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Make sure images have /usr/bin/python
2020-05-20
M
.
Eric I
r
r
gang
Make sure im
a
ges have /us
r
/bin
/
python
commit
|
commitdiff
|
tree
2020-05-19
Berk He
s
s
R
efa
c
tor
print_missin
g
_interaction
s
()
commit
|
commitdiff
|
tree
2020-05-19
P
a
u
l Bauer
R
emov
e
unnecessary includes of arrayref
.
h
commit
|
commitdiff
|
tree
2020-05-11
Arte
m
Zhmurov
Remove the duplicating note from the rele
a
se notes
commit
|
commitdiff
|
tree
2020-04-29
Arte
m
Zhmurov
Fix
t
h
e
number of st
e
p
s
chec
k
wh
e
n checkp
o
int is loaded
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraham
F
i
xed
seve
r
a
l clang-tidy issues
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmurov
Ne
w
cool
quote
commit
|
commitdiff
|
tree
2020-04-01
Mark Abraham
F
ix m
i
nor bug with
tool
s
time-un
i
t convers
i
on
s
commit
|
commitdiff
|
tree
2020-03-25
Artem Zhmu
r
o
v
Make use of the DeviceStre
a
mMan
a
g
e
r
commit
|
commitdiff
|
tree
2020-03-20
Artem
Z
hmurov
Add OpenCL error r
e
po
r
tin
g
to GPU region timer
commit
|
commitdiff
|
tree
2020-03-19
Szil
á
rd Páll
Fix
D
LB initi
a
l state reporting
commit
|
commitdiff
|
tree
2020-03-18
Mark Abraham
F
ix
unused variable
i
n
PME
Open
C
L
kernel
commit
|
commitdiff
|
tree
2020-03-18
Artem Z
h
muro
v
M
ake some doxygen
errors more clear
commit
|
commitdiff
|
tree
2020-03-13
Mar
k
Abrah
a
m
Requ
i
re
p
added atom data for
P
M
E GPU
commit
|
commitdiff
|
tree
2020-03-11
Szilárd Páll
R
eo
r
gan
i
z
e dipole cal
c
u
lati
o
n i
n
do_force
commit
|
commitdiff
|
tree
2020-03-11
Artem Zhmur
o
v
Fix the
post
-
submit
fa
i
lures
commit
|
commitdiff
|
tree
2020-03-11
Chri
s
tian Blau
Amend
o
pt
i
o
n
al
documentati
o
n
commit
|
commitdiff
|
tree
2020-03-09
Mark
A
braham
Consol
i
d
a
te PME
GPU spline infrastructure
commit
|
commitdiff
|
tree
2020-03-07
Paul Bauer
Add
c
lang-tidy
script
commit
|
commitdiff
|
tree
2020-03-05
B
e
rk Hess
Add
I
nt
e
ractionDe
f
inition
s
commit
|
commitdiff
|
tree
2020-03-04
Magnus Lun
d
b
org
Separ
a
te
A
WH parameter
reading and c
h
ecking
commit
|
commitdiff
|
tree
2020-03-03
Artem
Z
hmuro
v
M
o
ve
t
h
e PmePPCommGp
u
initialization
from forcerec
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
P
a
ul
B
auer
A
dd Cuda
b
uild to g
i
tlab CI
commit
|
commitdiff
|
tree
2020-02-25
Ar
t
em Zhmurov
Fix the RVec
t
o float3
c
onve
r
sion
t
est
commit
|
commitdiff
|
tree
2020-02-22
David van der Spoel
Fixed
b
u
g in gmx disre due
t
o
i
n
consistency in in
p
u
t
.
commit
|
commitdiff
|
tree
2020-02-22
Artem Z
h
mur
o
v
Add missi
n
g header and
d
isa
b
le
failing test
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmurov
Do
not call PME G
P
U bu
i
ld
e
r in CPU code p
a
ths
commit
|
commitdiff
|
tree
2020-02-20
Artem
Z
hmurov
U
s
e GROMAC
S
w
r
appe
r
s for EXPE
C
T
_THROW/NO
_
TH
R
OW i
n
PME
.
.
.
commit
|
commitdiff
|
tree
2020-02-17
Szilárd Páll
Add
sim
u
lation w
o
r
k
l
o
ad f
l
ag for
d
ipo
l
e computatio
n
commit
|
commitdiff
|
tree
2020-02-15
Szilárd
Páll
Fix
gpu
u
dpa
t
e and gpucom
m
matr
i
x doc
s
commit
|
commitdiff
|
tree
2020-02-15
B
e
rk Hess
R
e
move 1 pulse DD req
u
est
commit
|
commitdiff
|
tree
2020-02-15
Alan Gray
Mu
l
tiple p
u
l
ses f
o
r
GPU Halo Exchange
commit
|
commitdiff
|
tree
2020-02-11
Artem Zhmurov
Clean up trivial function and duplicating
m
acroses
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Arte
m
Zhmurov
F
i
x the nightly fail
u
r
e
commit
|
commitdiff
|
tree
2020-02-08
Artem Zhmurov
Temporary d
i
sable RVec->float3
conversio
n
test to fix
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
A
r
tem Zhmurov
Move
Devi
c
eInfo int
o
GP
U
trait
s
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmurov
Make
OpenCL
Devi
c
eVendor into enum clas
s
and move to
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
Art
e
m Z
h
murov
Move non-bonded initialization o
u
t of the forcerec
commit
|
commitdiff
|
tree
2020-02-05
Pascal Merz
Tes
t
PaddedVector to Arr
a
yRef conversion
commit
|
commitdiff
|
tree
2020-02-05
Ar
t
em
Z
h
murov
Fix typo in
and remove
a
couple of duplic
a
tes from
.
.
.
commit
|
commitdiff
|
tree
2020-02-01
Artem Zhmurov
Co
u
ple cool
quotes
commit
|
commitdiff
|
tree
2020-02-01
Artem Zh
m
urov
Merge "Merge b
r
anc
h
o
rigin/
r
elease-
2
0
20 into master"
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmuro
v
Reorg
a
n
i
ze GPU stuff ini
t
ialization in PM
E
-only ranks
commit
|
commitdiff
|
tree
2020-01-29
A
rtem Zhmurov
Rename U
p
d
a
teConstraintsCuda
to Upda
t
eConstraints
G
pu
commit
|
commitdiff
|
tree
2020-01-24
Pa
u
l Bauer
Add cool
q
u
o
tes
commit
|
commitdiff
|
tree
2020-01-24
S
zil
á
rd Páll
Fix deadlock in PP-PME balancing startup
de
l
a
y
commit
|
commitdiff
|
tree
2020-01-22
Berk Hes
s
Cla
r
if
y
COMM/posres
g
r
ompp note
commit
|
commitdiff
|
tree
2020-01-19
S
z
ilárd P
á
ll
Template X buffer ops on
s
e
t
FillerCoords
commit
|
commitdiff
|
tree
2020-01-09
Ar
t
em Zhmurov
Change signature of the setPbc(
.
.
.
) method in update
.
.
.
commit
|
commitdiff
|
tree
2020-01-09
Art
e
m Zhmu
r
ov
Make PBC type
enumeratio
n
i
n
t
o PbcType en
u
m
c
l
ass
commit
|
commitdiff
|
tree
2020-01-09
Alan Gray
Fix me
m
or
y
address bug in GPU PME coordina
t
e
address
.
.
.
commit
|
commitdiff
|
tree
2019-12-30
Mar
k
Abraham
Remove use of tuple
i
n L
I
NCS cod
e
for GPU
i
mplementation
commit
|
commitdiff
|
tree
2019-12-20
Pa
u
l Ba
u
er
Fix w
r
ong
h
eader in
r
elease not
e
s
commit
|
commitdiff
|
tree
2019-12-18
Alan Gray
Fi
x
c
o
nditi
o
n
a
l
on assert
i
on for combining GPU U
p
date
.
.
.
commit
|
commitdiff
|
tree
2019-12-17
B
e
rk Hess
A
d
d note for COM remov
a
l with
p
osition restra
i
nts
commit
|
commitdiff
|
tree
2019-12-17
Artem Zhmurov
Clean-up buffer-ops CUDA kernels
commit
|
commitdiff
|
tree
2019-12-17
Sz
i
lárd
Pál
l
Comment the
use of waitC
o
ordinatesCopiedTo
D
evi
c
e
commit
|
commitdiff
|
tree
2019-12-17
P
a
ul Bauer
S
e
t correct dependency for doc build on gmxapi
commit
|
commitdiff
|
tree
2019-12-17
Paul
B
a
u
e
r
Fix
c
ompiler warnin
g
about extra ;
commit
|
commitdiff
|
tree
2019-12-17
Szilárd Páll
Add wallcycl
e
counting t
o
StatePropagator
D
a
taGpu
commit
|
commitdiff
|
tree
2019-12-12
Paul Bauer
Merge branch 'origin/re
l
ease-2020' into master
commit
|
commitdiff
|
tree
2019-12-11
A
r
t
em Z
h
mur
o
v
En
a
ble most of
the pu
l
li
n
g flav
o
rs with GPU
update
commit
|
commitdiff
|
tree
2019-12-10
A
rtem
Zhmu
r
o
v
Avo
i
d unne
c
e
s
sary rei
n
terpret_ca
s
t
of c
o
ord
i
nates
b
uffer
commit
|
commitdiff
|
tree
2019-12-10
Artem
Z
h
mur
o
v
Set
G
P
U
u
pdate to
f
alse
i
n case of a rerun
commit
|
commitdiff
|
tree
2019-11-29
Art
e
m Zh
m
urov
M
ake Leap-
F
rog CUDA kernel selection safer
commit
|
commitdiff
|
tree
2019-11-28
Artem
Z
hmurov
Fix pre
s
sure coupling with GPU update
commit
|
commitdiff
|
tree
2019-11-27
Ar
t
em Zhmurov
Com
b
ine
t
wo boolea
n
s i
n
md
l
o
o
p
commit
|
commitdiff
|
tree
2019-11-27
Mark Abr
a
ham
Disable GPU PME-PP communication wi
t
h mdrun
-pmefft cp
u
commit
|
commitdiff
|
tree
2019-11-26
Alan
G
ray
B
ug f
i
x fo
r
nonlocal D2H
c
oo
r
dinate
transfer
s
yn
c
hronization
commit
|
commitdiff
|
tree
2019-11-23
Art
e
m Zhmu
r
ov
New cool quote
commit
|
commitdiff
|
tree
2019-11-20
Alan
G
ra
y
Move
p
m
ePpCo
m
mGpu res
e
t outside do_
m
d
commit
|
commitdiff
|
tree
2019-11-19
Mark Abraham
U
p
dated
rele
a
se notes f
o
r CODATA up
d
ate
commit
|
commitdiff
|
tree
2019-11-19
Artem
Zhmur
o
v
Fix icc-19 warning i
n
n
ight
l
y
m
atrix
commit
|
commitdiff
|
tree
2019-11-15
Artem Zh
m
urov
Removin
g
code duplica
t
ions in Stat
e
Propagat
o
rData
G
pu
commit
|
commitdiff
|
tree
2019-11-13
Paul Bau
e
r
Add build to
ru
n
clang-form
a
t update on Jen
k
i
ns
commit
|
commitdiff
|
tree
2019-11-03
S
zilárd Páll
Improve Si
m
ulat
i
onWorkload do
x
ygen
commit
|
commitdiff
|
tree
2019-10-30
Berk Hess
Fix wal
l
s
with
GPU update
commit
|
commitdiff
|
tree
2019-10-29
Be
r
k He
s
s
Disable pressure coupli
n
g
w
ith GP
U
update
commit
|
commitdiff
|
tree
2019-10-28
Szilárd Páll
Exte
n
d
S
im
u
lationWorkload
with CPU fl
a
gs
commit
|
commitdiff
|
tree
2019-10-21
Szilárd
Pá
l
l
O
v
erride GMX
_
GPU_DD_COMMS
if no
n
bondeds are
o
f
f
commit
|
commitdiff
|
tree
2019-10-18
Artem Zhmurov
Remove excessive H2D and
D2H coordinate
s
copies when
.
.
.
commit
|
commitdiff
|
tree
2019-10-17
Szilárd
Páll
Disable GMX_GPU_PME_PP_COMMS if PME is
not
offloaded
commit
|
commitdiff
|
tree
2019-10-16
Szilárd Páll
Fix initialization of field
in P
M
E data st
r
uc
t
u
r
e
commit
|
commitdiff
|
tree
2019-10-16
A
r
t
e
m Zh
m
uro
v
Link GPU forc
e
prod
u
c
er and consumer tasks
commit
|
commitdiff
|
tree
2019-10-15
Alan Gray
PME/PP GPU Pi
m
pl C
l
ass
and GPU->CPU Communication for
.
.
.
commit
|
commitdiff
|
tree
2019-10-15
Szilárd Páll
Link
G
PU coordinate producer and c
o
nsumer tasks
commit
|
commitdiff
|
tree
2019-10-14
Artem
Z
hmurov
Ad
d
separate
c
onstr
u
ct
o
r to State
P
ropagatorD
a
taGpu
.
.
.
commit
|
commitdiff
|
tree
2019-10-13
Szilárd Páll
Ena
b
le S
t
atePropagatorGpuData for force
trans
f
er
s
commit
|
commitdiff
|
tree
2019-10-13
Szilárd Pá
l
l
Move buffer ops
/
PME F reduction flag
s
i
nto
S
t
epWorkload
commit
|
commitdiff
|
tree
2019-10-12
Artem Zhmu
r
ov
Cen
t
raliz
e
managemen
t
of forces ready on GPU event
commit
|
commitdiff
|
tree
2019-10-12
A
r
t
em Zhmur
o
v
Cha
n
ge
c
opy
mo
d
e
to Async in PME
only rank
commit
|
commitdiff
|
tree
2019-10-11
Artem Zhmu
r
ov
Wrong locality was use
d
w
hen ignor
i
ng the PME
f
orc
e
.
.
.
commit
|
commitdiff
|
tree
2019-10-10
S
z
ilár
d
Páll
Mig
r
ate cod
e
t
o
using Simulation
W
orklo
a
d
flags
commit
|
commitdiff
|
tree
2019-10-10
Szilárd Páll
Remove incorre
c
t
GPU task
depen
d
ency
commit
|
commitdiff
|
tree
2019-10-10
S
zilárd Páll
Pass li
s
t
o
f
E
v
entSynchronizers
t
o GPU reducti
o
n
commit
|
commitdiff
|
tree
2019-10-10
Paul Bauer
B
a
sic p
o
pulati
o
n of simul
a
tion wo
r
kloa
d
commit
|
commitdiff
|
tree
2019-10-10
Arte
m
Zhmurov
Add management for
ve
l
o
c
i
tie
s
and fo
r
ces copy events
.
.
.
commit
|
commitdiff
|
tree
2019-10-10
Szilárd Pál
l
Add management f
o
r coordinates copy eve
n
ts int
o
S
ta
t
ePr
o
pag
a
.
.
.
commit
|
commitdiff
|
tree
2019-10-07
Artem Zhmurov
Pass th
e
GPU streams to State
P
r
op
a
gat
o
rDataGp
u
co
n
structo
r
commit
|
commitdiff
|
tree
2019-10-07
Mark Abraham
Extend GPU trait
s
class
commit
|
commitdiff
|
tree
next