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Fix the RVec to float3 conversion test
2020-02-25
Art
e
m Zhm
u
r
o
v
Fix the
RVe
c
to float3 conve
r
sio
n
test
commit
|
commitdiff
|
tree
2020-02-22
Artem Zhmurov
Add missin
g
he
a
d
e
r and
disable failing
t
est
commit
|
commitdiff
|
tree
2020-02-20
Ar
t
e
m Zhmurov
Do
n
ot call
P
ME GPU b
u
ilder in CPU co
d
e
paths
commit
|
commitdiff
|
tree
2020-02-20
Artem Z
h
murov
Use
G
ROMACS wrapper
s
for EX
P
ECT_THROW/NO_THROW
i
n
PME
.
.
.
commit
|
commitdiff
|
tree
2020-02-17
Szilá
r
d
P
áll
Add simulat
i
on wo
r
k
l
oad f
l
ag for dip
o
le computation
commit
|
commitdiff
|
tree
2020-02-15
Berk Hess
Re
m
ove 1 pu
l
s
e DD req
u
est
commit
|
commitdiff
|
tree
2020-02-15
Alan Gray
Mult
i
ple pulses for GPU Halo Ex
c
hange
commit
|
commitdiff
|
tree
2020-02-11
Artem
Z
hmurov
Clean up t
r
i
v
ial function an
d
dupl
i
catin
g
macroses
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Art
e
m Zhm
u
rov
Fix
t
he nightly
failure
commit
|
commitdiff
|
tree
2020-02-08
A
r
tem
Z
hmurov
Temporary
d
isabl
e
RVec->f
l
o
a
t3 conver
s
ion test t
o
fix
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
Ar
t
em
Zhmu
r
o
v
Move DeviceInfo in
t
o GPU traits
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmurov
Mak
e
O
penCL DeviceVe
n
dor into
e
num class and move to
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
Art
e
m
Z
hmu
r
o
v
Move
n
on-bon
d
ed
initializ
a
tion
o
ut of th
e
forcerec
commit
|
commitdiff
|
tree
2020-02-05
Pascal Merz
T
es
t
PaddedVector to ArrayRef c
o
nversion
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmurov
Fix typo in and r
e
move a couple of duplicates
from
.
.
.
commit
|
commitdiff
|
tree
2020-02-01
Artem Zhmurov
Couple cool
q
uotes
commit
|
commitdiff
|
tree
2020-02-01
Artem Zhmu
r
ov
Merge "Merge branch
o
rigin/release-2020
i
nto master"
commit
|
commitdiff
|
tree
2020-01-29
Artem
Zhmurov
Reorganize GPU stuff in
i
tializati
o
n in P
M
E-only rank
s
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmuro
v
Rename UpdateC
o
nstr
a
intsCuda
t
o
UpdateC
o
nstraintsGpu
commit
|
commitdiff
|
tree
2020-01-24
Paul Bauer
Add cool quo
t
es
commit
|
commitdiff
|
tree
2020-01-24
Szilárd Pál
l
Fix dead
l
ock i
n
PP-PME balancing startup delay
commit
|
commitdiff
|
tree
2020-01-22
Berk Hess
Clarify COMM/
p
o
sres grompp note
commit
|
commitdiff
|
tree
2020-01-19
Szilá
r
d
Pá
l
l
Temp
l
ate X
buffe
r
ops on set
F
illerC
o
ords
commit
|
commitdiff
|
tree
2020-01-09
Artem Zhm
u
r
o
v
Chan
g
e signature of the
s
etPbc(
.
.
.
) method in update
.
.
.
commit
|
commitdiff
|
tree
2020-01-09
Artem Z
h
m
u
r
o
v
Make
PBC type enumeration into PbcType e
n
u
m
class
commit
|
commitdiff
|
tree
2020-01-09
Alan Gray
Fix memory address
b
ug in
G
PU PME co
o
rdinate
a
dd
r
ess
.
.
.
commit
|
commitdiff
|
tree
2019-12-30
Ma
r
k Abraham
Remove use of tuple in LIN
C
S code
f
or
G
PU
i
mp
l
ementat
i
on
commit
|
commitdiff
|
tree
2019-12-20
Paul
B
auer
Fix wrong he
a
der
i
n rele
a
se not
e
s
commit
|
commitdiff
|
tree
2019-12-18
A
l
an Gray
Fix conditional on asse
r
tio
n
for combini
n
g GPU Update
.
.
.
commit
|
commitdiff
|
tree
2019-12-17
Berk H
e
ss
A
d
d note
f
o
r COM
rem
o
val with position
r
e
straints
commit
|
commitdiff
|
tree
2019-12-17
Artem Zhmurov
Cle
a
n-up bu
f
f
er-ops CU
D
A kernels
commit
|
commitdiff
|
tree
2019-12-17
Szilárd Páll
Comm
e
nt
t
he use of w
a
itCoordinatesCopiedTo
D
evi
c
e
commit
|
commitdiff
|
tree
2019-12-17
Pau
l
Bauer
Se
t
correct dependency for
doc bui
l
d on gmxap
i
commit
|
commitdiff
|
tree
2019-12-17
Paul Bau
e
r
F
i
x
compil
e
r
wa
r
nin
g
a
b
out e
x
tra
;
commit
|
commitdiff
|
tree
2019-12-17
S
z
il
á
rd Pál
l
Add wall
c
ycle
c
o
unting
t
o StatePropagator
D
at
a
G
p
u
commit
|
commitdiff
|
tree
2019-12-12
Pa
u
l Bauer
Me
r
ge branch '
o
r
ig
i
n/release-2020'
i
nto master
commit
|
commitdiff
|
tree
2019-12-11
Artem Zhmurov
Enable most of the pulling
f
la
v
ors with GPU
u
p
date
commit
|
commitdiff
|
tree
2019-12-10
A
rtem Zhmurov
Avoid unn
e
cessa
r
y r
e
int
e
r
pret_cast
o
f coo
r
dinat
e
s bu
f
fer
commit
|
commitdiff
|
tree
2019-12-10
Artem Z
h
murov
Set GPU
update to
fal
s
e
in case of a r
e
run
commit
|
commitdiff
|
tree
2019-11-29
Artem Zhmurov
M
a
ke Leap-Frog CUDA ker
n
el sele
c
tion safer
commit
|
commitdiff
|
tree
2019-11-28
Art
e
m Zhmurov
Fix
p
r
e
s
sure coupling with GPU updat
e
commit
|
commitdiff
|
tree
2019-11-27
Arte
m
Zh
m
uro
v
Combine two booleans in md
loop
commit
|
commitdiff
|
tree
2019-11-27
Mark Abraham
Disab
l
e
G
PU PME-PP communic
a
tion with mdrun -pme
f
ft c
p
u
commit
|
commitdiff
|
tree
2019-11-26
Alan
Gray
Bug fix for nonlocal
D2H coord
i
nate transfer
synch
r
onization
commit
|
commitdiff
|
tree
2019-11-23
Artem Z
h
murov
New cool quote
commit
|
commitdiff
|
tree
2019-11-20
Alan Gray
Move
pm
e
PpCo
m
mGpu r
e
s
et ou
t
side
do
_
md
commit
|
commitdiff
|
tree
2019-11-19
Mark Abraham
Upd
a
ted rel
e
ase no
t
es
f
o
r CODATA
u
pdate
commit
|
commitdiff
|
tree
2019-11-19
Artem
Z
h
murov
F
ix i
c
c-19 warni
n
g in nightly matrix
commit
|
commitdiff
|
tree
2019-11-15
Artem Zhmurov
Removing co
d
e duplica
t
io
n
s in State
P
ropa
g
ato
r
D
a
ta
G
pu
commit
|
commitdiff
|
tree
2019-11-13
Pau
l
Baue
r
Add build t
o
r
u
n c
l
ang-for
m
at
u
pdate on Jenkins
commit
|
commitdiff
|
tree
2019-11-03
Sz
i
lárd Páll
Improve
S
imu
l
ationWo
r
klo
a
d
d
oxy
g
en
commit
|
commitdiff
|
tree
2019-10-30
Berk Hess
Fi
x
walls with GPU update
commit
|
commitdiff
|
tree
2019-10-29
Be
r
k Hess
Disab
l
e pre
s
sure couplin
g
with GPU
upda
t
e
commit
|
commitdiff
|
tree
2019-10-28
Szilárd
Páll
Extend Sim
u
lat
i
on
W
ork
l
oad wit
h
CPU flags
commit
|
commitdiff
|
tree
2019-10-21
Szilárd Páll
O
verrid
e
GMX_GPU_DD_COMMS if nonbonde
d
s a
r
e
o
ff
commit
|
commitdiff
|
tree
2019-10-18
A
r
tem Zhmurov
Rem
o
ve excessive
H2D and D2H co
o
rdinates copies w
h
e
n
.
.
.
commit
|
commitdiff
|
tree
2019-10-17
Szilárd Páll
Disab
l
e GMX_GPU_PME_PP_COMMS if
P
ME is no
t
o
f
floaded
commit
|
commitdiff
|
tree
2019-10-16
Szil
á
rd Páll
Fix initialization of f
i
eld in PME data structure
commit
|
commitdiff
|
tree
2019-10-16
Artem Zhmur
o
v
Link GPU force producer and consume
r
tasks
commit
|
commitdiff
|
tree
2019-10-15
A
l
an Gra
y
PM
E
/
P
P
GP
U
Pi
m
p
l
C
lass an
d
GPU->C
P
U Communication for
.
.
.
commit
|
commitdiff
|
tree
2019-10-15
Szilárd Páll
Link GPU
c
oordin
a
te producer and cons
u
mer
tasks
commit
|
commitdiff
|
tree
2019-10-14
Artem Zhm
u
ro
v
Add separate constructor to StatePro
p
agato
r
D
ataGpu
.
.
.
commit
|
commitdiff
|
tree
2019-10-13
Szilárd
P
áll
E
n
ab
l
e St
a
t
ePropagatorGpuD
a
ta for force transfers
commit
|
commitdiff
|
tree
2019-10-13
Szilárd Páll
Mo
v
e b
u
ffer ops / PME F
r
educt
i
on fl
a
g
s
int
o
StepWorkload
commit
|
commitdiff
|
tree
2019-10-12
A
rtem Zhmurov
Centralize managemen
t
o
f forces
r
eady on GPU ev
e
nt
commit
|
commitdiff
|
tree
2019-10-12
Artem
Zhmurov
Change copy mode
t
o A
s
ync i
n
PME only
r
a
nk
commit
|
commitdiff
|
tree
2019-10-11
Artem Zhm
u
rov
Wrong local
i
ty was used
when i
g
noring the PME
f
o
r
c
e
.
.
.
commit
|
commitdiff
|
tree
2019-10-10
Szilárd Páll
Migrate code
to usin
g
S
i
mul
a
tionW
o
rkload flags
commit
|
commitdiff
|
tree
2019-10-10
Szilárd Páll
Remove incorrect GP
U
t
as
k
depend
e
ncy
commit
|
commitdiff
|
tree
2019-10-10
S
zilárd Páll
Pass list of EventSynchronizers
t
o GPU
r
eductio
n
commit
|
commitdiff
|
tree
2019-10-10
Paul Ba
u
er
Bas
i
c population of simulation workloa
d
commit
|
commitdiff
|
tree
2019-10-10
Art
e
m Z
h
muro
v
Add
mana
g
emen
t
for v
e
locities and force
s
c
o
py events
.
.
.
commit
|
commitdiff
|
tree
2019-10-10
Szi
l
árd Pál
l
A
d
d managem
e
n
t
f
o
r coordinates copy e
v
ent
s
i
n
t
o
StatePropa
g
a
.
.
.
commit
|
commitdiff
|
tree
2019-10-07
Artem
Zhmu
r
ov
P
ass the G
P
U streams to StatePr
o
pag
a
t
orData
G
pu c
o
nst
r
uc
t
or
commit
|
commitdiff
|
tree
2019-10-07
Mark Abraham
Extend GPU trai
t
s cl
a
ss
commit
|
commitdiff
|
tree
2019-10-07
Artem Zhmu
r
ov
Cle
a
n u
p
the c
o
mments se
c
tions
in
Update-Con
s
t
r
ain
commit
|
commitdiff
|
tree
2019-10-07
Artem Zhmu
r
ov
F
i
x
a
bug in GPU halo exchange initializ
a
tion
commit
|
commitdiff
|
tree
2019-10-03
Berk Hess
Use g
m
x::Range for iZones in pair search
commit
|
commitdiff
|
tree
2019-10-02
C
a
rsten Kutzner
Update
the www li
n
k
to the Do
x
ygen documentation in
.
.
.
commit
|
commitdiff
|
tree
2019-09-30
Szilárd Páll
M
ove
P
ME GPU program building later
commit
|
commitdiff
|
tree
2019-09-27
Artem
Zhmu
r
ov
Slight improvements to G
P
U update/con
s
tr
a
i
nts
i
nitialization
commit
|
commitdiff
|
tree
2019-09-27
Szilárd Páll
Swit
c
h GP
U
upd
a
te
o
ff
b
y default
commit
|
commitdiff
|
tree
2019-09-27
Art
e
m Zhmu
r
ov
Introduce stream mana
g
ement
t
o GPU
U
p
d
a
te-Con
s
traints
commit
|
commitdiff
|
tree
2019-09-27
Be
r
k He
s
s
Extract gmx::Ra
n
ge
commit
|
commitdiff
|
tree
2019-09-27
Mark
A
b
raham
Stop checking CUDA version repor
t
ed
by n
v
cc
commit
|
commitdiff
|
tree
2019-09-22
Artem Zhmurov
Dis
a
ble GPU update/co
n
straints when neither PME nor
.
.
.
commit
|
commitdiff
|
tree
2019-09-11
M
a
rk Abraham
Mak
e
g
mx_multisim
_
t
a
C++ object
commit
|
commitdiff
|
tree
2019-09-10
Mark
A
braham
Avoid warning
in
n
o-mpi build
commit
|
commitdiff
|
tree
2019-09-10
Artem Zhmu
r
ov
M
a
king
D
e
v
iceBuffer
a
v
a
i
lible in
n
on-GPU build
s
commit
|
commitdiff
|
tree
2019-09-10
Paul B
a
uer
Add
indication on how to e
n
able Im
a
g
eMagi
c
k convert
commit
|
commitdiff
|
tree
2019-09-09
Szilárd Páll
Assert
t
he types o
f
Op
e
nCL kernels argumen
t
s
commit
|
commitdiff
|
tree
2019-08-25
Artem Zhmu
r
ov
Ma
k
e us
e
of recent chang
e
s
to prepareKe
r
nelArguments
.
.
.
commit
|
commitdiff
|
tree
2019-08-25
Artem Zhmu
r
ov
Misceleneo
u
s improve
m
ents to the L
e
a
p Fro
g
tests
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Apply clang-
t
idy-8
r
eadab
i
l
ity-upperca
s
e
-literal-suffix
commit
|
commitdiff
|
tree
2019-08-20
Mark Abrah
a
m
Use p
o
tenti
a
l-shift as
default modifi
e
r
commit
|
commitdiff
|
tree
2019-08-09
B
e
rk Hess
Move bonded
f
unction ta
b
le int
o
bo
n
ded
.
cpp
commit
|
commitdiff
|
tree
2019-08-08
M
a
rk Abraham
Ini
t
ia
l
iz
e
gmx_ekindata_
t
and t_vcm properly
commit
|
commitdiff
|
tree
2019-08-06
Artem Zhmu
r
ov
Fix for cmake lists in mdli
b
tests
commit
|
commitdiff
|
tree
2019-07-31
Artem Zhmurov
C
ha
n
g
e
th
e
file struc
t
ure i
n
constrain
t
s t
e
sts
commit
|
commitdiff
|
tree
2019-07-31
Szi
l
árd Páll
Store w
c
ycle pointer in non
b
onded_ver
l
et_t
commit
|
commitdiff
|
tree
next