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Separate AWH parameter reading and checking
2020-03-04
Magnus Lundborg
Separate AWH para
m
eter reading and checking
commit
|
commitdiff
|
tree
2020-03-03
Arte
m
Zhmu
r
ov
Move
the
P
mePPCommGpu initialization
fr
o
m fo
r
ce
r
ec
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Add Cuda build to gitlab CI
commit
|
commitdiff
|
tree
2020-02-25
A
r
tem Z
h
murov
Fix
the RVec t
o
flo
a
t3 conversion test
commit
|
commitdiff
|
tree
2020-02-22
David
v
an der
S
p
oel
Fixe
d
bug
in
g
mx disre due
t
o inconsistency in
i
n
p
u
t
.
commit
|
commitdiff
|
tree
2020-02-22
Artem Zhmu
r
ov
Add missing header
a
nd disable failing
t
e
st
commit
|
commitdiff
|
tree
2020-02-20
A
r
tem Zhm
u
rov
Do
no
t
c
a
ll PME GPU
b
uilder in CPU code paths
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmurov
Use GROMACS
w
rappers for EXPECT_TH
R
O
W/NO_THROW
in P
M
E
.
.
.
commit
|
commitdiff
|
tree
2020-02-17
Sz
i
lárd Páll
Add simulation worklo
a
d flag for dipole co
m
putation
commit
|
commitdiff
|
tree
2020-02-15
Szil
á
r
d
Páll
Fix
g
p
uudpate and
g
pucomm matrix docs
commit
|
commitdiff
|
tree
2020-02-15
Berk Hess
Remove 1 pul
s
e
DD request
commit
|
commitdiff
|
tree
2020-02-15
Ala
n
Gray
Multiple pu
l
ses for GPU Halo Exc
h
ange
commit
|
commitdiff
|
tree
2020-02-11
Arte
m
Zh
m
u
r
ov
Clean up tr
i
v
ial
f
u
nction and duplicating macroses
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
A
r
tem Zh
m
u
r
ov
Fix the nightly failure
commit
|
commitdiff
|
tree
2020-02-08
Artem Zhmurov
T
emp
o
r
ary disable
RVec->flo
a
t3 conve
r
sion tes
t
t
o
f
ix
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
Artem Zh
m
urov
Move DeviceInfo into GP
U
traits
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmurov
Make OpenCL
D
eviceVe
n
dor into
e
num class and move to
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
A
r
tem Z
h
murov
M
o
v
e non-bonded initialization
o
u
t
of t
h
e forcer
e
c
commit
|
commitdiff
|
tree
2020-02-05
Pa
s
cal
Merz
T
est Pad
d
edVector to Arr
a
yRef conver
s
ion
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmuro
v
Fix typ
o
i
n and
remove a couple of dupl
i
c
a
t
es fr
o
m
.
.
.
commit
|
commitdiff
|
tree
2020-02-01
Artem Zhmurov
Coup
l
e cool quotes
commit
|
commitdiff
|
tree
2020-02-01
Artem Zhmur
o
v
Me
r
ge
"
Merge branch origin/
r
el
e
ase-2020 in
t
o
master"
commit
|
commitdiff
|
tree
2020-01-29
Ar
t
em Zhmurov
Reorganize GPU st
u
ff initializat
i
o
n in
P
ME-onl
y
ranks
commit
|
commitdiff
|
tree
2020-01-29
Artem Zh
m
urov
Rename
U
pdateC
o
ns
t
raints
C
uda to UpdateConstraintsGpu
commit
|
commitdiff
|
tree
2020-01-24
Paul B
a
u
er
Add
cool qu
o
tes
commit
|
commitdiff
|
tree
2020-01-24
Szilárd Páll
Fi
x
deadlock in PP-PME balanci
n
g startup de
l
a
y
commit
|
commitdiff
|
tree
2020-01-22
Berk
He
s
s
Clarify COMM
/
pos
r
es gro
m
p
p
note
commit
|
commitdiff
|
tree
2020-01-19
Szilárd Pál
l
Template X buf
f
er ops o
n
set
F
illerCo
o
r
ds
commit
|
commitdiff
|
tree
2020-01-09
A
rtem Zhmur
o
v
Chang
e
sign
a
ture of the setPbc(
.
.
.
) method in update
.
.
.
commit
|
commitdiff
|
tree
2020-01-09
A
r
t
em Z
h
muro
v
Make PBC t
y
pe enume
r
a
ti
o
n
in
t
o PbcType e
n
u
m class
commit
|
commitdiff
|
tree
2020-01-09
Alan
G
ray
Fix me
m
ory
addres
s
bug in
G
PU PME coordin
a
te address
.
.
.
commit
|
commitdiff
|
tree
2019-12-30
M
ark Abraham
Remov
e
use of tupl
e
in
L
INCS c
o
de fo
r
G
PU implem
e
n
t
a
tion
commit
|
commitdiff
|
tree
2019-12-20
Paul Bauer
Fix wrong header in release notes
commit
|
commitdiff
|
tree
2019-12-18
Alan Gray
Fix conditio
n
al
o
n asse
r
tion for co
m
b
ining GPU Update
.
.
.
commit
|
commitdiff
|
tree
2019-12-17
Berk Hess
Add note f
o
r
COM removal with position rest
r
a
i
nts
commit
|
commitdiff
|
tree
2019-12-17
Artem Zhmurov
Clean-up bu
f
fer-ops CUDA kern
e
ls
commit
|
commitdiff
|
tree
2019-12-17
Szilárd Páll
Comment th
e
use of waitCoordinate
s
Copi
e
dToDevice
commit
|
commitdiff
|
tree
2019-12-17
Paul
B
auer
Set correct dependency for doc build on
gmxapi
commit
|
commitdiff
|
tree
2019-12-17
Paul
Bauer
Fix compiler warning a
b
o
ut extra ;
commit
|
commitdiff
|
tree
2019-12-17
Szilárd Páll
Ad
d
w
a
llcyc
l
e count
i
ng to
StatePropaga
t
orData
G
pu
commit
|
commitdiff
|
tree
2019-12-12
Paul Bau
e
r
Merge branch
'
origin/rele
a
s
e
-202
0
' into mast
e
r
commit
|
commitdiff
|
tree
2019-12-11
A
rtem Zhmurov
Enable most of
the pulling flavors with GPU update
commit
|
commitdiff
|
tree
2019-12-10
Ar
t
e
m Zhmurov
A
voi
d
unnecessary reinterpr
e
t
_cast of coordinates buffer
commit
|
commitdiff
|
tree
2019-12-10
Artem
Z
h
m
urov
Set GPU upda
t
e to false in case of a
r
e
r
un
commit
|
commitdiff
|
tree
2019-11-29
Artem
Z
hmurov
M
ake Leap-Fr
o
g CUDA kernel selection safer
commit
|
commitdiff
|
tree
2019-11-28
Ar
t
em Zhmu
r
ov
Fix pr
e
ssu
r
e
coup
l
i
ng w
i
th
GPU update
commit
|
commitdiff
|
tree
2019-11-27
Artem Zhmurov
Com
b
in
e
two booleans in md
l
oop
commit
|
commitdiff
|
tree
2019-11-27
M
ark Abraham
Disa
b
le G
P
U PM
E
-PP commu
n
i
c
ati
o
n with md
r
un -
p
mefft c
p
u
commit
|
commitdiff
|
tree
2019-11-26
Alan Gray
Bug f
i
x for
nonlocal
D
2H coordinate transfer
sy
n
chroniz
a
tion
commit
|
commitdiff
|
tree
2019-11-23
Artem Zhmurov
New cool
q
uote
commit
|
commitdiff
|
tree
2019-11-20
Alan Gray
Move pmePpC
o
mm
G
p
u
reset ou
t
side do_md
commit
|
commitdiff
|
tree
2019-11-19
M
a
r
k Abraham
U
pdated r
e
lease notes for C
O
DATA update
commit
|
commitdiff
|
tree
2019-11-19
Artem Zhmu
r
o
v
Fix icc-19
w
ar
n
i
ng
in nightl
y
m
a
tr
i
x
commit
|
commitdiff
|
tree
2019-11-15
Artem Zh
m
urov
Remo
v
ing
code
d
up
l
i
ca
t
ions
i
n
State
P
ropa
g
a
t
orDataG
p
u
commit
|
commitdiff
|
tree
2019-11-13
Paul Bauer
Add build to run clang-format
update on J
e
nkins
commit
|
commitdiff
|
tree
2019-11-03
Szilárd Pál
l
Improve
S
imulationWorkload d
o
xygen
commit
|
commitdiff
|
tree
2019-10-30
Berk Hess
Fix
w
a
ll
s
w
ith
G
P
U update
commit
|
commitdiff
|
tree
2019-10-29
B
e
r
k Hess
Disable pressu
r
e coupling with GPU update
commit
|
commitdiff
|
tree
2019-10-28
S
z
ilárd Páll
E
x
tend SimulationWorkload
w
ith CPU flags
commit
|
commitdiff
|
tree
2019-10-21
Szilárd Páll
Override GM
X
_GPU_DD_COM
M
S
i
f
n
o
nbondeds
are of
f
commit
|
commitdiff
|
tree
2019-10-18
A
rtem Zh
m
urov
Remove ex
c
essive H2D and D2H coordinates copies
when
.
.
.
commit
|
commitdiff
|
tree
2019-10-17
Szilárd Pál
l
Dis
a
b
le G
M
X_GPU_
P
ME_PP_COMMS if PME is not offlo
a
d
ed
commit
|
commitdiff
|
tree
2019-10-16
S
z
ilár
d
Pál
l
Fix
i
n
itia
l
iz
a
tion of fi
e
ld
in PME data structu
r
e
commit
|
commitdiff
|
tree
2019-10-16
A
r
tem Zhmurov
Link GPU force
pro
d
u
c
er and
consume
r
tas
k
s
commit
|
commitdiff
|
tree
2019-10-15
A
l
a
n Gray
PME/PP G
P
U Pimpl Class and
G
PU->CPU Communication for
.
.
.
commit
|
commitdiff
|
tree
2019-10-15
Szilárd Páll
Li
n
k GP
U
coordina
t
e produ
c
er and co
n
sumer tasks
commit
|
commitdiff
|
tree
2019-10-14
Artem Z
h
murov
A
dd separate cons
t
ructor to St
a
t
e
PropagatorDataGpu
.
.
.
commit
|
commitdiff
|
tree
2019-10-13
S
z
ilárd Páll
Enable StatePropagato
r
GpuData for f
o
rce
t
r
a
nsfer
s
commit
|
commitdiff
|
tree
2019-10-13
Szilárd Páll
Move buffer ops / PME F red
u
ction flags
i
nto StepWorklo
a
d
commit
|
commitdiff
|
tree
2019-10-12
Artem
Zhmurov
Centralize manag
e
ment of
f
orces
r
ea
d
y
on GPU event
commit
|
commitdiff
|
tree
2019-10-12
Arte
m
Zhmurov
Cha
n
ge copy m
o
de to Asyn
c
in PME on
l
y ran
k
commit
|
commitdiff
|
tree
2019-10-11
A
rt
e
m Zhmurov
Wrong locality
wa
s
used wh
e
n ignor
i
ng the PME force
.
.
.
commit
|
commitdiff
|
tree
2019-10-10
Szilárd P
á
ll
Migra
t
e code t
o
using Simulatio
n
Wo
r
kload flags
commit
|
commitdiff
|
tree
2019-10-10
Szilárd Pá
l
l
R
e
move incorrect GPU task dependency
commit
|
commitdiff
|
tree
2019-10-10
Szilárd Páll
Pass list of E
v
entSync
h
ronizers to GPU re
d
uctio
n
commit
|
commitdiff
|
tree
2019-10-10
Paul Bauer
Ba
s
ic population o
f
simulation workload
commit
|
commitdiff
|
tree
2019-10-10
Artem Zhmurov
A
dd m
a
nagement
f
or velocitie
s
and forces copy ev
e
nt
s
.
.
.
commit
|
commitdiff
|
tree
2019-10-10
S
z
ilárd Páll
A
d
d management for coordinates copy even
t
s i
n
to St
a
tePropaga
.
.
.
commit
|
commitdiff
|
tree
2019-10-07
Artem Zhmuro
v
Pass
t
he GPU st
r
eams to
S
tatePr
o
pagatorDataGpu
c
onstruc
t
or
commit
|
commitdiff
|
tree
2019-10-07
Ma
r
k Ab
r
aham
Ext
e
nd
G
PU
traits cla
s
s
commit
|
commitdiff
|
tree
2019-10-07
Artem Zhmurov
C
l
e
a
n up
t
he comments
sections
in Update-Cons
t
rain
commit
|
commitdiff
|
tree
2019-10-07
Artem Zhmurov
Fix
a
bug in GPU halo
e
xchange ini
t
ia
l
i
z
a
t
ion
commit
|
commitdiff
|
tree
2019-10-03
Berk Hess
Use
gmx::R
a
nge for iZones in pair search
commit
|
commitdiff
|
tree
2019-10-02
Carsten Kutzner
Update the www
l
in
k
t
o the Dox
y
gen
d
o
c
umen
t
ation in
.
.
.
commit
|
commitdiff
|
tree
2019-09-30
Szilárd P
á
ll
M
ove PME GPU program
buil
d
ing
later
commit
|
commitdiff
|
tree
2019-09-27
A
rtem Zhm
u
rov
S
l
i
g
h
t imp
r
ovements to
GPU update/constrain
t
s
i
n
itial
i
z
a
tion
commit
|
commitdiff
|
tree
2019-09-27
Sz
i
lárd P
á
ll
S
witch GPU update off by default
commit
|
commitdiff
|
tree
2019-09-27
A
rtem
Z
hmurov
Intr
o
d
u
ce
s
tream management to GPU Update-C
o
nstraints
commit
|
commitdiff
|
tree
2019-09-27
Be
r
k
Hess
Ext
r
act
g
m
x::Range
commit
|
commitdiff
|
tree
2019-09-27
Mark A
b
raham
Stop checki
n
g CUDA version repor
t
ed b
y
nvcc
commit
|
commitdiff
|
tree
2019-09-22
Artem Zhmurov
Disabl
e
GP
U
upda
t
e/c
o
nstrain
t
s when n
e
ither PME nor
.
.
.
commit
|
commitdiff
|
tree
2019-09-11
M
ark Abraham
Make gmx_multisim_
t
a C
+
+ object
commit
|
commitdiff
|
tree
2019-09-10
Mark Abraham
Avoid w
a
rni
n
g in no-mpi build
commit
|
commitdiff
|
tree
2019-09-10
Artem Zhmurov
Making D
e
v
i
ceBuffer ava
i
lible
in non-GPU b
u
ilds
commit
|
commitdiff
|
tree
2019-09-10
P
a
ul Bauer
Add ind
i
c
a
tion on how to enable ImageMagick co
n
v
ert
commit
|
commitdiff
|
tree
2019-09-09
Szilár
d
Páll
As
s
er
t
t
h
e types
o
f O
p
enCL
k
ernels arguments
commit
|
commitdiff
|
tree
2019-08-25
Artem Zhmurov
M
a
k
e
u
s
e o
f
r
ecent changes to
p
repa
r
eKe
r
nelArguments
.
.
.
commit
|
commitdiff
|
tree
2019-08-25
Ar
t
em Zhm
u
rov
Misceleneous improvements to
the Lea
p
F
rog
t
ests
commit
|
commitdiff
|
tree
2019-08-20
Mark Ab
r
ah
a
m
A
pply c
l
ang-tidy-8 readab
i
lity-u
p
percase-l
i
ter
a
l-suffix
commit
|
commitdiff
|
tree
2019-08-20
Mark A
b
r
ah
a
m
Use
potential
-
shift as default mo
d
ifier
commit
|
commitdiff
|
tree
next