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Separate VV first and second steps from MD loop
2020-11-23
Artem Zhmuro
v
Separate VV first and
s
econd ste
p
s fr
o
m MD loop
commit
|
commitdiff
|
tree
2020-10-30
Szilárd Pá
l
l
Cla
n
g format
commit
|
commitdiff
|
tree
2020-10-30
S
z
ilárd Páll
A
d
d
fvec doxygen
commit
|
commitdiff
|
tree
2020-10-30
Szil
á
rd Páll
Fix AMD OpenCL floa
t
3
a
rra
y
opt
i
mizat
i
on bug
commit
|
commitdiff
|
tree
2020-10-28
Andrey Aleks
e
e
nko
Add
dispa
t
chTemplatedFunction
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Irrg
a
ng
U
pdate im
a
ge names in job d
e
fi
n
it
i
ons
.
commit
|
commitdiff
|
tree
2020-10-27
Artem Zhmurov
Remove
u
nu
s
ed velocity scaling enum value
commit
|
commitdiff
|
tree
2020-10-27
Paul Ba
u
e
r
Do
n
't
depl
o
y night
l
y webpages
commit
|
commitdiff
|
tree
2020-10-22
Paul Bauer
Fix
p
ropagating flags for Intel + Win
d
ow
s
commit
|
commitdiff
|
tree
2020-10-22
P
a
ul Bau
e
r
Fi
x
s
t
atic linking
wit
h
MSVC
commit
|
commitdiff
|
tree
2020-10-22
P
a
ul Bauer
Prepare master
f
or
2
022
commit
|
commitdiff
|
tree
2020-10-22
Andrey Al
e
kseenko
T
raject
o
ryEleme
n
t: initia
l
iz
e
and
r
ename logWritingStep_
commit
|
commitdiff
|
tree
2020-10-22
Mark Abraham
Su
p
press w
a
rnings
from
c
l
ang w
i
th nvcc
more
w
idely
commit
|
commitdiff
|
tree
2020-10-16
Alan Gray
Fix f
o
r
force
cop
y
depend
e
ncy
of GPU f
o
rce reduction
commit
|
commitdiff
|
tree
2020-10-09
And
r
e
y
Alekseenko
Try to fix the nightly clang-tidy-9
build
commit
|
commitdiff
|
tree
2020-10-08
Andr
e
y Alekseenko
Add explicit typ
e
s
to NB ke
r
n
el ty
p
e en
u
m
s
commit
|
commitdiff
|
tree
2020-10-08
Andre
y
Alek
s
eenko
Set CUDA har
d
ware constants for
C
C
7
.
5, 8
.
6
commit
|
commitdiff
|
tree
2020-10-08
And
r
ey Al
e
kseenko
Device manage
m
ent: Add
S
YCL GpuEventSy
n
chronizer
commit
|
commitdiff
|
tree
2020-10-07
Andrey Alekse
e
nko
Add GpuRegion
T
im
e
r f
o
r SYC
L
commit
|
commitdiff
|
tree
2020-10-07
Erik
L
i
n
dahl
New rel
e
as
e
, new quotes!
commit
|
commitdiff
|
tree
2020-10-06
A
r
t
em Zhmur
o
v
Remove unused
canComput
e
OnGpu(
.
.
.
) fun
c
tion f
r
om device
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Artem Z
h
m
u
r
o
v
Simplif
y
GPU usage decision func
t
i
o
n
s
ignat
u
res
commit
|
commitdiff
|
tree
2020-10-06
Andrey Aleks
e
enko
Fix lo
g
ic i
n
ini
t
_ewald_c
o
ulomb_force_table
commit
|
commitdiff
|
tree
2020-10-06
Artem
Z
hmur
o
v
Use new GPU
i
nfrastructu
r
e
in MD
L
ib tests
commit
|
commitdiff
|
tree
2020-10-05
Paul B
a
uer
Always
set DeviceVendor
commit
|
commitdiff
|
tree
2020-10-05
P
a
ul
B
auer
Fix debug
m
e
s
sage location
commit
|
commitdiff
|
tree
2020-10-05
Paul
B
auer
Add m
u
parser and CMake han
d
l
ing
commit
|
commitdiff
|
tree
2020-10-05
Paul Bauer
F
ix
doxygen warnings
commit
|
commitdiff
|
tree
2020-10-01
Szilá
r
d
P
áll
Upda
t
e mdr
u
n
-perform
a
nce
.
rs
t
commit
|
commitdiff
|
tree
2020-10-01
Gilles Gouaillardet
docs: add
A
RM+SVE supp
o
rt to the
r
e
lea
s
e notes and
.
.
.
commit
|
commitdiff
|
tree
2020-10-01
Gilles Go
u
ai
l
lardet
hardware: detect ARM
S
VE architecture at runtime
commit
|
commitdiff
|
tree
2020-10-01
Gilles Go
u
aillardet
cmake: use simd support for ARM+S
V
E
commit
|
commitdiff
|
tree
2020-10-01
G
i
lles Gouaillarde
t
simd: a
d
d support for aarch64+sve (ARM_SVE)
commit
|
commitdiff
|
tree
2020-10-01
Gilles Gouaillardet
si
m
d: revamp the (templa
t
ed) decr3Hsi
m
d() subroutine
commit
|
commitdiff
|
tree
2020-10-01
Artem
Z
h
m
u
rov
Add missing include i
n
to the tests
c
o
mparis
o
n
h
e
l
p
e
r
commit
|
commitdiff
|
tree
2020-10-01
Andrey Aleksee
n
ko
D
evic
e
management: Add
S
YCL Dev
i
ceB
u
ffer
commit
|
commitdiff
|
tree
2020-09-30
Berk Hess
Mo
v
e c
o
mputeSlowForces into stepWork
commit
|
commitdiff
|
tree
2020-09-30
M
ark
Abr
a
ham
Fix warnings issued
by clang with n
v
cc
commit
|
commitdiff
|
tree
2020-09-30
Pasca
l
Merz
Fix #3655
commit
|
commitdiff
|
tree
2020-09-29
P
a
ul Ba
u
er
Fix doxygen war
n
i
n
gs
commit
|
commitdiff
|
tree
2020-09-29
e
j
jordan
F
ail
gracefully when
nb
l
ib cannot b
e
b
uilt
commit
|
commitdiff
|
tree
2020-09-29
J
oe
Jordan
Add nblib backend:
P
art 2
o
f
2
commit
|
commitdiff
|
tree
2020-09-29
Pau
l
Bauer
A
dd post
s
ubmit rules to C
I
commit
|
commitdiff
|
tree
2020-09-28
Alan G
r
ay
Remo
v
e sing
l
e-d
i
mensi
o
n limitation from GPU halo exchange
commit
|
commitdiff
|
tree
2020-09-28
And
r
ey Alek
s
eenko
Fix error in ensureReferenceC
o
unt
commit
|
commitdiff
|
tree
2020-09-27
Pa
s
c
a
l Merz
Compare trajecto
r
ies
t
o refe
r
en
c
e data
commit
|
commitdiff
|
tree
2020-09-23
Mark Abraham
Report name of missi
n
g OpenCL kernels
commit
|
commitdiff
|
tree
2020-09-21
Mark Abraham
Wrong logi
c
was u
s
ed
commit
|
commitdiff
|
tree
2020-09-21
P
a
ul Ba
u
er
Add O
p
enSSH to docs build images
commit
|
commitdiff
|
tree
2020-09-16
Be
r
k Hess
Remove unn
e
cessary c
o
nditi
o
n
in DD
fo
r
ce buffer resizing
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
Fi
x
missing ins
t
alled files for
O
p
e
nCL PME
commit
|
commitdiff
|
tree
2020-09-15
Erik L
i
ndah
l
Fix
m
i
nor warnings noticed by Intel
c
o
mpil
e
rs
commit
|
commitdiff
|
tree
2020-09-15
Arte
m
Zhmuro
v
F
ix VSite
o
ut of
r
ange error messa
g
e
commit
|
commitdiff
|
tree
2020-09-11
Paul Bauer
Remove le
f
tover
data afte
r
refactoring
commit
|
commitdiff
|
tree
2020-09-11
P
a
ul Bauer
Fix doxy
g
en for unuse
d
parameters
.
commit
|
commitdiff
|
tree
2020-09-10
Gill
e
s G
o
uaillardet
f
ix ch
e
ck_assign_inte
r
action
s
_at
o
m()
commit
|
commitdiff
|
tree
2020-09-10
Paul B
a
uer
Minor
f
ix to the printout
f
or
r
e
g
test bu
i
lds
commit
|
commitdiff
|
tree
2020-09-10
A
r
tem Zh
m
u
r
o
v
Use device
informat
i
o
n ob
j
ect
i
nstead o
f
i
d when performing
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Joe Jordan
Replace GMX_AS
S
ERT with assert in vectypes
.
h
commit
|
commitdiff
|
tree
2020-09-09
Artem Zh
m
uro
v
Restore GMX_F
O
RCE_UPDATE_DEFAULT_GPU environment varible
.
.
.
commit
|
commitdiff
|
tree
2020-09-08
Andrey Alekseenko
Fix
c
lang-t
i
d
y
w
arni
n
g
commit
|
commitdiff
|
tree
2020-09-08
A
ndrey A
l
eks
e
enko
Fix "
G
PU
d
etection dea
c
ti
v
ated" message whe
n
it
i
n
.
.
.
commit
|
commitdiff
|
tree
2020-09-07
C
hris
t
ian Blau
Fix clang-format failure in
coordinatetransformation
.
h
commit
|
commitdiff
|
tree
2020-09-07
A
r
t
em
Zhmur
o
v
Fix cl
a
ng-for
m
at
commit
|
commitdiff
|
tree
2020-09-02
Be
r
k Hess
Move listed and wall fo
r
ces
o
ut of
d
o_force_
l
ow
l
e
vel()
commit
|
commitdiff
|
tree
2020-08-27
M
.
Eric
I
rrgang
Use a heap object for in
p
utre
c
in
gmx
:
:Mdrunner::mdrun
n
er()
.
commit
|
commitdiff
|
tree
2020-08-20
Alan Gray
F
ix b
u
g in Lincs GPU setup
commit
|
commitdiff
|
tree
2020-08-17
Mark Abra
h
am
F
ix is
H
ostMemoryPinned for changes
in CUDA 11
.
0
commit
|
commitdiff
|
tree
2020-08-07
Al
a
n G
r
ay
Revert "Modernize STL usage" for fi
x
e
d
CapacityVector
commit
|
commitdiff
|
tree
2020-07-30
M
.
Eric Irrgang
Remove disable
d
test
for superseded
featu
r
e
.
commit
|
commitdiff
|
tree
2020-07-27
Artem Zhmu
r
ov
Fix clang-tidy warn
i
ng
commit
|
commitdiff
|
tree
2020-07-24
Simo
n
Christ
Assertion s
t
ri
n
g and typo fix
commit
|
commitdiff
|
tree
2020-07-07
Christian Blau
Move fi
n
alising rout
i
ne i
n
to mtop
commit
|
commitdiff
|
tree
2020-07-07
Pa
u
l Ba
u
er
Move densityfitting to
its own
d
i
rectory
commit
|
commitdiff
|
tree
2020-07-07
Ke
v
in Boyd
A
dd stri
c
t
e
r
ASAN checks
commit
|
commitdiff
|
tree
2020-06-29
Paul
Bauer
Make
e
veryth
i
ng run on Git
l
ab
infrastructur
e
.
commit
|
commitdiff
|
tree
2020-06-24
Paul Ba
u
er
Fix wa
r
ning
a
b
out needin
g
c
o
nf
i
g
.
h
commit
|
commitdiff
|
tree
2020-06-16
Artem Zhmurov
A
d
d missing end-of-line i
n
the GPU
u
p
d
ate assignment
.
.
.
commit
|
commitdiff
|
tree
2020-06-05
Artem Z
h
mu
r
ov
Mov
e
calculat
i
on of ki
n
etic energy
t
o md_
s
u
p
p
ort
commit
|
commitdiff
|
tree
2020-06-05
Paul
Baue
r
Fix fail
i
ng webpage build
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmurov
Make a
error message
less confusing
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmurov
Upda
t
e th
e
release n
o
tes
commit
|
commitdiff
|
tree
2020-06-03
Berk Hess
Fi
x
m
i
ssing PBC in SH
A
KE
commit
|
commitdiff
|
tree
2020-05-29
Paul Bauer
Add test f
o
r InteractionList
commit
|
commitdiff
|
tree
2020-05-25
Art
e
m
Zhmurov
Remove dependence on t
_
mdato
m
s from GP
U
v
ersion of
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
Artem Zhmurov
Remove
d
ependence on t_mdat
o
ms
from pull cod
e
commit
|
commitdiff
|
tree
2020-05-22
A
rtem
Z
hmurov
Rem
o
ve depe
n
dence
of const
r
aints o
n
t_mdato
m
s
commit
|
commitdiff
|
tree
2020-05-20
Paul Bauer
Fix compile error
s
commit
|
commitdiff
|
tree
2020-05-20
M
.
Eric Irrgang
M
ake sure
i
m
a
g
e
s have /usr/bin/
p
ython
commit
|
commitdiff
|
tree
2020-05-19
Be
r
k Hess
Refactor print_missing_inter
a
ctions()
commit
|
commitdiff
|
tree
2020-05-19
P
aul Baue
r
Remove unnecessar
y
in
c
l
u
des of arrayr
e
f
.
h
commit
|
commitdiff
|
tree
2020-05-11
A
r
tem Zhmurov
R
emove
the duplicat
i
ng note fr
o
m the release notes
commit
|
commitdiff
|
tree
2020-04-29
Artem Zhmurov
Fix the num
b
er of steps chec
k
whe
n
checkpoint is loaded
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraham
Fixed s
e
veral clang-tidy issues
commit
|
commitdiff
|
tree
2020-04-16
Artem
Zhmurov
N
e
w cool
quote
commit
|
commitdiff
|
tree
2020-04-01
Mark Abraha
m
Fix
m
inor
bug w
i
t
h tools time-u
n
i
t
c
o
nversions
commit
|
commitdiff
|
tree
2020-03-25
Artem Zhmur
o
v
Make use
o
f the Dev
i
ceStreamMan
a
ger
commit
|
commitdiff
|
tree
2020-03-20
Artem Z
h
murov
Add OpenCL error reporting to
GPU
r
egi
o
n
t
im
e
r
commit
|
commitdiff
|
tree
2020-03-19
Szilárd Páll
Fix DLB i
n
itia
l
state reportin
g
commit
|
commitdiff
|
tree
2020-03-18
Ma
r
k A
b
raham
Fix unus
e
d var
i
abl
e
i
n
P
M
E OpenCL kernel
commit
|
commitdiff
|
tree
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