
DataGpu
commit
|
commitdiff
|
tree
2020-11-03
S
zilárd
Pál
l
Add
mis
s
i
n
g wallcycl
e
_stop
commit
|
commitdiff
|
tree
2020-10-30
Szilárd
Páll
Clang
format
commit
|
commitdiff
|
tree
2020-10-30
Szilá
r
d P
á
ll
Add fvec doxygen
commit
|
commitdiff
|
tree
2020-10-30
Szi
l
árd Páll
Fix AMD Op
e
n
C
L flo
a
t
3
ar
r
ay op
t
imi
z
a
t
ion bug
commit
|
commitdiff
|
tree
2020-10-27
Szil
á
r
d Pá
l
l
F
ix c
l
ang-tidy v10 war
n
igns
i
n
O
p
enCL kernels
commit
|
commitdiff
|
tree
2020-10-24
Szilárd Páll
Exclude
C
UDA 10
.
2 as well from C+
+
17 c
o
mpilation
commit
|
commitdiff
|
tree
2020-10-22
Sz
i
lárd Páll
Add missing GPU forc
e
reduction c
y
cle counting
commit
|
commitdiff
|
tree
2020-10-21
Szilárd Páll
A
d
d
missing
c
ycle counting
for GPU halo
e
xchang
e
c
alls
commit
|
commitdiff
|
tree
2020-10-20
Szi
l
árd Páll
Allow gcc-9 on Po
w
er
9
commit
|
commitdiff
|
tree
2020-10-09
Szilárd Páll
Fix NBLIB CMake error
m
e
ssage
commit
|
commitdiff
|
tree
2020-10-01
Szi
l
árd Páll
Update mdrun-
p
er
f
ormanc
e
.
rst
commit
|
commitdiff
|
tree
2020-09-24
Szilárd Pá
l
l
Improv
e
OpenCL
l
og/error
r
e
porting
commit
|
commitdiff
|
tree
2020-09-03
Szilárd Pál
l
Move mixplaced release note
s
entry
commit
|
commitdiff
|
tree
2020-04-12
Szilárd Páll
Fix
c
la
n
g 10 -W
i
mp
l
icit-
i
nt
-
float-conversi
o
n warnings
commit
|
commitdiff
|
tree
2020-03-19
Szilárd Páll
Fix
D
LB
i
niti
a
l state
r
eportin
g
commit
|
commitdiff
|
tree
2020-03-11
Sz
i
lárd Páll
Reo
r
ganize dipole
c
alculation
i
n
do_force
commit
|
commitdiff
|
tree
2020-02-26
Szi
l
árd Páll
Avo
i
d
m
drun ter
m
inat
e
due to
G
PU sanity check errors
commit
|
commitdiff
|
tree
2020-02-26
Szil
á
rd Páll
Documen
t
NVIDIA OpenCL broken on
Volta
and T
u
ri
n
g
commit
|
commitdiff
|
tree
2020-02-26
Sz
i
lá
r
d Páll
Remove outdated
P
ME-
G
PU limita
t
ion
in
user guide
commit
|
commitdiff
|
tree
2020-02-25
Szil
á
rd Páll
Improve GPU update tas
k
s assignmen
t
consistency
commit
|
commitdiff
|
tree
2020-02-17
Szilárd P
á
ll
A
dd
s
imulation
w
o
r
kload
flag for dipole comp
u
tation
commit
|
commitdiff
|
tree
2020-02-15
Szilá
r
d
Pá
l
l
Fix gpuudpate and gpuc
o
mm matrix
docs
commit
|
commitdiff
|
tree
2020-02-11
Szilá
r
d Páll
F
ix
incorrect GPU update task assignment fallback
commit
|
commitdiff
|
tree
2020-02-10
Szi
l
á
rd
P
áll
Avoid dev
flags in
triggeri
n
g gpuup
d
at
e
nightl
y
matrix
commit
|
commitdiff
|
tree
2020-02-10
Szilárd Páll
Avoid (re)
i
n
itializing G
P
U update
without
DD
commit
|
commitdiff
|
tree
2020-02-06
Szilárd
Páll
Remove mu_tot
f
r
om compu
t
e_
g
lo
b
als()
commit
|
commitdiff
|
tree
2020-01-31
Szilárd Páll
Eliminate
the
le
g
ac
y
F
l
ags
m
anipul
a
tion in do_
f
or
c
e()
commit
|
commitdiff
|
tree
2020-01-31
Sz
i
lárd Páll
R
emove B
u
ffer
O
psUseG
p
u enum
commit
|
commitdiff
|
tree
2020-01-29
Szilárd Pá
l
l
Sm
a
ll
i
mprovement
i
n O
p
enCL error h
a
ndling
commit
|
commitdiff
|
tree
2020-01-24
Sz
i
l
á
rd Páll
Add ta
r
get for off
l
ine PME Op
e
nCL com
p
ilatio
n
commit
|
commitdiff
|
tree
2020-01-24
Szilárd Pá
l
l
F
i
x de
a
dlock i
n
P
P
-PME ba
l
anc
i
ng
s
tartup delay
commit
|
commitdiff
|
tree
2020-01-19
Szil
á
rd Páll
Tem
p
late
X
buffer ops on setFil
l
erCoords
commit
|
commitdiff
|
tree
2020-01-16
Szilárd Páll
Fix PME
run mode without PM
E
commit
|
commitdiff
|
tree
2020-01-10
S
z
ilá
r
d Páll
Improv
e
m
d
r
u
n
performance u
s
er
g
uide
commit
|
commitdiff
|
tree
2019-12-20
Szilárd Páll
Enable b
u
ffer
ops when GMX_GPU_
D
D_
C
O
M
M
S is
set
commit
|
commitdiff
|
tree
2019-12-19
Szilárd P
á
ll
PP-PME l
o
ad balancin
g
improveme
n
ts
commit
|
commitdiff
|
tree
2019-12-18
Szilá
r
d Páll
Allow x
D
2H
t
o overl
a
p with GPU force comp
u
te
commit
|
commitdiff
|
tree
2019-12-17
Szilárd Páll
C
o
m
m
ent the
u
se of waitCoordin
a
tesCo
p
iedToDevice
commit
|
commitdiff
|
tree
2019-12-17
Szilárd P
á
l
l
Add wallcycle count
i
ng to Stat
e
Propag
a
torDa
t
a
G
pu
commit
|
commitdiff
|
tree
2019-12-16
Szilá
r
d Páll
Fix the GPU bonded stream
w
ith 1 PP + 1 PME ra
n
k
commit
|
commitdiff
|
tree
2019-12-12
Sz
i
lárd Pá
l
l
All
o
w
o
ver
l
ap
p
ing CPU forc
e
H2D
w
ith compute
commit
|
commitdiff
|
tree
2019-11-17
Szi
l
árd Páll
Trigger oc
l
_n
b
nxm_ke
r
nels target with clan
g
-tidy
commit
|
commitdiff
|
tree
2019-11-17
Szilárd Pál
l
Fix c
l
ang
-
tidy 8 war
n
i
ngs
i
n
O
p
enCL
n
bnxm k
e
rnels
commit
|
commitdiff
|
tree
2019-11-03
Szilá
r
d Pá
l
l
Improve Si
m
u
l
a
tionWork
l
oad doxygen
commit
|
commitdiff
|
tree
2019-11-01
Szilár
d
Páll
R
en
a
me
reference check
s
um generating target
commit
|
commitdiff
|
tree
2019-11-01
Sz
i
l
árd Páll
Use "-" in
checksum-rela
t
e
d
version
suffix
commit
|
commitdiff
|
tree
2019-11-01
Sz
i
lárd Pá
l
l
Improve
workload data st
r
uctures' docs
commit
|
commitdiff
|
tree
2019-10-28
Szilárd Páll
Extend
S
imulationWorkload with CPU flags
commit
|
commitdiff
|
tree
2019-10-21
Szilárd Páll
Rem
o
ve
u
ns
u
pporte
d
con
f
i
g
s from the gpuup
d
ate ma
t
r
ix
commit
|
commitdiff
|
tree
2019-10-21
Szilárd Pá
l
l
Override
GMX_GPU_
D
D_COMMS if
nonbondeds ar
e
of
f
commit
|
commitdiff
|
tree
2019-10-18
Szil
á
r
d
Páll
Add
s
tr
i
ct assert
i
ons on x syn
c
h
roniz
e
r in PME
commit
|
commitdiff
|
tree
2019-10-18
Szi
l
árd Páll
Fix genion clang
-
8 w
a
rni
n
g
commit
|
commitdiff
|
tree
2019-10-17
S
z
ilárd Páll
Fi
x
clang-tidy wa
r
n
ings in
g
puhaloe
x
ch
a
ng
e
_im
p
l
.
cuh
commit
|
commitdiff
|
tree
2019-10-17
Szilárd Páll
Eliminate
s
purious G
P
U->CPU c
o
p
y
commit
|
commitdiff
|
tree
2019-10-17
Szilárd Páll
Disable GMX_GPU_
P
ME
_
PP_COMMS if P
M
E
i
s not
o
f
f
l
o
aded
commit
|
commitdiff
|
tree
2019-10-16
Szilárd Pá
l
l
Fi
x
i
n
itializ
a
t
i
on
o
f fi
e
ld
i
n P
M
E data s
t
ructure
commit
|
commitdiff
|
tree
2019-10-16
Szilárd Páll
Make t
h
e wait on nonbonded GPU
r
esu
l
ts
c
onditional
commit
|
commitdiff
|
tree
2019-10-15
Szilár
d
Páll
Trig
g
er
s
ynchroniz
e
r wh
e
n loc
a
l forces
a
r
e
ready
commit
|
commitdiff
|
tree
2019-10-15
S
zilárd Pá
l
l
Link GPU
c
o
o
r
d
inate p
r
oducer and consum
e
r
t
asks
commit
|
commitdiff
|
tree
2019-10-13
Szilárd
P
áll
E
nable StatePropagatorGpuData for force t
r
ansfers
commit
|
commitdiff
|
tree
2019-10-13
Szilárd Pál
l
Move buffer ops
/ PME F
r
eduction flags into StepWorkload
commit
|
commitdiff
|
tree
2019-10-10
S
z
i
lár
d
P
á
ll
Mi
g
ra
t
e
code to using SimulationWorkload flags
commit
|
commitdiff
|
tree
2019-10-10
S
zilárd
P
á
l
l
Remove incorrect GPU
t
as
k
depe
n
den
c
y
commit
|
commitdiff
|
tree
2019-10-10
Szilárd Páll
Fix conditi
o
n
s fo
r
bu
i
lding StatePro
p
agat
o
rDataGpu
commit
|
commitdiff
|
tree
2019-10-10
S
zilárd Páll
Con
s
truct a struct with dev
e
lopme
n
t feature
f
l
ag
s
commit
|
commitdiff
|
tree
2019-10-10
Sz
i
l
árd Páll
Pass
l
ist of EventSynchronizers to GPU reduction
commit
|
commitdiff
|
tree
2019-10-10
Szilárd Páll
Ad
d
mana
g
emen
t
for coordinates copy events into
St
a
tePropaga
.
.
.
commit
|
commitdiff
|
tree
2019-10-09
Szilárd Páll
Add GPU event
t
o mark that coor
d
inate update
i
s done
commit
|
commitdiff
|
tree
2019-09-30
S
zilárd
P
á
l
l
Move PME GPU program building later
commit
|
commitdiff
|
tree
2019-09-30
Sz
i
lár
d
Páll
M
a
ke the wait on PME GPU r
e
sul
t
s condi
t
ional
commit
|
commitdiff
|
tree
2019-09-27
Szilárd P
á
ll
Switch GPU
update o
f
f by default
commit
|
commitdiff
|
tree
2019-09-25
Szilárd Páll
Merge remote-tracking
branch 'origin/release
-
2019'
commit
|
commitdiff
|
tree
2019-09-18
Szilárd
Páll
Set up workload data
structures
commit
|
commitdiff
|
tree
2019-09-16
Szi
l
árd
P
áll
Refactor GPU bu
f
ops-
r
elated launches
in do_force()
commit
|
commitdiff
|
tree
2019-09-16
Szilárd P
á
ll
Elimi
n
ate unnecessary GPU
stream dependency
ca
l
l
commit
|
commitdiff
|
tree
2019-09-13
Szilárd P
á
ll
F
i
x
GPU X bu
f
fer ops w
i
t
h empty domain
commit
|
commitdiff
|
tree
2019-09-12
Szilárd Páll
Reorganize on
-
GPU
P
ME force reductio
n
f
l
ag handling
commit
|
commitdiff
|
tree
2019-09-11
Szilárd Páll
Fix gpuc
o
mm matrix
commit
|
commitdiff
|
tree
2019-09-10
Szilárd P
á
ll
Eli
m
i
n
ate
raw force flags i
n
do_
f
orce
_
lowle
v
el()
commit
|
commitdiff
|
tree
2019-09-10
Szilárd Páll
Us
e
thread-M
P
I
i
n the gpucomm matrix
commit
|
commitdiff
|
tree
2019-09-09
Szilárd Pá
l
l
Asse
r
t t
h
e types of
O
penCL kernels arguments
commit
|
commitdiff
|
tree
2019-09-09
Sz
i
lá
r
d Páll
Pass gmx::ForceFl
a
gs to CPU nbnxm dispatch code
commit
|
commitdiff
|
tree
2019-09-09
Szilár
d
Páll
P
a
ss the new gmx::ForceFlags to the nbnxm
module
commit
|
commitdiff
|
tree
2019-09-06
Szilárd Páll
Add g
p
uupdate and gpuc
o
m
m
OnDem
a
n
d
tok
e
ns
commit
|
commitdiff
|
tree
2019-09-04
Szi
l
á
r
d Pá
l
l
Bum
p
AR
M
HPC
t
ool
c
hain in
post-submit to
v
1
9
.
3
commit
|
commitdiff
|
tree
2019-09-04
Szilár
d
Páll
Add
b
ack a
clang-tidy exce
p
tion
commit
|
commitdiff
|
tree
2019-09-04
Szilá
r
d Páll
C
e
ntral
i
ze more MD/force
shedule flags
commit
|
commitdiff
|
tree
2019-08-28
Szilárd Páll
Add clang-t
i
dy nightly
tes
t
with SIMD + OpenCL
commit
|
commitdiff
|
tree
2019-08-28
Szi
l
árd Páll
Move nonbonded GP
U
wait timing into
the G
P
U
module
commit
|
commitdiff
|
tree
2019-08-25
Szilárd Páll
cl
a
n
g
-t
i
dy 8 fixes for the GPU host code-pa
t
h
commit
|
commitdiff
|
tree
2019-08-25
Sz
i
lárd
P
á
l
l
Further fixes for
c
lang-t
i
d
y
c
lang ver
s
ion 8
commit
|
commitdiff
|
tree
2019-08-23
S
zilá
r
d
Páll
Fix clang-tidy warni
n
gs
i
n the OpenCL bu
i
ld
commit
|
commitdiff
|
tree
2019-08-23
Szilárd Pál
l
Fix
c
lang tidy warnings in
CUDA build
commit
|
commitdiff
|
tree
2019-08-19
S
z
ilárd Pá
l
l
B
u
m
p
clang-
c
ud
a
post-submit
c
ompiler/CU
D
A version
commit
|
commitdiff
|
tree
2019-08-19
Szilárd Páll
Switch to ARM HPC toolchain v19
.
2
in
p
ost-subm
i
t
commit
|
commitdiff
|
tree
2019-08-19
Szilá
r
d Páll
Work aro
u
n
d c
l
ang CUDA d
e
vice
code codegen bug
commit
|
commitdiff
|
tree
2019-08-16
Szilárd Páll
Fix
s
im_util
.
c
p
p copyri
g
ht header
commit
|
commitdiff
|
tree
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