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Separate job script files for gmxapi package versions.
2020-11-11
Szilárd Páll
Fix gcc 9 "warning: ‘unus
e
d’ attribut
e
ignored"
commit
|
commitdiff
|
tree
2020-11-10
Szilárd Páll
GPU codep
a
th
cyc
l
e counting fixes
commit
|
commitdiff
|
tree
2020-11-09
S
zilárd Páll
Fix cy
c
le countin
g
in S
t
ateProp
a
g
a
torDataGpu
commit
|
commitdiff
|
tree
2020-11-03
Szilárd Páll
Add
m
issing wallcycl
e
_stop
commit
|
commitdiff
|
tree
2020-10-30
Sz
i
lárd Pál
l
Clang format
commit
|
commitdiff
|
tree
2020-10-30
Szilárd Páll
Add fvec doxyge
n
commit
|
commitdiff
|
tree
2020-10-30
Szi
l
árd
P
áll
Fix AMD OpenC
L
floa
t
3 array opt
i
mizat
i
on b
u
g
commit
|
commitdiff
|
tree
2020-10-27
Szilárd Pál
l
Fix clang-tidy v10 warn
i
g
n
s
i
n Op
e
nCL
k
ernels
commit
|
commitdiff
|
tree
2020-10-24
Szilárd
P
áll
Exclude CUDA 10
.
2 as
w
ell from C+
+
17 compil
a
ti
o
n
commit
|
commitdiff
|
tree
2020-10-22
Szilárd
P
á
ll
A
d
d missing G
P
U force reductio
n
cycle cou
n
ting
commit
|
commitdiff
|
tree
2020-10-21
Sz
i
lárd
Pá
l
l
Add
mis
s
ing cycle
counti
n
g
f
or GPU halo exch
a
nge
calls
commit
|
commitdiff
|
tree
2020-10-20
Szilárd Pá
l
l
Allow g
c
c-
9
on Power
9
commit
|
commitdiff
|
tree
2020-10-09
S
zilá
r
d
P
á
l
l
F
ix NBLIB C
M
a
ke e
r
ror message
commit
|
commitdiff
|
tree
2020-10-01
Szilár
d
P
áll
U
p
date md
r
u
n-performance
.
rst
commit
|
commitdiff
|
tree
2020-09-24
Szilá
r
d
P
ál
l
Im
p
rove Ope
n
C
L
l
og/error reporting
commit
|
commitdiff
|
tree
2020-09-03
Szilárd Pá
l
l
Mov
e
mixplaced rel
e
ase notes
e
n
try
commit
|
commitdiff
|
tree
2020-04-12
Szilá
r
d Páll
F
ix
clang
1
0 -Wim
p
licit-
i
nt-float-conv
e
rs
i
o
n warning
s
commit
|
commitdiff
|
tree
2020-03-19
Szil
á
rd P
á
ll
Fix D
L
B initial state repo
r
ting
commit
|
commitdiff
|
tree
2020-03-11
Szilárd
P
á
l
l
Reorganize dipole calculation i
n
do_f
o
r
ce
commit
|
commitdiff
|
tree
2020-02-26
Szilárd
P
áll
Avoid
m
drun te
r
minate due
to GPU sanity check e
r
rors
commit
|
commitdiff
|
tree
2020-02-26
Szilárd Páll
Docume
n
t N
V
IDIA Open
C
L
brok
e
n
o
n
V
ol
t
a and Tu
r
ing
commit
|
commitdiff
|
tree
2020-02-26
Sz
i
l
árd Páll
Remove ou
t
dated PME-GPU limitation in user gui
d
e
commit
|
commitdiff
|
tree
2020-02-25
Szilárd Páll
Im
p
rove
G
PU update tasks as
s
ignmen
t
cons
i
sten
c
y
commit
|
commitdiff
|
tree
2020-02-17
Szilárd Páll
Add s
i
mulation wor
k
loa
d
flag for dipole computation
commit
|
commitdiff
|
tree
2020-02-15
Szilárd
P
áll
F
i
x gpuudpat
e
a
nd
gpucomm
ma
t
ri
x
docs
commit
|
commitdiff
|
tree
2020-02-11
Szilárd Páll
F
i
x
in
c
orrect GPU update t
a
s
k
assignment fallback
commit
|
commitdiff
|
tree
2020-02-10
Sz
i
lá
r
d
Páll
A
v
oid
d
ev flags in triggering g
p
uupdate nightly matrix
commit
|
commitdiff
|
tree
2020-02-10
Szilárd Páll
Avoid (re)initializing
G
P
U u
p
date
without DD
commit
|
commitdiff
|
tree
2020-02-06
Szilárd Páll
Rem
o
v
e mu_
t
ot from
c
ompute_
g
lobals
(
)
commit
|
commitdiff
|
tree
2020-01-31
Szilárd Pál
l
Elim
i
nate the lega
c
yFlags m
a
nipulation in d
o
_forc
e
(
)
commit
|
commitdiff
|
tree
2020-01-31
S
z
ilárd
P
á
ll
R
emov
e
BufferOpsUseG
p
u enum
commit
|
commitdiff
|
tree
2020-01-29
S
z
i
l
árd Páll
Small improvement in OpenCL error handling
commit
|
commitdiff
|
tree
2020-01-24
Szilárd Páll
Add
t
a
rget for
offlin
e
PM
E
OpenCL compilat
i
on
commit
|
commitdiff
|
tree
2020-01-24
S
z
i
l
á
rd Páll
Fix deadlock in
P
P-PME balancing sta
r
tup delay
commit
|
commitdiff
|
tree
2020-01-19
S
zilárd P
á
ll
Te
m
plate X buffer ops o
n
setFillerCoo
r
ds
commit
|
commitdiff
|
tree
2020-01-16
Szilárd Páll
Fix PME run mode without PM
E
commit
|
commitdiff
|
tree
2020-01-10
Szilárd
Pá
l
l
Improve mdrun perfo
r
mance
u
ser gui
d
e
commit
|
commitdiff
|
tree
2019-12-20
S
zilárd Páll
Enable b
u
ffer ops when GMX_GPU_DD_COM
M
S i
s
set
commit
|
commitdiff
|
tree
2019-12-19
Szilárd Páll
PP-PME load bal
a
ncing imp
r
o
vements
commit
|
commitdiff
|
tree
2019-12-18
Szilárd
Páll
All
o
w x D2H
t
o
ove
r
lap with GP
U
force compute
commit
|
commitdiff
|
tree
2019-12-17
Szilárd Pá
l
l
Comment th
e
use of waitCoo
r
d
i
natesCopiedToDevice
commit
|
commitdiff
|
tree
2019-12-17
Szilár
d
Páll
Add
wall
c
ycle counting to
S
t
at
e
Pro
p
agatorDat
a
Gpu
commit
|
commitdiff
|
tree
2019-12-16
Sz
i
lá
r
d Páll
F
ix the GPU bonded stream wit
h
1 PP + 1 PME rank
commit
|
commitdiff
|
tree
2019-12-12
S
zi
l
árd
Pá
l
l
A
l
l
ow over
l
apping CPU force
H
2D wit
h
compute
commit
|
commitdiff
|
tree
2019-11-17
S
z
i
l
árd
P
áll
Tr
i
g
ger ocl_nbnxm_k
e
rnels target with clang-tidy
commit
|
commitdiff
|
tree
2019-11-17
Szilárd Páll
F
i
x clang-tidy 8 warnings in OpenCL nbnxm kernels
commit
|
commitdiff
|
tree
2019-11-03
Szilá
r
d
P
áll
I
mpro
v
e
S
imulationWorkload dox
y
gen
commit
|
commitdiff
|
tree
2019-11-01
Szilárd P
á
ll
Rena
m
e
r
e
ference checksum generating tar
g
et
commit
|
commitdiff
|
tree
2019-11-01
Szilárd Páll
U
s
e "-"
i
n che
c
k
s
um-relat
e
d version suf
f
i
x
commit
|
commitdiff
|
tree
2019-11-01
Szil
á
r
d Páll
Improve worklo
a
d
data
s
tructures' d
o
cs
commit
|
commitdiff
|
tree
2019-10-28
Szilárd Páll
E
xtend SimulationWorkload with CPU
flags
commit
|
commitdiff
|
tree
2019-10-21
Sz
i
l
á
rd
Pál
l
Remove
uns
u
ppor
t
ed co
n
figs from
t
he gpuupdate
m
atrix
commit
|
commitdiff
|
tree
2019-10-21
Szi
l
árd P
á
ll
Override GMX_GPU_DD_COMMS if
n
o
n
bon
d
eds are off
commit
|
commitdiff
|
tree
2019-10-18
S
zilárd Páll
Add strict assertions
o
n
x sync
h
r
onizer in PME
commit
|
commitdiff
|
tree
2019-10-18
Szilá
r
d P
á
ll
Fix genion clang-8 warning
commit
|
commitdiff
|
tree
2019-10-17
Szil
á
rd Páll
Fix clang-tid
y
w
arnings
i
n gpuhaloexchange_i
m
pl
.
cuh
commit
|
commitdiff
|
tree
2019-10-17
Szilárd Páll
Elimina
t
e
s
p
uriou
s
GPU->CPU copy
commit
|
commitdiff
|
tree
2019-10-17
Szilárd Páll
Disable GMX_GPU_P
M
E_PP_COM
M
S if
P
ME is not of
f
loaded
commit
|
commitdiff
|
tree
2019-10-16
Szilárd Pál
l
Fix initialization of fi
e
ld in P
M
E
d
a
t
a structure
commit
|
commitdiff
|
tree
2019-10-16
S
z
ilárd
Páll
Make the w
a
i
t on nonb
o
nded GPU results c
o
nditional
commit
|
commitdiff
|
tree
2019-10-15
Szilár
d
Pál
l
Trigger syn
c
h
r
onizer wh
e
n local forces are ready
commit
|
commitdiff
|
tree
2019-10-15
Szilárd Páll
Link
G
P
U
coordinate producer
a
nd consumer t
a
sks
commit
|
commitdiff
|
tree
2019-10-13
S
z
i
l
á
r
d
Pá
l
l
Enable StatePr
o
p
a
gator
G
pu
D
ata for fo
r
ce transfers
commit
|
commitdiff
|
tree
2019-10-13
Szilárd Páll
Mo
v
e
b
uff
e
r
o
ps / PME
F
re
d
uction
f
l
a
gs in
t
o
StepW
o
r
kl
o
ad
commit
|
commitdiff
|
tree
2019-10-10
S
z
ilárd Páll
Mig
r
ate cod
e
t
o using Simulat
i
o
nWorkload flags
commit
|
commitdiff
|
tree
2019-10-10
Sz
i
l
á
rd Páll
Remove incorrect GPU task
d
epend
e
n
c
y
commit
|
commitdiff
|
tree
2019-10-10
Szi
l
árd Páll
F
i
x conditions for
b
u
i
lding Sta
t
e
P
ropag
a
torDa
t
aGpu
commit
|
commitdiff
|
tree
2019-10-10
S
z
i
l
árd Páll
C
o
n
struct a s
t
r
uct wi
t
h
d
e
velopmen
t
feat
u
re flag
s
commit
|
commitdiff
|
tree
2019-10-10
Szilá
r
d
Páll
Pass
l
i
s
t
o
f EventSynchron
i
zers to
G
PU reduction
commit
|
commitdiff
|
tree
2019-10-10
Szi
l
árd
Páll
Add management for c
o
ordin
a
t
e
s copy
e
v
ents
i
nto Sta
t
e
P
r
o
p
a
ga
.
.
.
commit
|
commitdiff
|
tree
2019-10-09
Szilárd
P
á
l
l
Add GPU event
t
o mark
tha
t
coo
r
d
i
nate
u
pdate is done
commit
|
commitdiff
|
tree
2019-09-30
Szilárd Páll
Move PME GPU prog
r
am
b
u
i
ldi
n
g later
commit
|
commitdiff
|
tree
2019-09-30
Szilárd Páll
Make the wait on PM
E
GPU results conditio
n
al
commit
|
commitdiff
|
tree
2019-09-27
Szilárd Páll
S
w
itc
h
GP
U
upda
t
e
off by
default
commit
|
commitdiff
|
tree
2019-09-25
Szilárd Páll
M
e
rge remote-tracking
branch 'origin/rel
e
ase-
2
019'
commit
|
commitdiff
|
tree
2019-09-18
Szilárd Páll
Set up wo
r
kload data structures
commit
|
commitdiff
|
tree
2019-09-16
Szilárd Páll
Re
f
a
c
tor G
P
U
buf o
p
s-related launches
i
n do_for
c
e()
commit
|
commitdiff
|
tree
2019-09-16
Szilár
d
Páll
El
i
mina
t
e unnec
e
s
s
ary GPU stream dependency call
commit
|
commitdiff
|
tree
2019-09-13
Szilárd Páll
Fix GPU X buffer ops with emp
t
y do
m
ain
commit
|
commitdiff
|
tree
2019-09-12
S
z
i
l
á
rd Páll
Reorganize on-GPU PME force
red
u
ction flag handling
commit
|
commitdiff
|
tree
2019-09-11
Szilárd Páll
Fix gpucomm matrix
commit
|
commitdiff
|
tree
2019-09-10
Szilárd P
á
ll
Eliminate raw for
c
e fla
g
s
i
n do_force_lowlevel()
commit
|
commitdiff
|
tree
2019-09-10
S
z
ilárd Pá
l
l
Use thread
-
MPI i
n
the gpuc
o
mm m
a
trix
commit
|
commitdiff
|
tree
2019-09-09
Szilárd Páll
Asser
t
the
t
ypes of OpenCL kernels a
r
guments
commit
|
commitdiff
|
tree
2019-09-09
S
zilár
d
Páll
Pas
s
gm
x
::ForceFlags to CP
U
nbnxm dispa
t
ch
code
commit
|
commitdiff
|
tree
2019-09-09
Szilárd Páll
Pass the n
e
w gmx::Force
F
lags to the
n
b
n
xm modu
l
e
commit
|
commitdiff
|
tree
2019-09-06
Szilárd P
á
l
l
Add gpuupdate
and gp
u
comm O
n
Demand tokens
commit
|
commitdiff
|
tree
2019-09-04
S
z
ilárd Páll
Bu
m
p ARM HPC toolchain in post-submit
t
o v19
.
3
commit
|
commitdiff
|
tree
2019-09-04
Sz
i
lá
r
d
P
áll
Add
b
ack a cl
a
n
g-tidy exception
commit
|
commitdiff
|
tree
2019-09-04
Szilárd Páll
C
e
ntralize m
o
re MD/force shedu
l
e flag
s
commit
|
commitdiff
|
tree
2019-08-28
S
z
i
lárd P
á
l
l
Add cl
a
ng-tid
y
nightly tes
t
with SIMD + Ope
n
C
L
commit
|
commitdiff
|
tree
2019-08-28
Szilárd Pál
l
M
ove nonbonded GPU wa
i
t ti
m
ing into
t
he GPU module
commit
|
commitdiff
|
tree
2019-08-25
S
zi
l
árd P
á
ll
clang-tidy 8 fixe
s
for the GPU
h
ost code-p
a
th
commit
|
commitdiff
|
tree
2019-08-25
S
zilá
r
d Páll
F
u
rther
fixe
s
f
or clang-tidy c
l
ang
v
ers
i
o
n
8
commit
|
commitdiff
|
tree
2019-08-23
Szil
á
rd Páll
F
i
x
clang-
t
idy warnings in
the OpenCL
bu
i
ld
commit
|
commitdiff
|
tree
2019-08-23
S
zil
á
rd
P
áll
Fix cla
n
g ti
d
y warnings in CUDA build
commit
|
commitdiff
|
tree
2019-08-19
Szilá
r
d
P
á
l
l
Bump clan
g
-cuda pos
t
-submit compiler/CUDA ve
r
sion
commit
|
commitdiff
|
tree
2019-08-19
S
zilárd P
á
ll
Switch
t
o AR
M
HPC toolchain v19
.
2 in post-s
u
b
mit
commit
|
commitdiff
|
tree
2019-08-19
S
zilárd Páll
Work around clang CUDA devi
c
e code codegen
b
u
g
commit
|
commitdiff
|
tree
2019-08-16
S
z
ilár
d
Páll
Fix sim_util
.
cpp co
p
yright h
e
ade
r
commit
|
commitdiff
|
tree
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