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GROMACS 2021 first beta release
2020-10-09
Szilárd Páll
F
ix NBLIB
CMake error
m
e
ssage
commit
|
commitdiff
|
tree
2020-10-01
Szi
l
árd
P
áll
Update md
r
un-pe
r
formance
.
rst
commit
|
commitdiff
|
tree
2020-09-24
S
zilárd
Páll
I
m
p
rove Open
C
L
log/
e
rror re
p
or
t
ing
commit
|
commitdiff
|
tree
2020-09-03
Sz
i
lárd Páll
M
o
ve mixplaced release note
s
entry
commit
|
commitdiff
|
tree
2020-04-12
S
zil
á
rd P
á
ll
Fix clang 10 -Wi
m
pli
c
it-i
n
t-
f
l
oa
t
-conversion warning
s
commit
|
commitdiff
|
tree
2020-03-19
Sz
i
lárd Pá
l
l
Fix DLB init
i
al state re
p
orting
commit
|
commitdiff
|
tree
2020-03-11
S
zilárd
Pá
l
l
Reorganize
d
ipole
c
alculation i
n
do_force
commit
|
commitdiff
|
tree
2020-02-26
Szilárd P
á
ll
Avoid mdrun termin
a
te
d
ue
t
o GPU sanity c
h
eck errors
commit
|
commitdiff
|
tree
2020-02-26
Szilárd Pál
l
Docu
m
en
t
N
VI
D
I
A
OpenCL broken on Volta and Turing
commit
|
commitdiff
|
tree
2020-02-26
Szil
á
rd Páll
R
e
mo
v
e outdat
e
d
P
M
E-GPU l
i
mitation in user guide
commit
|
commitdiff
|
tree
2020-02-25
Szilárd Páll
Improve GPU upda
t
e tasks
assig
n
ment
consi
s
tency
commit
|
commitdiff
|
tree
2020-02-17
Szilárd Páll
Add simula
t
io
n
workload flag for dipole computat
i
on
commit
|
commitdiff
|
tree
2020-02-15
Szilárd Páll
Fix gpuudpate and gpuc
o
mm
m
atrix docs
commit
|
commitdiff
|
tree
2020-02-11
Szilárd
Pá
l
l
Fix incorr
e
ct GPU
u
pd
a
t
e task
a
ssignment
fallback
commit
|
commitdiff
|
tree
2020-02-10
Szilárd
P
áll
A
void dev flags in triggering gpuupdate nightl
y
matrix
commit
|
commitdiff
|
tree
2020-02-10
Szilá
r
d Pá
l
l
Avo
i
d (
r
e)initializing
G
P
U update without DD
commit
|
commitdiff
|
tree
2020-02-06
Szilárd Páll
Remove mu_
t
ot from compute_globals()
commit
|
commitdiff
|
tree
2020-01-31
Szilárd Páll
E
l
iminate
t
he
leg
a
cyFlags m
a
n
ipulation in do
_
force()
commit
|
commitdiff
|
tree
2020-01-31
Szilárd
P
áll
Re
m
ove Bu
f
fer
O
psUseG
p
u enum
commit
|
commitdiff
|
tree
2020-01-29
Szilárd Pál
l
Small impro
v
e
m
ent i
n
OpenC
L
err
o
r ha
n
dling
commit
|
commitdiff
|
tree
2020-01-24
Szil
á
rd Páll
Add target for offline PME O
p
enCL compilation
commit
|
commitdiff
|
tree
2020-01-24
Szilárd Páll
F
ix dead
l
oc
k
in PP-P
M
E
b
alancing st
a
r
t
up delay
commit
|
commitdiff
|
tree
2020-01-19
S
z
i
l
árd Páll
Tem
p
late X buffer ops on
setFillerCoords
commit
|
commitdiff
|
tree
2020-01-16
Szilárd Páll
Fix
PME run mode without
P
M
E
commit
|
commitdiff
|
tree
2020-01-10
Szilárd P
á
ll
I
m
p
rove mdrun performance
user guide
commit
|
commitdiff
|
tree
2019-12-20
S
z
ilárd P
á
ll
Ena
b
l
e
buff
e
r ops whe
n
GMX_GP
U
_
DD_CO
M
MS is set
commit
|
commitdiff
|
tree
2019-12-19
Szilárd
P
áll
PP-
P
ME load b
a
lancing improve
m
ents
commit
|
commitdiff
|
tree
2019-12-18
Szilárd
Páll
Allow
x
D2H to overlap
w
ith
GPU
force
compute
commit
|
commitdiff
|
tree
2019-12-17
Szilá
r
d Pál
l
Comme
n
t
the use of waitCoordinatesCopiedToDevice
commit
|
commitdiff
|
tree
2019-12-17
Szilá
r
d Pá
l
l
Add wallcycl
e
counting
t
o StateProp
a
gator
D
ataGp
u
commit
|
commitdiff
|
tree
2019-12-16
Szilárd Pá
l
l
Fix the GPU b
o
nded strea
m
wit
h
1
PP + 1 PME rank
commit
|
commitdiff
|
tree
2019-12-12
Szil
á
rd Pá
l
l
Allow ov
e
rlapping CPU force
H
2D with co
m
p
u
t
e
commit
|
commitdiff
|
tree
2019-11-17
Szilárd Pál
l
Trigger ocl_nbnxm_ker
n
els target
wi
t
h clang-tidy
commit
|
commitdiff
|
tree
2019-11-17
S
z
i
lárd Páll
Fix c
l
an
g
-
t
idy 8
warnings in Open
C
L nbnxm
k
ernels
commit
|
commitdiff
|
tree
2019-11-03
Szil
á
rd Pál
l
Im
p
rove Simula
t
ion
W
o
r
kl
o
a
d
d
o
xygen
commit
|
commitdiff
|
tree
2019-11-01
Szilárd
Pál
l
Re
n
ame r
e
fe
r
ence che
c
k
s
um generating targe
t
commit
|
commitdiff
|
tree
2019-11-01
Sz
i
lárd Páll
Use
"-"
in ch
e
cksum-re
l
ated versi
o
n suffix
commit
|
commitdiff
|
tree
2019-11-01
Szi
l
árd
P
ál
l
Improve wo
r
kload data structures' docs
commit
|
commitdiff
|
tree
2019-10-28
Szilárd Páll
Extend SimulationWor
k
load wi
t
h
CP
U
flags
commit
|
commitdiff
|
tree
2019-10-21
S
zilárd Páll
Re
m
ove u
n
suppo
r
ted configs from the gpuupdat
e
ma
t
rix
commit
|
commitdiff
|
tree
2019-10-21
Szilárd P
á
ll
Override
G
M
X_GPU_D
D
_COMMS if n
o
nbondeds are off
commit
|
commitdiff
|
tree
2019-10-18
Szilárd Páll
A
d
d
strict
asser
t
i
ons on x
synch
r
onizer in
PME
commit
|
commitdiff
|
tree
2019-10-18
Szilárd
P
ál
l
Fix ge
n
ion clang-8 warning
commit
|
commitdiff
|
tree
2019-10-17
Szilárd Páll
Fix clang
-
t
i
d
y wa
r
nings in gpuhaloexc
h
a
n
ge
_
i
mpl
.
cuh
commit
|
commitdiff
|
tree
2019-10-17
S
z
ilárd Páll
Eliminate spurious
G
PU->CP
U
copy
commit
|
commitdiff
|
tree
2019-10-17
S
zilárd Páll
D
is
a
b
le
G
MX_GPU_PME_
P
P_COMMS if PME is not offloaded
commit
|
commitdiff
|
tree
2019-10-16
Szilárd Páll
F
i
x in
i
tialization of fiel
d
in PME data structure
commit
|
commitdiff
|
tree
2019-10-16
S
z
i
l
árd
P
áll
Make the wait
on
n
onb
o
nd
e
d G
P
U res
u
l
t
s conditional
commit
|
commitdiff
|
tree
2019-10-15
Szilárd Páll
Trigge
r
s
ynchroni
z
er when
l
o
c
a
l
for
c
es are ready
commit
|
commitdiff
|
tree
2019-10-15
Szi
l
árd Páll
L
i
n
k GPU c
o
ordinate produ
c
er a
n
d
consumer tasks
commit
|
commitdiff
|
tree
2019-10-13
Sz
i
lárd Páll
Enable StatePropagatorGpuData for for
c
e transfers
commit
|
commitdiff
|
tree
2019-10-13
Szilárd
Páll
Move buf
f
er
ops /
P
ME F reduction
f
l
a
gs into
S
tep
W
orkload
commit
|
commitdiff
|
tree
2019-10-10
Szilá
r
d Páll
Migrate
c
ode to using SimulationWorkload
flags
commit
|
commitdiff
|
tree
2019-10-10
Szilár
d
Pál
l
Remo
v
e
incor
r
ec
t
GPU task depe
n
dency
commit
|
commitdiff
|
tree
2019-10-10
Szilár
d
Páll
Fix conditions for
building StatePropa
g
atorDataG
p
u
commit
|
commitdiff
|
tree
2019-10-10
Szilárd Páll
C
ons
t
ruct a
stru
c
t with devel
o
pment feature flags
commit
|
commitdiff
|
tree
2019-10-10
Szilárd
P
áll
P
a
ss
l
is
t
of EventSynch
r
onizers to GPU
reduction
commit
|
commitdiff
|
tree
2019-10-10
Szilárd P
á
ll
A
dd manage
m
ent for coordinates copy events int
o
St
a
tePro
p
aga
.
.
.
commit
|
commitdiff
|
tree
2019-10-09
S
z
ilárd Pá
l
l
A
dd GPU event
to mark that coordinate update is
done
commit
|
commitdiff
|
tree
2019-09-30
Szilárd Páll
Move PME GPU p
r
og
r
am building
l
a
t
er
commit
|
commitdiff
|
tree
2019-09-30
Szilárd Páll
Make the wait on PM
E
GPU re
s
ults condit
i
onal
commit
|
commitdiff
|
tree
2019-09-27
Szilárd Pál
l
Switch GPU upd
a
t
e off
b
y
default
commit
|
commitdiff
|
tree
2019-09-25
Sz
i
l
á
rd
Páll
Merge remote-tra
c
king br
a
nch 'ori
g
in/r
e
lease-201
9
'
commit
|
commitdiff
|
tree
2019-09-18
Szilárd P
á
ll
S
e
t
u
p
workload da
t
a
s
t
r
uc
t
ures
commit
|
commitdiff
|
tree
2019-09-16
Szilá
r
d P
á
l
l
R
e
f
actor GPU
buf ops-re
l
ated launches in d
o
_f
o
rce()
commit
|
commitdiff
|
tree
2019-09-16
Szi
l
árd Páll
Elimi
n
at
e
unne
c
e
ssary G
P
U
s
t
ream depende
n
cy call
commit
|
commitdiff
|
tree
2019-09-13
Szilá
r
d Páll
Fix GPU X buffer ops with
empty do
m
ain
commit
|
commitdiff
|
tree
2019-09-12
Szilárd Páll
Reorganize on-
G
PU PME force reducti
o
n flag han
d
l
i
ng
commit
|
commitdiff
|
tree
2019-09-11
Szilárd Páll
F
ix
gpucomm m
a
trix
commit
|
commitdiff
|
tree
2019-09-10
Szilár
d
Páll
Eliminate raw force
flags in do
_
force_lowlevel()
commit
|
commitdiff
|
tree
2019-09-10
Szilár
d
Pá
l
l
Use
t
hread-MPI
i
n the gp
u
comm matri
x
commit
|
commitdiff
|
tree
2019-09-09
S
z
ilárd P
á
l
l
Ass
e
rt the t
y
p
e
s
of Open
C
L ker
n
e
l
s argume
n
t
s
commit
|
commitdiff
|
tree
2019-09-09
Szilár
d
Pál
l
Pass gmx::Fo
r
ceFlags to CP
U
nbn
x
m dispatch code
commit
|
commitdiff
|
tree
2019-09-09
Szi
l
árd Páll
Pass the
new gmx::ForceFlags to the nbnxm m
o
dule
commit
|
commitdiff
|
tree
2019-09-06
Szilárd
P
áll
Add g
p
uupdate and gpucomm
O
n
D
eman
d
t
ok
e
ns
commit
|
commitdiff
|
tree
2019-09-04
Szilárd
P
áll
Bump ARM HP
C
toolchain in post-submit to v19
.
3
commit
|
commitdiff
|
tree
2019-09-04
Szil
á
rd Páll
Add bac
k
a
clang-tidy e
x
ception
commit
|
commitdiff
|
tree
2019-09-04
Szilár
d
Páll
Centralize more MD/force shedule flags
commit
|
commitdiff
|
tree
2019-08-28
Szilárd
P
á
ll
A
dd clang-
t
idy night
l
y te
s
t wi
t
h
SIMD +
OpenCL
commit
|
commitdiff
|
tree
2019-08-28
Szilárd Páll
Move non
b
onded GPU wait
t
iming into the GPU mod
u
le
commit
|
commitdiff
|
tree
2019-08-25
Szilárd Páll
clang-tidy 8
f
i
xes for the GPU host code-
p
ath
commit
|
commitdiff
|
tree
2019-08-25
Szilárd
Páll
Furthe
r
fixes
for clang-tidy cl
a
ng v
e
rsion 8
commit
|
commitdiff
|
tree
2019-08-23
Szilárd Pá
l
l
F
ix clang-t
i
d
y warni
n
g
s
in the OpenCL build
commit
|
commitdiff
|
tree
2019-08-23
Szilárd Páll
Fix
clang t
i
dy w
a
rnings in CUDA build
commit
|
commitdiff
|
tree
2019-08-19
Szilárd P
á
ll
Bump clang-cuda post-submi
t
c
ompiler/CUDA version
commit
|
commitdiff
|
tree
2019-08-19
S
z
i
l
á
rd Páll
S
w
itch to ARM HPC t
o
o
l
c
h
a
i
n
v19
.
2 in post-
s
ub
m
it
commit
|
commitdiff
|
tree
2019-08-19
Szilárd
P
áll
Work around clan
g
CUDA d
e
v
i
ce
c
o
d
e cod
e
gen bug
commit
|
commitdiff
|
tree
2019-08-16
Szilárd
P
á
ll
F
i
x
sim_
u
ti
l
.
c
p
p copyright header
commit
|
commitdiff
|
tree
2019-08-15
Szilárd Páll
Fix OpenCL gather reduction
commit
|
commitdiff
|
tree
2019-08-12
Szil
á
rd Pá
l
l
Fi
x
hwloc find
package na
m
ing and quietness issu
e
s
commit
|
commitdiff
|
tree
2019-07-31
Szil
á
rd Páll
Store wcycle poin
t
er
i
n nonbonded
_
verlet_t
commit
|
commitdiff
|
tree
2019-07-31
Szilárd P
á
ll
Fixes f
o
r F buffer ops
c
hang
e
commit
|
commitdiff
|
tree
2019-07-31
Szilár
d
Páll
Move cyc
l
e countin
g
into t
h
e GPU
bonded module
commit
|
commitdiff
|
tree
2019-07-31
Szilár
d
Páll
Report
w
he
n
developmen
t
fea
t
ure flags ar
e
used
commit
|
commitdiff
|
tree
2019-07-31
Szilá
r
d
Páll
Move end
o
f
ste
p
GPU task lau
n
ches to
a functi
o
n
commit
|
commitdiff
|
tree
2019-07-25
Szilár
d
P
á
ll
O
n
l
y s
t
op the C
U
DA profil
e
r if there
a
r
e devices
commit
|
commitdiff
|
tree
2019-07-22
S
z
ilárd Páll
Co
n
ditiona
l
ly pi
n
GPU-re
l
ated gri
d
data
commit
|
commitdiff
|
tree
2019-07-11
Szi
l
á
r
d Páll
Use
HostVector for Grid/GridSet data need o
n
-GPU
commit
|
commitdiff
|
tree
2019-07-08
Szilárd Páll
E
l
iminate
a use of double
precision i
n
t
h
e
GP
U
bonded
.
.
.
commit
|
commitdiff
|
tree
2019-07-04
Szilárd Páll
Bu
m
p latest C
U
DA
+ gcc in th
e
pre-s
u
bmit matrix
commit
|
commitdiff
|
tree
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