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Set buffers appropriately so .xpm files can be read.
2020-03-19
Szilárd
P
áll
Fix
DLB
i
n
itial state rep
o
rting
commit
|
commitdiff
|
tree
2020-02-26
Szilár
d
Páll
Avoid mdrun terminate due
t
o GPU sani
t
y chec
k
errors
commit
|
commitdiff
|
tree
2020-02-26
S
zilárd Páll
D
o
c
ument NVIDIA OpenC
L
broke
n
on
Volta and
T
urin
g
commit
|
commitdiff
|
tree
2020-02-26
Szilárd Páll
Remove outdat
e
d
P
ME-GPU li
m
itati
o
n in user gu
i
de
commit
|
commitdiff
|
tree
2020-02-25
Szilárd Páll
Improve GPU u
p
date t
a
s
k
s assi
g
nme
n
t
c
ons
i
s
tency
commit
|
commitdiff
|
tree
2020-02-15
Sz
i
lárd Páll
Fix
g
puudpate an
d
gpucomm m
a
trix docs
commit
|
commitdiff
|
tree
2020-02-11
Sz
i
l
árd Páll
Fix i
n
correct
G
P
U
u
pd
a
te task assignment fallback
commit
|
commitdiff
|
tree
2020-02-10
S
z
ilár
d
Páll
Avoid dev f
l
ags in triggering
g
puupdat
e
nightly ma
t
rix
commit
|
commitdiff
|
tree
2020-02-10
Szi
l
árd Páll
Avoid (re)i
n
itializing
GPU update
w
it
h
o
ut DD
commit
|
commitdiff
|
tree
2020-01-24
Szi
l
árd Páll
F
ix deadlock in
P
P-P
M
E balancin
g
st
a
r
tu
p
del
a
y
commit
|
commitdiff
|
tree
2020-01-16
Szilárd
Páll
Fix PME run mode w
i
thout PME
commit
|
commitdiff
|
tree
2020-01-10
Szilárd Páll
Im
p
rove mdrun pe
r
formance
user guide
commit
|
commitdiff
|
tree
2019-12-20
Szilárd Páll
Ena
b
le buff
e
r o
p
s
w
hen GMX_GPU_D
D
_
COMMS is set
commit
|
commitdiff
|
tree
2019-12-19
Szilárd Pál
l
PP-PME
load balancing im
p
rovements
commit
|
commitdiff
|
tree
2019-12-18
Szi
l
árd Pá
l
l
Allow x D2H
t
o
overlap with G
P
U
for
c
e compute
commit
|
commitdiff
|
tree
2019-12-17
Szil
á
rd Páll
Comment
t
he use of w
a
itCoordinatesCopiedToD
e
vice
commit
|
commitdiff
|
tree
2019-12-17
Szilárd Páll
Add wa
l
lcyc
l
e countin
g
to
S
tatePropagat
o
rDa
t
aGp
u
commit
|
commitdiff
|
tree
2019-12-16
S
zilárd Páll
Fix
t
he GPU bonded stream with
1
PP +
1
PME r
a
nk
commit
|
commitdiff
|
tree
2019-12-12
Szilárd Páll
A
l
l
o
w
o
ve
r
la
p
ping CPU force H2
D
wit
h
c
o
mpute
commit
|
commitdiff
|
tree
2019-11-17
Szi
l
á
rd Páll
Trigger oc
l
_nbnx
m
_kernels target with
clang-tidy
commit
|
commitdiff
|
tree
2019-11-17
Szilárd
P
áll
Fix clang-tidy 8
warnings in
OpenCL n
b
nxm
ker
n
els
commit
|
commitdiff
|
tree
2019-11-03
Szilárd
P
áll
Improve Si
m
ula
t
ionWorkload doxygen
commit
|
commitdiff
|
tree
2019-11-01
Szil
á
rd
P
áll
Ren
a
me referenc
e
chec
k
sum generating target
commit
|
commitdiff
|
tree
2019-11-01
Sz
i
lárd Páll
Us
e
"
-
" in chec
k
sum-relate
d
version suffix
commit
|
commitdiff
|
tree
2019-11-01
Szilá
r
d Páll
Impr
o
v
e
workload data structures' do
c
s
commit
|
commitdiff
|
tree
2019-10-28
Szi
l
árd Pál
l
Extend SimulationWorkload
wit
h
CPU fla
g
s
commit
|
commitdiff
|
tree
2019-10-21
Szilárd Páll
Remove unsupported config
s
f
r
om the gpuup
d
ate
m
a
trix
commit
|
commitdiff
|
tree
2019-10-21
Szilá
r
d Páll
Ove
r
ride GMX_GPU_DD
_
COMMS if
n
o
nbondeds ar
e
off
commit
|
commitdiff
|
tree
2019-10-18
Szil
á
rd Páll
Add
s
t
r
i
ct as
s
ertio
n
s o
n
x synchr
o
nizer
in PME
commit
|
commitdiff
|
tree
2019-10-18
Sz
i
l
árd P
á
ll
Fix genion clang-8 warni
n
g
commit
|
commitdiff
|
tree
2019-10-17
Sz
i
lárd Páll
F
i
x clang-tidy
w
a
rnin
g
s in
gp
u
ha
l
oexcha
n
g
e
_
impl
.
cuh
commit
|
commitdiff
|
tree
2019-10-17
Szilárd P
á
ll
E
liminate spurious GPU->CPU copy
commit
|
commitdiff
|
tree
2019-10-17
S
zilárd Páll
Disab
l
e GMX
_
GPU_PME_
P
P_COMMS i
f
PME is not
o
ffl
o
ade
d
commit
|
commitdiff
|
tree
2019-10-16
S
zi
l
árd Páll
Fix initia
l
ization
of f
i
e
l
d in PME
d
ata stru
c
t
ure
commit
|
commitdiff
|
tree
2019-10-16
Szil
á
rd Páll
Make t
h
e wait
o
n nonbonded
GPU results con
d
it
i
o
n
al
commit
|
commitdiff
|
tree
2019-10-15
Szilárd Páll
Trigger synchronizer when local forces are ready
commit
|
commitdiff
|
tree
2019-10-15
Szilárd P
á
ll
Link GPU coord
i
nate
p
roducer a
n
d consu
m
e
r t
a
sks
commit
|
commitdiff
|
tree
2019-10-13
S
zilárd Páll
Enabl
e
S
ta
t
ePropagatorGpu
D
ata for for
c
e
tra
n
sfers
commit
|
commitdiff
|
tree
2019-10-13
Szilár
d
Pál
l
M
o
v
e
buffer ops /
P
ME
F reduction f
l
a
g
s into
S
tepWork
l
oa
d
commit
|
commitdiff
|
tree
2019-10-10
Szilárd Páll
Migr
a
te code to u
s
ing Si
m
ulationWorkload flags
commit
|
commitdiff
|
tree
2019-10-10
Szilár
d
Páll
Re
m
ove incorrect GPU task d
e
pendency
commit
|
commitdiff
|
tree
2019-10-10
Szilárd
P
áll
Fix conditions for b
u
ildi
n
g StatePropag
a
torDataGpu
commit
|
commitdiff
|
tree
2019-10-10
Szilárd Páll
Co
n
struct a
struct with develo
p
ment feature flags
commit
|
commitdiff
|
tree
2019-10-10
Szilárd Páll
Pass lis
t
of E
v
e
n
tS
y
nchro
n
izers to GPU r
e
d
u
c
t
ion
commit
|
commitdiff
|
tree
2019-10-10
Szi
l
árd Pá
l
l
Add man
a
gem
e
nt
f
or
c
oordinates copy event
s
into Sta
t
ePropaga
.
.
.
commit
|
commitdiff
|
tree
2019-10-09
Szilá
r
d
Pá
l
l
Add G
P
U event t
o
mark that
c
o
o
rdinate update is done
commit
|
commitdiff
|
tree
2019-09-30
Szilárd Páll
Move PME GPU
p
rogram building later
commit
|
commitdiff
|
tree
2019-09-30
Sz
i
l
árd
P
áll
Make the wait o
n
P
ME GPU res
u
l
t
s
cond
i
tional
commit
|
commitdiff
|
tree
2019-09-27
Szilárd Pál
l
Swit
c
h G
P
U update
o
ff by def
a
u
l
t
commit
|
commitdiff
|
tree
2019-09-25
Szilárd Páll
Merge remote-
t
rac
k
ing branc
h
'origin/r
e
lea
s
e-2019'
commit
|
commitdiff
|
tree
2019-09-18
Sz
i
lá
r
d P
á
l
l
Set up workl
o
ad dat
a
structures
commit
|
commitdiff
|
tree
2019-09-16
Szi
l
árd Páll
R
efac
t
or GPU buf ops
-
relate
d
launch
e
s
in
do
_
force()
commit
|
commitdiff
|
tree
2019-09-16
Sz
i
lár
d
P
áll
Eliminate unnecessary GPU stream dependenc
y
call
commit
|
commitdiff
|
tree
2019-09-13
Szi
l
árd Páll
F
i
x
G
PU X buffer ops with empt
y
domain
commit
|
commitdiff
|
tree
2019-09-12
Szilárd Páll
Re
o
rganize on-GP
U
PME force reduction flag handling
commit
|
commitdiff
|
tree
2019-09-11
Sz
i
l
á
rd Páll
F
i
x
gpucomm ma
t
rix
commit
|
commitdiff
|
tree
2019-09-10
Szilárd Páll
Eliminate raw force fl
a
gs in
do_force_lowle
v
e
l
(
)
commit
|
commitdiff
|
tree
2019-09-10
Szilárd Pá
l
l
Use thread-MPI in the gpucomm ma
t
r
ix
commit
|
commitdiff
|
tree
2019-09-09
Szilárd Páll
Assert the ty
p
es of OpenC
L
kernels
argumen
t
s
commit
|
commitdiff
|
tree
2019-09-09
Szi
l
árd Páll
Pass gmx::ForceFl
a
gs to CPU
n
bn
x
m dispatch code
commit
|
commitdiff
|
tree
2019-09-09
S
zilárd Páll
Pass
t
he new gmx::ForceFlags to th
e
nbnxm modul
e
commit
|
commitdiff
|
tree
2019-09-06
S
zilárd
P
áll
A
dd gpuupda
t
e and gpucomm
O
nD
e
man
d
t
okens
commit
|
commitdiff
|
tree
2019-09-04
Szilá
r
d Páll
Bu
m
p
A
RM H
P
C toolch
a
in in post-
s
ubm
i
t to v1
9
.
3
commit
|
commitdiff
|
tree
2019-09-04
Sz
i
lárd Páll
Add
back a clang-t
i
dy
e
xception
commit
|
commitdiff
|
tree
2019-09-04
Szilárd Páll
Centralize more MD/forc
e
shedule
f
lags
commit
|
commitdiff
|
tree
2019-08-28
Szilárd Páll
Add clan
g
-
tidy nightly tes
t
with SIMD + OpenCL
commit
|
commitdiff
|
tree
2019-08-28
S
z
ilárd Pá
l
l
Move n
o
nbon
d
ed GPU w
a
it timing into
t
he GPU module
commit
|
commitdiff
|
tree
2019-08-25
S
zi
l
árd Páll
clang-tidy
8 fixes f
o
r
the GPU host
code-path
commit
|
commitdiff
|
tree
2019-08-25
Szi
l
ár
d
Pá
l
l
Further
f
ixes for clang-tidy cla
n
g versi
o
n 8
commit
|
commitdiff
|
tree
2019-08-23
Szilárd
Pá
l
l
Fix cla
n
g-
t
i
d
y warn
i
ngs in t
h
e OpenCL build
commit
|
commitdiff
|
tree
2019-08-23
S
z
i
l
á
rd Páll
Fix clang t
i
dy warni
n
gs
i
n CUDA build
commit
|
commitdiff
|
tree
2019-08-19
Szi
l
árd
P
áll
Bu
m
p clang-cuda pos
t
-submit
c
ompi
l
er/CUDA ve
r
sion
commit
|
commitdiff
|
tree
2019-08-19
Szil
á
rd
Páll
S
witch to ARM HPC tool
c
hain
v19
.
2 in post-submit
commit
|
commitdiff
|
tree
2019-08-19
Szilár
d
Páll
Wo
r
k aro
u
nd clang CUDA device cod
e
codegen
bug
commit
|
commitdiff
|
tree
2019-08-16
Szilárd Páll
Fi
x
s
i
m_
u
til
.
cpp cop
y
ri
g
ht
heade
r
commit
|
commitdiff
|
tree
2019-08-15
S
zilárd Páll
Fix OpenCL gather reduction
commit
|
commitdiff
|
tree
2019-08-12
Szilárd
P
áll
Fix hwloc f
i
nd package
na
m
ing and quietness issues
commit
|
commitdiff
|
tree
2019-07-31
Szilár
d
Pál
l
St
o
re
w
cycle poin
t
er in nonbonded_verlet_
t
commit
|
commitdiff
|
tree
2019-07-31
Szi
l
árd Pál
l
F
ix
e
s for F buf
f
er ops change
commit
|
commitdiff
|
tree
2019-07-31
Szilárd
P
á
l
l
Move cycle
coun
t
i
ng
into the GPU bonded module
commit
|
commitdiff
|
tree
2019-07-31
Szilárd Páll
Report wh
e
n development featur
e
flags are used
commit
|
commitdiff
|
tree
2019-07-31
Sz
i
lárd
P
áll
Move end o
f
step GPU task
l
aunches to a fun
c
ti
o
n
commit
|
commitdiff
|
tree
2019-07-25
Szilárd P
á
ll
O
nly
s
top the CUDA
profile
r
if there are devices
commit
|
commitdiff
|
tree
2019-07-22
Szilár
d
Páll
Conditionally pin GPU-r
e
lated gr
i
d data
commit
|
commitdiff
|
tree
2019-07-11
Szilárd
Páll
U
se Ho
s
t
Vect
o
r
for Grid/GridSet dat
a
ne
e
d
o
n-GPU
commit
|
commitdiff
|
tree
2019-07-08
S
z
ilárd Páll
E
liminat
e
a use of
double
preci
s
i
o
n in t
h
e
GPU bond
e
d
.
.
.
commit
|
commitdiff
|
tree
2019-07-04
Szi
l
árd P
á
ll
B
u
mp latest CUDA + gc
c
in the pre-submit matrix
commit
|
commitdiff
|
tree
2019-07-04
Szilár
d
P
á
ll
Fi
x
a -Wforma
t
-truncation wa
r
ning in tng
commit
|
commitdiff
|
tree
2019-07-01
Sz
i
l
árd
P
á
ll
Refactor tracking of GPU short-range work/skipping
commit
|
commitdiff
|
tree
2019-06-30
S
zilá
r
d Páll
C
rea
t
e
d
e
dicated subcoun
t
er for
nonbonded FEP
commit
|
commitdiff
|
tree
2019-06-28
Szilárd Páll
Sep
a
rate CPU NB kernel and buffer clearing subcounters
commit
|
commitdiff
|
tree
2019-06-27
Sz
i
lár
d
Pál
l
R
emove alr
e
ad
y
res
o
lved post
-
s
u
b
mi
t
ma
t
rix TO
D
O
commit
|
commitdiff
|
tree
2019-06-24
Szilárd Páll
Only use AVX512
i
n
own-FFTW
if
GROMACS also uses it
commit
|
commitdiff
|
tree
2019-06-19
Szilá
r
d Páll
Disable PME GPU on Ap
p
le
O
p
enCL
commit
|
commitdiff
|
tree
2019-05-29
Sz
i
lárd
P
áll
Temp
l
a
t
e x b
u
f
fer op
s
ca
l
l on w
h
e
t
h
er GPU is u
s
ed
commit
|
commitdiff
|
tree
2019-05-23
Szilárd Pá
l
l
Fix
m
ul
i
tple link refs
in
d
ev-manual
commit
|
commitdiff
|
tree
2019-05-20
S
z
ilárd Páll
Improve X buf
f
e
r o
p
s
kernel
commit
|
commitdiff
|
tree
2019-04-25
Szi
l
árd Páll
Fix
clang warni
n
g about NU
L
L use
commit
|
commitdiff
|
tree
2019-04-25
Szilárd
Páll
A
void u
s
ing At
o
m
Locality
:
:Count a
s
a val
i
d val
u
e
commit
|
commitdiff
|
tree
2019-04-24
S
z
ilárd Pá
l
l
Fix CUDA fallb
a
ck shmem g
a
ther
r
eduction
commit
|
commitdiff
|
tree
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