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Update instructions in containers.rst
2020-11-24
A
rtem Zhmuro
v
Im
p
rove
h
and
l
ing of CUDA API errors
commit
|
commitdiff
|
tree
2020-11-23
Artem Zhmurov
Ma
k
e corre
s
ponding devic
e
active before ea
c
h Test
D
evice
.
.
.
commit
|
commitdiff
|
tree
2020-11-23
Artem Zhmurov
Separa
t
e VV fi
r
s
t
and second
s
t
eps from MD loop
commit
|
commitdiff
|
tree
2020-11-23
Artem Zhmurov
Re
m
ove coolqu
o
te t
h
at sounds o
f
fen
s
ive without
context
commit
|
commitdiff
|
tree
2020-11-17
A
r
tem Zh
m
urov
Use
lam
b
das to get the list of
P
BC na
m
es from the map
.
.
.
commit
|
commitdiff
|
tree
2020-11-09
A
r
t
e
m Zhmuro
v
Remove sour
c
e file t
h
at is no longer in use
commit
|
commitdiff
|
tree
2020-11-06
Artem Zh
m
u
r
ov
Fix d
o
x
ygen
commen
t
s formattig i
n
upda
t
e
.
h
commit
|
commitdiff
|
tree
2020-11-03
Ar
t
e
m
Z
h
murov
Mak
e
t
he message why GPU
b
onde
d
s are not
available
.
.
.
commit
|
commitdiff
|
tree
2020-10-27
A
rtem
Zhmuro
v
R
emove
u
nused veloci
t
y
scaling
e
num
v
alue
commit
|
commitdiff
|
tree
2020-10-26
Artem Zhmurov
C
l
ear
c
onstraints RM
S
D v
a
lu
e
s upo
n
d
o
mai
n
s r
e
set
commit
|
commitdiff
|
tree
2020-10-22
A
rt
e
m Zhm
u
rov
U
se a
n
d
p
r
o
perly initialize PRN
G
when hardware random
.
.
.
commit
|
commitdiff
|
tree
2020-10-22
A
r
tem Zhmurov
Introduce inter
m
ediate variable so that
compil
e
r will
.
.
.
commit
|
commitdiff
|
tree
2020-10-22
Artem Zhmurov
Fix formatting of
t
he authors list
commit
|
commitdiff
|
tree
2020-10-12
Arte
m
Zhmurov
Fix the seeding of PRNG when it is
u
sed ins
t
ead
of R
G
commit
|
commitdiff
|
tree
2020-10-09
A
r
tem Zhmurov
Cool
q
uote picking can freeze when hardw
a
re ran
d
om
.
.
.
commit
|
commitdiff
|
tree
2020-10-08
Ar
t
em Z
h
mu
r
ov
A
dd Andr
e
y Aleks
e
enko
to the lis
t
of auth
o
r
s
commit
|
commitdiff
|
tree
2020-10-06
Artem Zhmurov
Remove unused canComputeO
n
Gpu(
.
.
.
) f
u
nction from
d
evice
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Artem Zhmu
r
ov
Si
m
plify GPU usage dec
i
sion functi
o
n signatures
commit
|
commitdiff
|
tree
2020-10-06
Artem
Z
hmurov
Use new G
P
U
in
f
ras
t
r
u
ctu
r
e
in MDLi
b
t
ests
commit
|
commitdiff
|
tree
2020-10-01
Artem Zhmurov
Add m
i
ss
i
ng in
c
lude into the tests com
p
arison helper
commit
|
commitdiff
|
tree
2020-09-30
Ar
t
em
Z
h
murov
Restore d
e
structo
r
for GpuTest and gmx_hw
_
info_t
commit
|
commitdiff
|
tree
2020-09-29
Artem Zhmuro
v
Don't use fah_fsync
commit
|
commitdiff
|
tree
2020-09-29
Artem
Z
h
murov
Remove two-stage
initialization i
n
DeviceStream
commit
|
commitdiff
|
tree
2020-09-28
A
r
tem Zhmurov
add detection of C
P
X 53
0
0
w
/ 2FMAs
commit
|
commitdiff
|
tree
2020-09-21
Art
e
m Z
h
murov
Do no
t
r
un PinnedMemo
r
yChe
c
ke
r
Test wh
e
n
t
h
e
re are no
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Artem
Z
h
murov
Move
t
he m
e
ssage to the dep
r
Ecation-policy f
i
l
e
commit
|
commitdiff
|
tree
2020-09-20
Artem Zhmurov
S
e
t
active devic
e
when t
h
e
device stream manager is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Ar
t
e
m Zhm
u
rov
Allow usi
n
g old enviro
n
ment var
i
a
b
les, bu
t
print deprecati
o
n
.
.
.
commit
|
commitdiff
|
tree
2020-09-17
A
rtem Zhm
u
r
o
v
Re
m
ove t
h
e
CPU har
d
ware
c
ontext fro
m
the general
li
s
t
.
.
.
commit
|
commitdiff
|
tree
2020-09-15
Artem Zhmurov
Use
c
o
m
m
o
n
d
evi
c
e context h
e
ader for OpenCL
commit
|
commitdiff
|
tree
2020-09-15
Artem Zhmurov
Fix VSite out of range er
r
or
messa
g
e
commit
|
commitdiff
|
tree
2020-09-14
Artem
Z
hmu
r
ov
Use common device
context header
f
or OpenCL
commit
|
commitdiff
|
tree
2020-09-11
Art
e
m Zhmurov
D
efine
s
t
ubs for GPU data struc
t
ures
i
n SYCL to make
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Artem Zhmurov
Use common d
e
vic
e
c
o
n
t
ex
t
header for OpenCL
commit
|
commitdiff
|
tree
2020-09-10
Artem
Zh
m
urov
Use device in
f
o
rmation
object
i
nstead of id when
p
erforming
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Ar
t
em
Zhm
u
rov
Unify more fu
n
ctions in CUDA and
O
penCL implementation
s
.
.
.
commit
|
commitdiff
|
tree
2020-09-09
Artem Zhmurov
R
e
s
t
ore G
M
X_FORCE_UPDATE_DEFAULT_GP
U
environment
vari
b
le
.
.
.
commit
|
commitdiff
|
tree
2020-09-07
Artem Zhmurov
R
e
m
o
ve
i
n-body co
m
ment fr
o
m i
n
i
t
_force
r
ec
(
.
.
.
) funct
i
o
n
commit
|
commitdiff
|
tree
2020-09-07
A
rtem Zhm
u
rov
Fix clang-format
commit
|
commitdiff
|
tree
2020-09-07
Art
e
m Zhmu
r
ov
Acc
e
ss the dev
i
c
e statu
s
d
irec
t
ly, remove the
getter
commit
|
commitdiff
|
tree
2020-08-24
A
rtem Zhmuro
v
Mo
v
e G
P
U
d
evices management into
h
ar
d
ware subfolder
commit
|
commitdiff
|
tree
2020-08-14
Artem Zh
m
urov
F
i
x DeviceStreamManage
r
te
s
ts
commit
|
commitdiff
|
tree
2020-07-29
Artem Zhmu
r
ov
R
e
vert c++-1
7
feat
u
res tha
t
are not supp
o
r
t
ed by CU
D
A
.
.
.
commit
|
commitdiff
|
tree
2020-07-29
Artem Z
h
m
uro
v
Revert c++-17 features that a
r
e
n
ot suppo
r
ted by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
Artem Zhmurov
Fix clang-tidy warning
commit
|
commitdiff
|
tree
2020-07-15
Artem Zhmuro
v
Fix the
suspicious string literal error in GPU sta
t
us
.
.
.
commit
|
commitdiff
|
tree
2020-07-07
A
r
te
m
Z
hmurov
Make cl_nbparam into
a
s
truc
t
commit
|
commitdiff
|
tree
2020-06-26
Ar
t
em Zhmurov
Make h
o
lder for s
i
mulation conf
i
guration
commit
|
commitdiff
|
tree
2020-06-25
Artem Zhmurov
Make cl_nbparam
into
a
struct
commit
|
commitdiff
|
tree
2020-06-24
Artem Zhmurov
Fix mi
n
or nit-picks
commit
|
commitdiff
|
tree
2020-06-22
Art
e
m
Z
hmurov
Remove DeviceStream incl
u
d
e from G
P
U trai
t
s
commit
|
commitdiff
|
tree
2020-06-16
Artem Zhmurov
Ad
d
missing e
n
d
-
o
f
-line
i
n t
h
e
GPU update ass
i
gn
m
ent
.
.
.
commit
|
commitdiff
|
tree
2020-06-12
Artem Z
h
mur
o
v
Repl
a
c
e
compile_cpp_as_cuda(
.
.
.
) with
CUDA
r
untime
.
.
.
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmurov
Make SD stu
f
f
privat
e
for update
.
c
pp
commit
|
commitdiff
|
tree
2020-06-09
Art
e
m Zhmurov
Make SD
s
tu
f
f private for update
.
cpp
commit
|
commitdiff
|
tree
2020-06-08
Arte
m
Zhmu
r
o
v
Move constraint
s
related
logic to constrain
t
s file
commit
|
commitdiff
|
tree
2020-06-08
A
rtem
Zh
m
urov
Unif
y
VdW an
d
Electrostat
i
c kernel enumerations in
.
.
.
commit
|
commitdiff
|
tree
2020-06-05
Artem Zhmurov
Move
c
a
lculation of kine
t
ic energy to m
d
_s
u
p
por
t
commit
|
commitdiff
|
tree
2020-06-05
Artem Zhmurov
Make a error mes
s
a
g
e less confusing
commit
|
commitdiff
|
tree
2020-06-04
A
rt
e
m Zhmurov
Make a error message les
s
confusing
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmuro
v
Update
t
he re
l
e
a
se not
e
s
commit
|
commitdiff
|
tree
2020-06-04
Art
e
m Zhm
u
r
o
v
C
ool quote
commit
|
commitdiff
|
tree
2020-05-29
A
r
tem
Z
hmurov
Unify initiali
z
atio
n
o
f
GPU
and CPU SETTLE
commit
|
commitdiff
|
tree
2020-05-26
Artem Zhmurov
Remove the depend
e
nce on Constraints object on t_mdat
o
ms
commit
|
commitdiff
|
tree
2020-05-25
Art
e
m Zhmurov
Remove dependen
c
e
on t_mdatoms from GPU
version of
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
Artem Zhmuro
v
Remove de
p
endence o
n
t_
m
datoms from pull code
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhmur
o
v
Re
m
ove
dependence of con
s
traints
o
n
t_mdatoms
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhmurov
R
e
move depend
e
nce of constraints
on
t_mdatoms
commit
|
commitdiff
|
tree
2020-05-15
A
r
tem Zhmurov
Unify CUDA an
d
OpenCL lookup-
t
able
creation
commit
|
commitdiff
|
tree
2020-05-11
A
r
tem Zhmuro
v
Remove the d
u
pl
i
c
ating n
o
te from t
h
e release notes
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhmurov
Unify CUDA and Open
C
L lo
o
kup-tab
l
e creation
commit
|
commitdiff
|
tree
2020-05-05
A
r
tem Zhmu
r
o
v
Uni
f
y CUD
A
a
n
d
OpenCL
lookup-table creation
commit
|
commitdiff
|
tree
2020-05-04
Ar
t
e
m
Zhmurov
Uni
f
y CUDA and
O
p
enCL looku
p
-
t
a
ble creatio
n
commit
|
commitdiff
|
tree
2020-04-29
Artem
Z
h
mu
r
o
v
Fix the number of st
e
ps check wh
e
n c
h
eckpoint is loa
d
ed
commit
|
commitdiff
|
tree
2020-04-27
A
rtem Zhmurov
Fix the re
m
ov
a
l o
f
COM velo
c
ity
i
n case of GPU update
commit
|
commitdiff
|
tree
2020-04-27
Ar
t
em Zhmurov
M
o
ve PBC
set
u
p ou
t
of th
e
launchKerne
l
(
.
.
.
) in GP
U
.
.
.
commit
|
commitdiff
|
tree
2020-04-20
Ar
t
em Zhmurov
F
i
x the
n
u
m
ber
o
f step
s
chec
k
when checkpoint is
loaded
commit
|
commitdiff
|
tree
2020-04-16
A
r
tem Zhmurov
New
c
ool quote
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmur
o
v
Unify CUDA and OpenCL lo
o
k
up-table creation
commit
|
commitdiff
|
tree
2020-03-25
Ar
t
e
m Zhmuro
v
Make use of the DeviceStreamManage
r
commit
|
commitdiff
|
tree
2020-03-23
Artem Zhmurov
Introduce DeviceS
t
re
a
mManager
commit
|
commitdiff
|
tree
2020-03-20
Artem Zh
m
uro
v
Add OpenCL erro
r
rep
o
r
t
ing to GPU region timer
commit
|
commitdiff
|
tree
2020-03-20
Artem
Z
hmurov
Smal
l
fixes to the DeviceStream
commit
|
commitdiff
|
tree
2020-03-19
Arte
m
Zhmurov
Store Devic
e
I
n
f
ormation
i
n
side
t
he
D
eviceC
o
n
tex
t
class
commit
|
commitdiff
|
tree
2020-03-19
Artem
Zhm
u
r
o
v
P
ass
D
evi
c
eContext
instead of GPU r
u
n
t
ime data when
.
.
.
commit
|
commitdiff
|
tree
2020-03-18
Artem Z
h
m
u
rov
M
ak
e
s
o
m
e
dox
y
gen errors more clear
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
Combine in
i
tializ
a
tion r
o
utines for GP
U
s a
s
sig
n
ed
to
.
.
.
commit
|
commitdiff
|
tree
2020-03-13
Artem
Z
hmurov
R
e
move stream from G
P
U kernel
l
aun
c
h conf
i
g
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
Use DeviceStream ini
t
(
.
.
.
) function to
c
r
e
ate streams
commit
|
commitdiff
|
tree
2020-03-13
Artem
Zhmurov
Mak
e
DeviceStre
a
m into a
cla
s
s
commit
|
commitdiff
|
tree
2020-03-11
Artem Zhmurov
Fix t
h
e post
-
submit fail
u
r
es
commit
|
commitdiff
|
tree
2020-03-11
Arte
m
Zhmurov
Take o
v
er management of
O
penC
L
cont
e
xt fr
o
m PME and
.
.
.
commit
|
commitdiff
|
tree
2020-03-10
Art
e
m Zhmu
r
ov
Use init(
.
.
)
f
u
n
ctio
n
to
b
uild
Dev
i
ceConte
x
t
commit
|
commitdiff
|
tree
2020-03-09
A
rtem Zh
m
u
r
ov
M
a
k
e DeviceContex
t
into a proper clas
s
commit
|
commitdiff
|
tree
2020-03-05
Art
e
m
Z
hm
u
rov
F
i
nalize renaming of bEnerV
i
r
to c
o
mputeEnerg
y
A
n
dViri
a
l
commit
|
commitdiff
|
tree
2020-03-04
Art
e
m
Z
hmurov
D
o n
o
t count
P
M
E only rank when i
n
itializi
n
g NBN
X
M
commit
|
commitdiff
|
tree
2020-03-03
Artem Zhm
u
rov
Move the PmePPComm
G
p
u
initializatio
n
from fo
r
cerec
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Ar
t
e
m
Zhmur
o
v
U
p
d
a
te
t
he message on whether
u
pdat
e
and constrain
t
s
.
.
.
commit
|
commitdiff
|
tree
2020-02-25
Artem Zhmurov
Fix the RVec to float3
c
o
n
version
test
commit
|
commitdiff
|
tree
2020-02-22
Artem
Z
hmuro
v
Add mi
s
sing header and disable fail
i
ng test
commit
|
commitdiff
|
tree
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