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Use common device context header for OpenCL
2020-09-14
Artem Zhmurov
Use co
m
mon device conte
x
t header
for OpenCL
commit
|
commitdiff
|
tree
2020-09-11
Artem Zhmuro
v
Define st
u
bs for GPU da
t
a st
r
uctures
i
n
S
YCL to ma
k
e
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
A
rtem Zh
m
urov
Use c
o
mmon device
c
ont
e
x
t
h
eader
f
o
r
OpenC
L
commit
|
commitdiff
|
tree
2020-09-10
Artem Zhmurov
Use dev
i
ce in
f
ormation object
i
nstead
of id whe
n
performing
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
A
rtem Zh
m
uro
v
Unify
m
ore functions in CUDA and OpenCL
im
p
lement
a
tions
.
.
.
commit
|
commitdiff
|
tree
2020-09-09
Artem
Zhmurov
Restor
e
G
MX_FORCE_UPDATE_DEF
A
ULT_GPU environment varible
.
.
.
commit
|
commitdiff
|
tree
2020-09-07
Ar
t
e
m Zhmurov
Remove i
n
-body comment
f
r
o
m init_f
o
r
c
erec(
.
.
.
) f
u
nction
commit
|
commitdiff
|
tree
2020-09-07
A
r
tem Zhmu
r
ov
Fix clang-format
commit
|
commitdiff
|
tree
2020-09-07
A
rtem
Zhmurov
A
cc
e
ss th
e
device status directly,
r
emove the
gett
e
r
commit
|
commitdiff
|
tree
2020-08-24
Art
e
m
Zhmurov
Mo
v
e GPU
d
e
vices manage
m
e
n
t into hardw
a
re subfolder
commit
|
commitdiff
|
tree
2020-08-14
Artem Zhmurov
Fix DeviceStr
e
amManager tests
commit
|
commitdiff
|
tree
2020-07-29
Ar
t
e
m
Zhmurov
Revert c++-17
f
ea
t
ures
t
ha
t
are not supported by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-29
Artem
Zhmurov
Revert
c++-17 f
e
atures
that are not suppo
r
t
ed b
y
CU
D
A
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
A
r
t
em Z
h
murov
F
i
x clang-tidy warning
commit
|
commitdiff
|
tree
2020-07-15
Artem Z
h
m
urov
Fix the suspicio
u
s strin
g
literal erro
r
in GPU statu
s
.
.
.
commit
|
commitdiff
|
tree
2020-07-07
Ar
t
em Zhmurov
Make cl_nbparam into a
s
t
ruct
commit
|
commitdiff
|
tree
2020-06-26
Artem Zhmurov
Ma
k
e
h
o
lder for simulation
c
o
n
figuration
commit
|
commitdiff
|
tree
2020-06-25
Arte
m
Zhmurov
Make cl_
n
bparam in
t
o a
struct
commit
|
commitdiff
|
tree
2020-06-24
Artem Zhmurov
F
i
x mino
r
nit
-
pick
s
commit
|
commitdiff
|
tree
2020-06-22
A
r
te
m
Zh
m
ur
o
v
Rem
o
ve DeviceStream
include from GPU t
r
a
i
t
s
commit
|
commitdiff
|
tree
2020-06-16
Artem Z
h
murov
Add missing end-of-line
i
n the GPU update assign
m
ent
.
.
.
commit
|
commitdiff
|
tree
2020-06-12
Arte
m
Zhmurov
Repl
a
ce
c
ompile_cpp_as_cuda(
.
.
.
) with CUDA runtime
.
.
.
commit
|
commitdiff
|
tree
2020-06-09
Ar
t
em
Z
h
murov
Make S
D
st
u
ff
p
r
ivate for update
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmurov
M
ake SD s
t
uff private for
up
d
ate
.
cpp
commit
|
commitdiff
|
tree
2020-06-08
Artem Zhmurov
Move con
s
tra
i
n
t
s
relate
d
logic
to constr
a
int
s
file
commit
|
commitdiff
|
tree
2020-06-08
Artem Zhm
u
r
o
v
Unify Vd
W
and Electrostat
i
c kerne
l
enumer
a
ti
o
n
s
in
.
.
.
commit
|
commitdiff
|
tree
2020-06-05
Artem Zh
m
urov
Move calculation of kinetic
e
n
e
r
gy to md_support
commit
|
commitdiff
|
tree
2020-06-05
Artem
Zhmuro
v
Make a error message l
e
ss
confus
i
ng
commit
|
commitdiff
|
tree
2020-06-04
A
r
t
e
m Zhmu
r
ov
Make
a er
r
o
r
messa
g
e less confusing
commit
|
commitdiff
|
tree
2020-06-04
A
rtem Zhm
u
ro
v
Up
d
ate t
h
e
release not
e
s
commit
|
commitdiff
|
tree
2020-06-04
Artem Z
h
mur
o
v
Cool quote
commit
|
commitdiff
|
tree
2020-05-29
Artem Zhmuro
v
Unify initia
l
ization of GPU and CPU S
E
TTLE
commit
|
commitdiff
|
tree
2020-05-26
A
rtem Zhm
u
rov
R
emove th
e
dependence on
C
ons
t
raints object
o
n t_mdat
o
ms
commit
|
commitdiff
|
tree
2020-05-25
A
r
t
e
m Zh
m
urov
Remo
v
e de
p
endence
o
n
t_mdatoms from GPU versi
o
n of
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
Artem Zh
m
urov
Rem
o
ve depen
d
e
nce on t_m
d
ato
m
s
f
rom pull code
commit
|
commitdiff
|
tree
2020-05-22
Artem Zh
m
urov
Remove
d
ependenc
e
o
f c
o
nstraints on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhmu
r
ov
Remove
depen
d
enc
e
of co
n
straints on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-15
Artem Zhmurov
U
n
ify CUDA and OpenCL lookup-tab
l
e creation
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhmu
r
ov
R
e
move the duplicating n
o
t
e from the
r
elea
s
e n
o
t
e
s
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhmurov
Unify CUDA and OpenCL lo
o
kup-tab
l
e creation
commit
|
commitdiff
|
tree
2020-05-05
A
rtem Z
h
murov
Unif
y
CUDA a
n
d OpenCL
looku
p
-
table creation
commit
|
commitdiff
|
tree
2020-05-04
Ar
t
em Zhmurov
Unify CUDA and
OpenCL
l
ookup-tab
l
e
creation
commit
|
commitdiff
|
tree
2020-04-29
Artem Zhmurov
Fix the nu
m
ber of
steps chec
k
when checkpoint is
lo
a
ded
commit
|
commitdiff
|
tree
2020-04-27
Artem Zhmurov
Fix the remov
a
l of
COM velo
c
i
t
y in
c
a
s
e of GPU update
commit
|
commitdiff
|
tree
2020-04-27
Artem Z
h
muro
v
Move
P
B
C
setup out of
t
he launchKernel(
.
.
.
) in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-04-20
Artem Zhmurov
Fix the n
u
mber of steps check wh
e
n
checkpoint is loaded
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmurov
N
e
w
c
o
o
l quote
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmurov
Unify CU
D
A and Ope
n
C
L look
u
p-table cre
a
ti
o
n
commit
|
commitdiff
|
tree
2020-03-25
A
r
tem Zhmurov
Mak
e
use
o
f
the D
e
viceSt
r
ea
m
M
anager
commit
|
commitdiff
|
tree
2020-03-23
Artem Zhmu
r
o
v
Introd
u
c
e
Dev
i
ceStrea
m
M
anager
commit
|
commitdiff
|
tree
2020-03-20
A
r
tem Zhmur
o
v
Add OpenCL error reporting to GPU region timer
commit
|
commitdiff
|
tree
2020-03-20
Artem Zhmurov
Sma
l
l
f
ixes t
o
the DeviceStr
e
a
m
commit
|
commitdiff
|
tree
2020-03-19
Artem Zhm
u
rov
S
t
or
e
DeviceIn
f
ormation inside the DeviceC
o
nte
x
t cla
s
s
commit
|
commitdiff
|
tree
2020-03-19
A
rtem Zhmurov
Pass DeviceC
o
ntext instead
o
f GPU runtime
d
ata
w
hen
.
.
.
commit
|
commitdiff
|
tree
2020-03-18
Ar
t
em
Z
h
murov
Mak
e
some doxygen error
s
m
o
re
c
lea
r
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmur
o
v
Co
m
bine initialization routines for GPUs assigned t
o
.
.
.
commit
|
commitdiff
|
tree
2020-03-13
Artem
Zhmurov
Remove stream
from GPU kernel la
u
nch c
o
nfig
commit
|
commitdiff
|
tree
2020-03-13
Ar
t
em
Zhmurov
Use
D
evice
S
trea
m
init(
.
.
.
) func
t
ion
to create
s
tr
e
ams
commit
|
commitdiff
|
tree
2020-03-13
Ar
t
em Zhmurov
Make
D
eviceStream into a
c
lass
commit
|
commitdiff
|
tree
2020-03-11
Artem Zhmurov
Fix the post
-
submit failures
commit
|
commitdiff
|
tree
2020-03-11
Artem
Z
h
murov
Ta
k
e
over management of Op
e
nCL context from
PME a
n
d
.
.
.
commit
|
commitdiff
|
tree
2020-03-10
Artem Zhmurov
Use
init
(
.
.
) function
to b
u
ild DeviceContext
commit
|
commitdiff
|
tree
2020-03-09
Artem
Zhmurov
Make D
e
viceContext
i
nto a proper cl
a
ss
commit
|
commitdiff
|
tree
2020-03-05
Ar
t
em Zhmuro
v
Fi
n
alize renaming of bEnerVir to
c
o
mp
u
teEnergyA
n
dVirial
commit
|
commitdiff
|
tree
2020-03-04
Artem Zhmurov
Do not count P
M
E on
l
y rank
w
hen initia
l
izing NBNXM
commit
|
commitdiff
|
tree
2020-03-03
Artem Zhm
u
rov
Move the PmePPCommGpu initialization
f
rom f
o
rcerec
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
A
r
tem Zhmurov
U
p
d
a
te the message on whether u
p
date
a
n
d constraints
.
.
.
commit
|
commitdiff
|
tree
2020-02-25
A
rtem Zhmuro
v
Fix
the RVe
c
to float3 conversio
n
te
s
t
commit
|
commitdiff
|
tree
2020-02-22
Artem
Z
h
murov
Add mi
s
sing header an
d
disable failing test
commit
|
commitdiff
|
tree
2020-02-21
Artem Z
h
murov
Refactor and
e
nable RVe
c
to f
l
oat co
n
version test
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmurov
Do
n
ot call PM
E
G
P
U
builder in CPU code paths
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmurov
U
s
e
GROMACS wrappers f
o
r EXPE
C
T_THROW/NO_THROW in PME
.
.
.
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmurov
Use CUDA float3
vector type instead of
fvec
in
GPU
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
A
rtem
Zhmurov
Clean
u
p
trivial fun
c
t
ion an
d
duplicating macr
o
se
s
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Ar
t
e
m
Zhmurov
F
i
x t
h
e
nightly failure
commit
|
commitdiff
|
tree
2020-02-08
A
rtem
Z
h
murov
Temporary
disable RVec->float3
c
on
v
e
r
sion test
t
o
fix
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
Artem Z
h
murov
Use RVec inst
e
ad of fl
o
at
f
or x
,
v and f device buffers
commit
|
commitdiff
|
tree
2020-02-06
A
rtem Zhmur
o
v
Mo
v
e
D
evi
c
eInfo into GPU traits
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmur
o
v
Make Ope
n
CL De
v
iceV
e
ndor
into enum class and mo
v
e
to
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmurov
M
o
ve non-bond
e
d
ini
t
ialization out o
f
t
he forcerec
commit
|
commitdiff
|
tree
2020-02-05
Artem Z
h
murov
Fix typo in a
n
d remove
a
c
o
uple of dupl
i
cates from
.
.
.
commit
|
commitdiff
|
tree
2020-02-03
Artem Zhmurov
En
a
bl
e
GPU update for supp
o
r
t
ed
c
ases o
f
FEP
commit
|
commitdiff
|
tree
2020-02-01
A
rtem Zhmurov
Co
u
ple c
o
ol quotes
commit
|
commitdiff
|
tree
2020-02-01
Arte
m
Zhmurov
Merg
e
"Merge branch
o
r
igi
n
/re
l
ease-202
0
i
nto mas
t
e
r
"
commit
|
commitdiff
|
tree
2020-01-30
Artem Zhmurov
Cleaning booleans in NBNXM in Op
e
nCL build
commit
|
commitdiff
|
tree
2020-01-29
Artem
Z
hmurov
Reor
g
anize GPU stu
f
f initializat
i
o
n
i
n PME-only ranks
commit
|
commitdiff
|
tree
2020-01-29
A
r
t
em Zhmurov
S
p
lit and move the checkDeviceBu
f
fer(
.
.
.
) func
t
ion
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Ar
t
em
Zhmurov
Remove the re
s
t of the dev
i
ce coordinates
m
anage
m
e
n
t
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
A
rtem
Zhmurov
Rename Upda
t
eConstrain
t
sCuda to
Upda
t
eConstraintsGp
u
commit
|
commitdiff
|
tree
2020-01-23
Artem Zhmurov
F
i
x
a couple of commas in coo
l
quotes
commit
|
commitdiff
|
tree
2020-01-20
Artem Zhmuro
v
Rename SettleCuda to SettleGp
u
commit
|
commitdiff
|
tree
2020-01-20
Ar
t
em
Zhmuro
v
Ren
a
me L
i
ncsC
u
da
int
o
LincsGpu
commit
|
commitdiff
|
tree
2020-01-20
Artem Zhmurov
Rename LeapFrogCuda to Lea
p
FrogGp
u
commit
|
commitdiff
|
tree
2020-01-13
Artem Zhmu
r
o
v
Re
p
ort if update
is runni
n
g
o
n
t
he GPU o
r
on the
C
PU
commit
|
commitdiff
|
tree
2020-01-09
Artem Z
h
murov
C
h
ange sig
n
ature
o
f the setPb
c
(
.
.
.
) metho
d
in upd
a
te
.
.
.
commit
|
commitdiff
|
tree
2020-01-09
Artem
Zh
m
urov
Make PBC type enumeration
into Pbc
T
ype enum class
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Inf
o
rm use
r
w
hy for
c
ing
G
PU update is not possible
commit
|
commitdiff
|
tree
2019-12-31
Artem
Z
hmurov
A
dd desc
r
iption of G
M
X_FORCE_UP
D
AT
E
_DEFAULT
_
GPU
d
ev
.
.
.
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmur
o
v
Fix gpuu
p
date matrix
commit
|
commitdiff
|
tree
2019-12-28
Arte
m
Z
hmurov
Change t
h
e behavior
of the GP
U
update UI
commit
|
commitdiff
|
tree
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