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Add missing header and disable failing test
2020-02-22
A
r
t
em
Zhmurov
Add missing
h
eader and disab
l
e faili
n
g
test
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmurov
D
o
not c
a
ll PME GPU b
u
ilder
i
n CPU
c
o
d
e
p
aths
commit
|
commitdiff
|
tree
2020-02-20
Artem
Z
hmuro
v
Use GRO
M
ACS
wrappers for EX
P
EC
T
_THR
O
W/NO_THROW in
P
ME
.
.
.
commit
|
commitdiff
|
tree
2020-02-17
Szilárd Páll
A
d
d
s
i
mu
l
a
tion
w
o
r
k
load flag fo
r
dipol
e
computation
commit
|
commitdiff
|
tree
2020-02-15
Be
r
k
Hess
Remove 1 pulse DD reques
t
commit
|
commitdiff
|
tree
2020-02-15
Alan Gray
M
u
ltiple pulses f
o
r GPU
H
alo Exc
h
ange
commit
|
commitdiff
|
tree
2020-02-11
Ar
t
em Zhmurov
C
l
e
an up
trivial fu
n
ction and duplicating macrose
s
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Artem Zhmurov
Fix the nightly fa
i
lure
commit
|
commitdiff
|
tree
2020-02-08
Artem
Zhmurov
T
e
mporary di
s
able
R
Vec->float3 co
n
ver
s
ion test to
f
ix
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
Artem Zhmurov
M
o
ve DeviceInfo i
n
t
o GPU traits
commit
|
commitdiff
|
tree
2020-02-05
Artem
Zhmu
r
ov
M
a
ke Op
e
nCL Devi
c
eVend
o
r into enum
c
las
s
and
m
ove to
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmurov
M
ove
n
on
-
b
o
nded initialization
o
ut of the fo
r
cerec
commit
|
commitdiff
|
tree
2020-02-05
Pascal Merz
Test
Pad
d
edVect
o
r to ArrayRe
f
conv
e
rsion
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmurov
Fix typo
i
n a
n
d r
e
m
o
ve
a cou
p
le
o
f duplicat
e
s from
.
.
.
commit
|
commitdiff
|
tree
2020-02-01
Artem Zhmurov
C
ouple cool quotes
commit
|
commitdiff
|
tree
2020-02-01
Artem Zhmurov
Merge "Merg
e
br
a
nch origin/release-2020
into ma
s
ter"
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
R
e
organize GPU
s
t
uff init
i
alization in
P
M
E-only ra
n
k
s
commit
|
commitdiff
|
tree
2020-01-29
Art
e
m Zhmurov
R
ename UpdateConstra
i
n
t
s
Cuda to UpdateConstra
i
n
tsGpu
commit
|
commitdiff
|
tree
2020-01-24
Paul
B
auer
Ad
d
co
o
l
quotes
commit
|
commitdiff
|
tree
2020-01-24
Szilárd Páll
Fix
d
ea
d
lock in PP-PME balancin
g
st
a
rtup
d
elay
commit
|
commitdiff
|
tree
2020-01-22
Berk Hess
Cla
r
ify COMM/posres grompp note
commit
|
commitdiff
|
tree
2020-01-19
Szilárd Páll
T
e
mplate X buffer
ops on setFi
l
lerCoords
commit
|
commitdiff
|
tree
2020-01-09
Art
e
m Zhmurov
Change
s
ignature of t
h
e setPbc(
.
.
.
)
m
ethod in update
.
.
.
commit
|
commitdiff
|
tree
2020-01-09
A
rt
e
m Zhmurov
M
ake
PBC type enumeration into Pbc
T
ype enum c
l
ass
commit
|
commitdiff
|
tree
2020-01-09
Alan Gray
Fix memory address b
u
g in GPU PME
c
oordinat
e
addr
e
ss
.
.
.
commit
|
commitdiff
|
tree
2019-12-30
M
ar
k
Abraham
Remove us
e
of
tuple in LINCS code for GPU implem
e
ntat
i
o
n
commit
|
commitdiff
|
tree
2019-12-20
Paul
B
a
u
er
Fi
x
wrong header in releas
e
notes
commit
|
commitdiff
|
tree
2019-12-18
Alan G
r
ay
Fix conditional on
assertion
f
or co
m
bi
n
i
n
g G
P
U Update
.
.
.
commit
|
commitdiff
|
tree
2019-12-17
Berk
Hess
Ad
d
note for CO
M
rem
o
val with po
s
it
i
on restraints
commit
|
commitdiff
|
tree
2019-12-17
Arte
m
Zhmurov
Clean
-
up buffer-ops CUD
A
kernels
commit
|
commitdiff
|
tree
2019-12-17
Szilárd Pál
l
C
o
mment the use of
w
aitCoordina
t
esCopiedToDevice
commit
|
commitdiff
|
tree
2019-12-17
Paul Ba
u
er
Set correct dependency for doc bu
i
ld on gmxapi
commit
|
commitdiff
|
tree
2019-12-17
Paul
B
a
uer
Fix compiler warning about extra ;
commit
|
commitdiff
|
tree
2019-12-17
Szilá
r
d Pá
l
l
Add wallcy
c
l
e counting to State
P
ro
p
aga
t
o
r
Dat
a
G
pu
commit
|
commitdiff
|
tree
2019-12-12
P
aul Bauer
Me
r
ge branch 'origi
n
/re
l
ease-2020' into
master
commit
|
commitdiff
|
tree
2019-12-11
Artem Z
h
murov
E
n
abl
e
most o
f
the pulling fla
v
ors with GP
U
update
commit
|
commitdiff
|
tree
2019-12-10
Art
e
m
Z
hmurov
A
v
oid
u
n
n
ece
s
sar
y
rei
n
terpret
_
cast of coordinates buf
f
er
commit
|
commitdiff
|
tree
2019-12-10
Artem Zhm
u
rov
Set GP
U
u
pdate to false
i
n
c
a
se of a rerun
commit
|
commitdiff
|
tree
2019-11-29
Arte
m
Zhmurov
M
a
k
e Leap-Frog CUDA ker
n
el
selec
t
ion safer
commit
|
commitdiff
|
tree
2019-11-28
A
r
t
em Zh
m
urov
F
i
x
p
r
essure coupli
n
g with GPU update
commit
|
commitdiff
|
tree
2019-11-27
Artem
Z
hmurov
Combine two b
o
o
leans
in md loop
commit
|
commitdiff
|
tree
2019-11-27
Mark Abraham
Di
s
able GPU
P
M
E
-
PP co
m
mun
i
cation with mdrun
-
pmefft cpu
commit
|
commitdiff
|
tree
2019-11-26
Ala
n
Gray
Bug fix
for no
n
local
D
2H c
o
ordinate trans
f
er syn
c
hroniz
a
tio
n
commit
|
commitdiff
|
tree
2019-11-23
Artem Zhmurov
New cool quote
commit
|
commitdiff
|
tree
2019-11-20
Alan
G
r
a
y
Mo
v
e
pm
e
PpCommGpu
r
es
e
t out
s
ide do_md
commit
|
commitdiff
|
tree
2019-11-19
M
a
rk Abra
h
a
m
Upda
t
ed release no
t
es for C
O
DAT
A
update
commit
|
commitdiff
|
tree
2019-11-19
Artem Zhmuro
v
Fi
x
icc-19 warning in nightly ma
t
r
i
x
commit
|
commitdiff
|
tree
2019-11-15
Artem Z
h
murov
Removing code d
u
pl
i
cations in
StatePropagatorDataGpu
commit
|
commitdiff
|
tree
2019-11-13
Paul Bau
e
r
Add
b
uild to run
c
la
n
g-format update on Jen
k
i
n
s
commit
|
commitdiff
|
tree
2019-11-03
Szilárd Páll
I
mprove Si
m
ulation
W
orklo
a
d doxygen
commit
|
commitdiff
|
tree
2019-10-30
Ber
k
Hess
Fix walls with GPU update
commit
|
commitdiff
|
tree
2019-10-29
B
e
rk Hess
D
i
s
a
bl
e
pre
s
sure coupling with G
P
U update
commit
|
commitdiff
|
tree
2019-10-28
Szilárd P
á
ll
Extend SimulationWorkloa
d
with
CPU flags
commit
|
commitdiff
|
tree
2019-10-21
Szilár
d
Páll
Override GMX_GPU_DD_COMMS i
f
n
o
n
bondeds are off
commit
|
commitdiff
|
tree
2019-10-18
Ar
t
em
Zhmurov
R
e
move e
x
cessiv
e
H2D
an
d
D2
H
coordina
t
es copi
e
s when
.
.
.
commit
|
commitdiff
|
tree
2019-10-17
Szilárd
Páll
Di
s
able GMX_GPU
_
PME_
P
P_
C
O
M
M
S if PME is n
o
t off
l
oade
d
commit
|
commitdiff
|
tree
2019-10-16
Szilárd Páll
Fix
i
ni
t
ializati
o
n
o
f f
i
eld in PM
E
data st
r
ucture
commit
|
commitdiff
|
tree
2019-10-16
Art
e
m Zhmurov
Link GPU force producer and cons
u
mer tasks
commit
|
commitdiff
|
tree
2019-10-15
Alan
Gra
y
PME/PP GPU Pimpl Class and
G
PU->CPU C
o
mmunication
for
.
.
.
commit
|
commitdiff
|
tree
2019-10-15
Szi
l
árd
Páll
Link GPU coordinate producer and consum
e
r
t
ask
s
commit
|
commitdiff
|
tree
2019-10-14
Artem Zhmuro
v
Add
s
eparate constructor to StatePropaga
t
orDa
t
aG
p
u
.
.
.
commit
|
commitdiff
|
tree
2019-10-13
Sz
i
lárd Pá
l
l
Enable StatePropagatorGpuData
f
o
r for
c
e transfe
r
s
commit
|
commitdiff
|
tree
2019-10-13
S
zilá
r
d Páll
Move buffer ops /
PME
F
reduction flag
s
into StepWorkload
commit
|
commitdiff
|
tree
2019-10-12
Arte
m
Zhmurov
Cen
t
ral
i
ze mana
g
em
e
nt of for
c
es
ready o
n
GP
U
event
commit
|
commitdiff
|
tree
2019-10-12
A
r
t
e
m Zhmurov
C
hange copy mode to
A
sync
i
n PME
only rank
commit
|
commitdiff
|
tree
2019-10-11
Artem Zhmurov
Wrong lo
c
ality was
used when
ignoring the PME force
.
.
.
commit
|
commitdiff
|
tree
2019-10-10
Szilárd Pá
l
l
M
i
grate
code
to u
s
ing Simula
t
i
o
nWorklo
a
d flags
commit
|
commitdiff
|
tree
2019-10-10
Szilárd
Páll
R
emove
i
n
c
o
r
rec
t
GPU task dep
e
ndency
commit
|
commitdiff
|
tree
2019-10-10
S
zilárd
P
áll
Pass lis
t
of Event
S
ynchroniz
e
rs to G
P
U reduc
t
ion
commit
|
commitdiff
|
tree
2019-10-10
Pa
u
l Bauer
Basi
c
population of
s
imulation work
l
o
ad
commit
|
commitdiff
|
tree
2019-10-10
Artem Zhmurov
Add
m
a
n
agement for
velocities and forces
c
opy events
.
.
.
commit
|
commitdiff
|
tree
2019-10-10
Sz
i
lárd P
á
ll
Add manag
e
ment for coordi
n
ates
c
opy events into Sta
t
eP
r
opaga
.
.
.
commit
|
commitdiff
|
tree
2019-10-07
Artem Z
h
murov
Pass the G
P
U
stre
a
ms to S
t
ateProp
a
gatorDa
t
a
Gpu c
o
n
s
t
ructor
commit
|
commitdiff
|
tree
2019-10-07
Mark A
b
r
aham
Exten
d
G
P
U
traits
cl
a
ss
commit
|
commitdiff
|
tree
2019-10-07
Artem Zh
m
urov
Clean
u
p
the commen
t
s sections
in U
p
dat
e
-
C
onstrain
commit
|
commitdiff
|
tree
2019-10-07
Artem Z
h
mur
o
v
Fix a
b
u
g in GPU halo exchange i
n
it
i
a
l
ization
commit
|
commitdiff
|
tree
2019-10-03
B
e
rk H
e
ss
Use gmx::
R
ange
f
o
r
iZone
s
i
n
pair
s
e
a
rch
commit
|
commitdiff
|
tree
2019-10-02
Carsten
Kutzner
Upd
a
t
e
t
h
e
www lin
k
t
o
the Doxy
g
en d
o
cumentation in
.
.
.
commit
|
commitdiff
|
tree
2019-09-30
Szilárd Páll
Move PME
GPU program bu
i
lding la
t
er
commit
|
commitdiff
|
tree
2019-09-27
A
rtem Zhmuro
v
Sli
g
h
t
imp
r
ovements
t
o
GPU
update/constraints ini
t
ialization
commit
|
commitdiff
|
tree
2019-09-27
S
zilá
r
d P
á
ll
Switch GPU
u
pd
a
te off by
defau
l
t
commit
|
commitdiff
|
tree
2019-09-27
Ar
t
em Z
h
murov
Introduce stream ma
n
a
g
eme
n
t to GPU U
p
date-Constraints
commit
|
commitdiff
|
tree
2019-09-27
B
erk He
s
s
Extract gmx::Range
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Stop checking CUD
A
version reported
b
y nvcc
commit
|
commitdiff
|
tree
2019-09-22
Artem Zhmurov
Disable GPU
u
pdate/con
s
traints wh
e
n
n
ei
t
her PME
n
or
.
.
.
commit
|
commitdiff
|
tree
2019-09-11
Mark A
b
raham
Make gmx_multisim_t a
C
+
+ object
commit
|
commitdiff
|
tree
2019-09-10
Mark Abraham
Av
o
id w
a
rning
in n
o
-
m
p
i build
commit
|
commitdiff
|
tree
2019-09-10
Artem Zh
m
urov
Making Devi
c
eBuffer avai
l
ible in n
o
n-GPU
b
ui
l
ds
commit
|
commitdiff
|
tree
2019-09-10
P
a
ul Bauer
A
dd indicat
i
on on how to en
a
b
l
e ImageMagick co
n
vert
commit
|
commitdiff
|
tree
2019-09-09
Szilá
r
d Páll
Assert the ty
p
es of
O
p
enCL kernels arguments
commit
|
commitdiff
|
tree
2019-08-25
Artem Zh
m
urov
Mak
e
u
s
e
of rece
n
t c
h
anges to prepareKernelAr
g
uments
.
.
.
commit
|
commitdiff
|
tree
2019-08-25
Artem Zhmu
r
ov
Miscel
e
neous improvement
s
to
th
e
Leap Frog tests
commit
|
commitdiff
|
tree
2019-08-20
Mark
Abraham
A
pp
l
y
clang-tidy
-
8
rea
d
a
b
ility-uppercase-literal-suff
i
x
commit
|
commitdiff
|
tree
2019-08-20
Mar
k
Abraham
Us
e
potential-
s
hift a
s
defa
u
lt modifier
commit
|
commitdiff
|
tree
2019-08-09
Ber
k
Hess
M
ove bonded f
u
nct
i
on tab
l
e into bonded
.
cp
p
commit
|
commitdiff
|
tree
2019-08-08
M
ark Abraha
m
I
nitialize gmx_ekind
a
ta_t and t_v
c
m pr
o
perly
commit
|
commitdiff
|
tree
2019-08-06
Arte
m
Zhmurov
F
i
x fo
r
cm
a
ke list
s
in
m
dl
i
b tests
commit
|
commitdiff
|
tree
2019-07-31
A
r
tem Zhmurov
Change
t
he file structure
i
n constraints
t
ests
commit
|
commitdiff
|
tree
2019-07-31
Szi
l
árd Páll
Stor
e
wcy
c
le
pointer
in nonbonded_ve
r
let_t
commit
|
commitdiff
|
tree
2019-07-26
Artem Zhmurov
Remove PImpl
sca
f
foldin
g
fr
o
m CUDA version of SETTLE
commit
|
commitdiff
|
tree
next