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Make corresponding device active before each TestDevice is created
2020-11-23
Arte
m
Z
h
murov
Make correspon
d
ing dev
i
ce active before each TestD
e
vice
.
.
.
commit
|
commitdiff
|
tree
2020-11-23
A
r
tem
Zhmurov
R
emove c
o
o
l
qu
o
t
e
t
hat sound
s
offens
i
ve without c
o
n
t
e
xt
commit
|
commitdiff
|
tree
2020-11-09
A
rtem Zhmurov
Remove source file that is no longer in use
commit
|
commitdiff
|
tree
2020-11-06
Art
e
m Zhmurov
Fix doxygen comments formattig i
n
upd
a
t
e
.
h
commit
|
commitdiff
|
tree
2020-11-03
Artem
Z
hmurov
Make the message why
G
PU
bondeds are not available
.
.
.
commit
|
commitdiff
|
tree
2020-10-27
Artem Zhmur
o
v
Remove unu
s
ed velocity sc
a
ling enum value
commit
|
commitdiff
|
tree
2020-10-26
Artem Zhmurov
Clear
constr
a
ints
RMSD values upon do
m
a
i
ns re
s
et
commit
|
commitdiff
|
tree
2020-10-22
Artem Zh
m
urov
Introduce i
n
termediate variable
so that com
p
iler will
.
.
.
commit
|
commitdiff
|
tree
2020-10-22
Artem Zhmu
r
ov
Fix formatting of the
authors list
commit
|
commitdiff
|
tree
2020-10-12
Artem Zhmurov
Fix the se
e
d
i
ng of PRNG
when it is used
instead o
f
RG
commit
|
commitdiff
|
tree
2020-10-09
Artem Z
h
m
u
rov
Cool
q
uote pickin
g
can fre
e
ze w
h
en hardware r
a
ndom
.
.
.
commit
|
commitdiff
|
tree
2020-10-08
Artem
Z
hmurov
A
dd Andrey Alek
s
ee
n
k
o
to
t
h
e list
o
f
a
u
t
ho
r
s
commit
|
commitdiff
|
tree
2020-10-06
Artem Zhm
u
ro
v
Remove u
n
used canComp
u
teOnGpu(
.
.
.
) function fr
o
m device
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
A
r
tem Zhmurov
Simplify GPU usage de
c
i
sio
n
functio
n
signatures
commit
|
commitdiff
|
tree
2020-10-06
Ar
t
em Z
h
murov
U
s
e new
G
PU i
n
frastr
u
ctur
e
i
n
MDLib tes
t
s
commit
|
commitdiff
|
tree
2020-10-01
Artem Zhmurov
Add
m
is
s
ing
includ
e
int
o
the test
s
comparison
hel
p
er
commit
|
commitdiff
|
tree
2020-09-30
Artem
Zhmur
o
v
R
estore destructor for GpuTest an
d
g
mx_hw_info_t
commit
|
commitdiff
|
tree
2020-09-29
Artem Zh
m
urov
D
o
n't
u
se fah_fsyn
c
commit
|
commitdiff
|
tree
2020-09-29
A
r
tem Zhmurov
Remov
e
two-stage initiali
z
ation
i
n DeviceStream
commit
|
commitdiff
|
tree
2020-09-28
A
r
tem Zhmu
r
o
v
add detect
i
on of C
P
X 5300 w
/
2FMAs
commit
|
commitdiff
|
tree
2020-09-21
Ar
t
em
Z
h
mu
r
ov
Do not run Pinne
d
M
e
moryCheckerTest w
h
e
n
there are no
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
A
r
t
em Zhmur
o
v
Move the message t
o
the d
e
prEcatio
n
-
poli
c
y
f
i
le
commit
|
commitdiff
|
tree
2020-09-20
Art
e
m Zhmurov
Set active device w
h
en t
h
e device s
t
re
a
m manager is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem
Z
h
murov
All
o
w
using old environment variables, but
p
ri
n
t deprecation
.
.
.
commit
|
commitdiff
|
tree
2020-09-17
Artem Zhmu
r
ov
Remove
t
he C
P
U hardware
c
ontext from
t
he general
l
is
t
.
.
.
commit
|
commitdiff
|
tree
2020-09-15
Artem Zhmurov
Use com
m
o
n device context header for Ope
n
CL
commit
|
commitdiff
|
tree
2020-09-15
Ar
t
em Zhmuro
v
Fix VSi
t
e o
u
t
o
f
range
erro
r
mes
s
a
ge
commit
|
commitdiff
|
tree
2020-09-14
Artem
Z
hmurov
Use comm
o
n d
e
v
ice context header fo
r
OpenCL
commit
|
commitdiff
|
tree
2020-09-11
Art
e
m
Zhmurov
D
e
fine stubs
for
G
PU data structure
s
in SYCL to m
a
ke
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Artem Z
h
mu
r
ov
Use
c
ommon device contex
t
header for
O
p
e
n
CL
commit
|
commitdiff
|
tree
2020-09-10
Artem
Z
hmur
o
v
Use device
informat
i
on object
instea
d
of id
when perf
o
rmi
n
g
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Artem Zhmurov
U
n
ify more functi
o
n
s
in CUD
A
and Ope
n
CL imp
l
ement
a
ti
o
ns
.
.
.
commit
|
commitdiff
|
tree
2020-09-09
A
r
tem Zhmurov
Rest
o
re GMX_FORCE_UPDATE_DEF
A
ULT_GPU environment varible
.
.
.
commit
|
commitdiff
|
tree
2020-09-07
A
rtem Zhmurov
Remove in-bo
d
y c
o
mment from
init_
f
orc
e
rec(
.
.
.
) function
commit
|
commitdiff
|
tree
2020-09-07
Art
e
m Zhmurov
Fix clang-format
commit
|
commitdiff
|
tree
2020-09-07
A
r
t
e
m Zhmurov
Acce
s
s the d
e
vice status directly
,
r
emo
v
e the getter
commit
|
commitdiff
|
tree
2020-08-24
Artem Zhmurov
Mov
e
G
PU devices
m
a
nagement into hardwar
e
subfo
l
der
commit
|
commitdiff
|
tree
2020-08-14
Artem Zhmu
r
ov
Fix DeviceStreamManager tests
commit
|
commitdiff
|
tree
2020-07-29
Art
e
m Zhmur
o
v
Revert
c++-17 featur
e
s that are not su
p
ported
by CU
D
A
.
.
.
commit
|
commitdiff
|
tree
2020-07-29
Artem
Z
hmurov
Rever
t
c
++-17 features tha
t
a
r
e
not support
e
d by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
Artem
Zh
m
urov
Fix c
l
a
n
g-tidy war
n
ing
commit
|
commitdiff
|
tree
2020-07-15
Artem Zhmu
r
ov
Fix the suspici
o
us string
l
i
t
eral error in
G
PU status
.
.
.
commit
|
commitdiff
|
tree
2020-07-07
Ar
t
em Zhmurov
Mak
e
cl
_
nbparam into a struct
commit
|
commitdiff
|
tree
2020-06-26
Artem Zhmurov
Ma
k
e hold
e
r f
o
r si
m
ulation configuration
commit
|
commitdiff
|
tree
2020-06-25
Artem
Z
hmurov
Make
cl_nbparam into a struct
commit
|
commitdiff
|
tree
2020-06-24
Artem Z
h
murov
Fi
x
minor nit-
p
i
cks
commit
|
commitdiff
|
tree
2020-06-22
A
rtem Zhmurov
Remove
DeviceStr
e
a
m
include from
G
PU traits
commit
|
commitdiff
|
tree
2020-06-16
Artem Zhmurov
A
dd mi
s
sing end-of-line in the
G
P
U
u
p
date assig
n
ment
.
.
.
commit
|
commitdiff
|
tree
2020-06-12
Art
e
m Zhmu
r
o
v
Re
p
lace c
o
mpile_cpp_
a
s
_cuda(
.
.
.
) with CUDA runti
m
e
.
.
.
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmurov
Make
S
D stuff pri
v
ate for u
p
dat
e
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
Arte
m
Zhm
u
r
ov
Ma
k
e SD
s
tuff priv
a
te for update
.
cp
p
commit
|
commitdiff
|
tree
2020-06-08
Art
e
m Zhmurov
Move c
o
nst
r
ai
n
t
s related logic t
o
constraints file
commit
|
commitdiff
|
tree
2020-06-08
A
r
t
em
Zhmurov
Unify Vd
W
an
d
Electrostatic kernel
e
numeratio
n
s in
.
.
.
commit
|
commitdiff
|
tree
2020-06-05
Artem Zhmurov
Move c
a
lculation of kineti
c
energy to m
d
_suppo
r
t
commit
|
commitdiff
|
tree
2020-06-05
Artem Zhmurov
Make a
e
rror messa
g
e les
s
c
o
n
f
using
commit
|
commitdiff
|
tree
2020-06-04
Art
e
m Zhmu
r
ov
Ma
k
e a error message less confusing
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhm
u
rov
Upd
a
t
e
the release notes
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmurov
C
oo
l
quo
t
e
commit
|
commitdiff
|
tree
2020-05-29
Artem
Z
hm
u
rov
Unify initializatio
n
of GPU and CPU
SETTLE
commit
|
commitdiff
|
tree
2020-05-26
Artem
Zh
m
urov
Re
m
o
v
e t
h
e dependence on Constraints object o
n
t_mdat
o
m
s
commit
|
commitdiff
|
tree
2020-05-25
Artem Zhmurov
Remove dep
e
nd
e
nce on t_mdatoms from GPU ver
s
ion
o
f
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
Artem Zhmurov
Re
m
ove depen
d
en
c
e
on t_mdatoms from pull
co
d
e
commit
|
commitdiff
|
tree
2020-05-22
Ar
t
em Zhmurov
R
e
move depen
d
ence
o
f
c
onstraints on t_mdato
m
s
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhmurov
Remove dep
e
ndenc
e
of constr
a
ints on
t
_mdatoms
commit
|
commitdiff
|
tree
2020-05-15
Arte
m
Zhmurov
Unify CUDA and
O
penCL lookup-tab
l
e crea
t
ion
commit
|
commitdiff
|
tree
2020-05-11
Ar
t
e
m
Z
h
murov
Remove the dup
l
icating note fro
m
t
h
e rele
a
se
n
o
t
es
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhmur
o
v
U
n
ify CUDA and OpenCL looku
p
-table creation
commit
|
commitdiff
|
tree
2020-05-05
Art
e
m Zhmuro
v
Unify CUDA
a
nd Ope
n
C
L lookup-
t
able crea
t
i
o
n
commit
|
commitdiff
|
tree
2020-05-04
Artem Zhmuro
v
Uni
f
y CU
D
A and
Op
e
nCL l
o
ok
u
p-table creation
commit
|
commitdiff
|
tree
2020-04-29
A
rte
m
Zhmurov
Fix th
e
number of steps
check when checkpo
i
nt
i
s loaded
commit
|
commitdiff
|
tree
2020-04-27
Artem
Zh
m
ur
o
v
Fix the removal of
C
OM
velocity in case
o
f GPU updat
e
commit
|
commitdiff
|
tree
2020-04-27
Artem Zhm
u
ro
v
M
ove PBC setup o
u
t of t
h
e launchKernel(
.
.
.
)
i
n
GPU
.
.
.
commit
|
commitdiff
|
tree
2020-04-20
A
r
t
em Zhmurov
Fi
x
the number of steps ch
e
ck whe
n
c
h
eckpoint is loaded
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmurov
New c
o
o
l
qu
o
t
e
commit
|
commitdiff
|
tree
2020-04-16
A
r
tem Zhmurov
Uni
f
y CU
D
A
a
nd OpenCL l
o
o
k
up-table creation
commit
|
commitdiff
|
tree
2020-03-25
Artem Zhmu
r
ov
Make use
of the D
e
viceSt
r
ea
m
Ma
n
ager
commit
|
commitdiff
|
tree
2020-03-23
A
rtem
Zhmurov
Introduce DeviceStrea
m
Ma
n
ager
commit
|
commitdiff
|
tree
2020-03-20
A
r
te
m
Zhmurov
Add OpenCL error rep
o
rting to GPU re
g
ion timer
commit
|
commitdiff
|
tree
2020-03-20
Ar
t
em Z
h
murov
Sm
a
ll fixes to
the DeviceStream
commit
|
commitdiff
|
tree
2020-03-19
A
r
tem Zhmurov
S
tore DeviceInform
a
tion insid
e
the Devi
c
eContext cl
a
ss
commit
|
commitdiff
|
tree
2020-03-19
Artem Zhm
u
rov
Pass
De
v
iceContext instead of GPU runti
m
e data when
.
.
.
commit
|
commitdiff
|
tree
2020-03-18
Artem Zhmurov
Make som
e
doxygen errors more clear
commit
|
commitdiff
|
tree
2020-03-13
Artem
Z
h
murov
Combine ini
t
ialization routi
n
es for
G
PUs assigned
to
.
.
.
commit
|
commitdiff
|
tree
2020-03-13
A
rtem Zhmurov
R
emove s
t
r
eam from GPU kernel launch config
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
Use DeviceStream
i
nit(
.
.
.
) function
t
o create
s
treams
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
Make DeviceStre
a
m
into a class
commit
|
commitdiff
|
tree
2020-03-11
A
rtem
Z
hmu
r
ov
Fix the po
s
t
-submit failures
commit
|
commitdiff
|
tree
2020-03-11
Ar
t
em Zhmurov
Take over management
of Ope
n
CL context
f
rom PME and
.
.
.
commit
|
commitdiff
|
tree
2020-03-10
Ar
t
em
Zhmurov
Us
e
init(
.
.
) functi
o
n
to bu
i
ld
D
ev
i
ceContext
commit
|
commitdiff
|
tree
2020-03-09
A
rt
e
m Zhmurov
M
ake
D
eviceContext into a pr
o
per clas
s
commit
|
commitdiff
|
tree
2020-03-05
Ar
t
em Zhmurov
Finalize rena
m
ing of
bEnerVir
to
computeEnergyA
n
dVi
r
ial
commit
|
commitdiff
|
tree
2020-03-04
A
r
tem Zhmurov
Do not count
P
ME onl
y
rank when initializing NBNX
M
commit
|
commitdiff
|
tree
2020-03-03
Artem Zhmurov
Mo
v
e the Pme
P
PCommGpu initializa
t
ion from forcerec
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Artem Zhmu
r
ov
U
p
date th
e
messa
g
e o
n
whether
u
pdate
and constrain
t
s
.
.
.
commit
|
commitdiff
|
tree
2020-02-25
Artem Z
h
mur
o
v
Fi
x
the RVec
to
f
loat3 conver
s
ion
test
commit
|
commitdiff
|
tree
2020-02-22
Artem Zhmurov
A
dd mis
s
ing
header and disa
b
le failing test
commit
|
commitdiff
|
tree
2020-02-21
Artem Zhmurov
Refactor and
e
nable RVec to float
conversion test
commit
|
commitdiff
|
tree
2020-02-20
Ar
t
em Zhmurov
D
o
not cal
l
PME GPU build
e
r in CPU code pa
t
hs
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmurov
U
s
e
G
ROMACS wrappers for
EXPEC
T
_
T
HROW/NO_THROW i
n
P
ME
.
.
.
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmu
r
ov
Use CUDA flo
a
t3 vector t
y
p
e inst
e
ad
of fvec i
n
GPU
.
.
.
commit
|
commitdiff
|
tree
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