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Use common device context header for OpenCL
2020-09-10
Artem Zhmurov
Use commo
n
devic
e
c
ontext header f
o
r Ope
n
C
L
commit
|
commitdiff
|
tree
2020-09-10
A
r
te
m
Zhmuro
v
Use
de
v
ice
i
n
formation object instead of id wh
e
n performing
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
A
r
tem Zhmurov
Unify more functi
o
ns in CUDA an
d
Ope
n
CL implementations
.
.
.
commit
|
commitdiff
|
tree
2020-09-09
Artem Zhmurov
Resto
r
e GM
X
_FORCE_U
P
DA
T
E
_DEFAULT
_
GPU environment varible
.
.
.
commit
|
commitdiff
|
tree
2020-09-07
Artem Zhmurov
Remove in-bod
y
com
m
ent from in
i
t_
f
orcerec(
.
.
.
) funct
i
on
commit
|
commitdiff
|
tree
2020-09-07
Artem Zhmu
r
ov
Fix clang-forma
t
commit
|
commitdiff
|
tree
2020-09-07
Artem Zhmur
o
v
Access th
e
devi
c
e status direct
l
y
,
remove
t
he
get
t
e
r
commit
|
commitdiff
|
tree
2020-08-24
A
r
tem
Zhm
u
ro
v
M
ove GPU
d
evices
managemen
t
i
n
to hardw
a
r
e
subf
o
lder
commit
|
commitdiff
|
tree
2020-08-14
Artem Zhmurov
Fi
x
DeviceSt
r
eamMana
g
e
r tests
commit
|
commitdiff
|
tree
2020-07-29
Artem
Z
hm
u
ro
v
R
e
vert c++-17 features that are
n
ot suppor
t
ed b
y
CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-29
Artem
Z
hmurov
Reve
r
t c++-17 fe
a
tures th
a
t ar
e
not suppor
t
ed by CU
D
A
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
A
rt
e
m
Z
hmur
o
v
Fix clang-tidy warning
commit
|
commitdiff
|
tree
2020-07-15
Art
e
m
Z
h
m
urov
Fi
x
t
h
e sus
p
icious
s
tring
li
t
eral er
r
or in GPU status
.
.
.
commit
|
commitdiff
|
tree
2020-07-07
Ar
t
em Zhmu
r
ov
Make cl_nb
p
ara
m
int
o
a
s
truct
commit
|
commitdiff
|
tree
2020-06-26
Artem Z
h
murov
Make holder for simulation configuration
commit
|
commitdiff
|
tree
2020-06-25
Artem Zhmurov
Make cl_nbparam into a struct
commit
|
commitdiff
|
tree
2020-06-24
Artem Z
h
mu
r
ov
Fix min
o
r nit-picks
commit
|
commitdiff
|
tree
2020-06-22
Artem Zhmurov
R
e
move Dev
i
ce
S
tream include from GPU traits
commit
|
commitdiff
|
tree
2020-06-16
Artem Zhmurov
Add
missing end-
o
f-line in th
e
GPU upd
a
te assignment
.
.
.
commit
|
commitdiff
|
tree
2020-06-12
Artem Zhmurov
R
e
p
l
a
c
e compile_cpp_as_cuda(
.
.
.
)
w
i
th CUDA runtim
e
.
.
.
commit
|
commitdiff
|
tree
2020-06-09
Art
e
m Zhmuro
v
Mak
e
S
D
stuff private for updat
e
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
Arte
m
Zhmurov
Make SD stuff pri
v
ate fo
r
upda
t
e
.
cpp
commit
|
commitdiff
|
tree
2020-06-08
Ar
t
e
m
Z
hmuro
v
M
o
ve co
n
s
t
ra
i
nts related
l
o
g
ic to constr
a
ints f
i
l
e
commit
|
commitdiff
|
tree
2020-06-08
Art
e
m Zh
m
urov
Unify V
d
W and Electrostatic kernel enumerat
i
ons in
.
.
.
commit
|
commitdiff
|
tree
2020-06-05
Artem Zhmurov
Move cal
c
ulation of kinetic
energy to m
d
_support
commit
|
commitdiff
|
tree
2020-06-05
Artem Zhmurov
Make a
error message less confusin
g
commit
|
commitdiff
|
tree
2020-06-04
Artem Zh
m
ur
o
v
Make a e
r
ror me
s
sage less c
o
nfusing
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmur
o
v
Update the release notes
commit
|
commitdiff
|
tree
2020-06-04
A
rtem Zhmurov
Cool quote
commit
|
commitdiff
|
tree
2020-05-29
A
r
te
m
Zhmurov
Unify
initiali
z
ation of GPU and CP
U
SETTLE
commit
|
commitdiff
|
tree
2020-05-26
Artem
Z
hmurov
Remove the dependence on Cons
t
r
aints object on
t_mdatoms
commit
|
commitdiff
|
tree
2020-05-25
A
rtem Zhmurov
Remove de
p
endence o
n
t_mdatoms from GPU version of
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
Arte
m
Zhmurov
Remo
v
e
depend
e
nce on
t
_
m
datoms f
r
om pu
l
l code
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhmur
o
v
R
emove
depe
n
d
ence of
c
onstraint
s
on t_mda
t
oms
commit
|
commitdiff
|
tree
2020-05-22
Ar
t
em Zhmuro
v
Remove d
e
pendence of
constraints on t
_
mdatoms
commit
|
commitdiff
|
tree
2020-05-15
Arte
m
Zhmurov
Unify
CUDA and OpenCL l
o
oku
p
-
t
a
b
l
e creation
commit
|
commitdiff
|
tree
2020-05-11
A
r
tem Zhmurov
Remove the dupli
c
ating note from the release notes
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhmurov
Unify
C
U
DA and OpenCL lookup-
t
able cr
e
ation
commit
|
commitdiff
|
tree
2020-05-05
Artem
Z
hmur
o
v
Unify CUDA and OpenCL lookup-table creation
commit
|
commitdiff
|
tree
2020-05-04
Artem Zhmuro
v
Unify CU
D
A and OpenCL l
o
ok
u
p
-tabl
e
creation
commit
|
commitdiff
|
tree
2020-04-29
Artem Zhmurov
Fix t
h
e number
of
steps check when checkpoi
n
t is l
o
aded
commit
|
commitdiff
|
tree
2020-04-27
A
rtem Zhmurov
F
i
x the rem
o
val of
C
OM vel
o
c
i
t
y
in cas
e
of GPU
update
commit
|
commitdiff
|
tree
2020-04-27
Artem Zhm
u
rov
Move
PBC setup out of the laun
c
h
K
ernel(
.
.
.
) in G
P
U
.
.
.
commit
|
commitdiff
|
tree
2020-04-20
Artem Zhmurov
Fix
t
he
number
of steps check
w
hen
checkpoint i
s
loaded
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmu
r
ov
N
ew
co
o
l quote
commit
|
commitdiff
|
tree
2020-04-16
Artem
Z
h
mu
r
ov
Unify C
U
DA and Ope
n
CL lookup-table creation
commit
|
commitdiff
|
tree
2020-03-25
Artem Zh
m
urov
Make
use of
th
e
DeviceStre
a
m
Manager
commit
|
commitdiff
|
tree
2020-03-23
Artem
Z
hmurov
Introd
u
c
e
DeviceStreamManager
commit
|
commitdiff
|
tree
2020-03-20
Artem Zhmurov
Add
O
penCL err
o
r repo
r
ting to
G
P
U
region timer
commit
|
commitdiff
|
tree
2020-03-20
A
r
t
em Zhm
u
ro
v
Small
f
ix
e
s
to the DeviceS
t
re
a
m
commit
|
commitdiff
|
tree
2020-03-19
Artem Zh
m
ur
o
v
Stor
e
DeviceI
n
f
ormation insid
e
the
DeviceContex
t
class
commit
|
commitdiff
|
tree
2020-03-19
A
rtem Zhmuro
v
Pass DeviceC
o
n
t
ext in
s
tead o
f
GPU run
t
ime da
t
a w
h
en
.
.
.
commit
|
commitdiff
|
tree
2020-03-18
Artem Zhmurov
Make
s
ome doxyg
e
n erro
r
s
more
cle
a
r
commit
|
commitdiff
|
tree
2020-03-13
A
rtem Zhmurov
Com
b
ine initialization routines for GPUs assign
e
d t
o
.
.
.
commit
|
commitdiff
|
tree
2020-03-13
Art
e
m Zhmuro
v
Remove st
r
eam from GPU k
e
rn
e
l laun
c
h
config
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
Use DeviceS
t
re
a
m init(
.
.
.
)
function t
o
create streams
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
M
a
ke De
v
i
ceStream into a c
l
a
s
s
commit
|
commitdiff
|
tree
2020-03-11
Arte
m
Z
hmurov
Fix
t
he post-submit fai
l
ures
commit
|
commitdiff
|
tree
2020-03-11
Arte
m
Zhm
u
rov
Take over m
a
na
g
ement o
f
O
p
enC
L
co
n
text from PME an
d
.
.
.
commit
|
commitdiff
|
tree
2020-03-10
A
r
tem Zhmurov
Use i
n
it(
.
.
) f
u
n
c
tion to
b
uild Devic
e
Contex
t
commit
|
commitdiff
|
tree
2020-03-09
Artem
Zhmu
r
ov
Make DeviceConte
x
t into a proper c
l
ass
commit
|
commitdiff
|
tree
2020-03-05
A
r
t
em Zh
m
u
rov
Finalize renaming of bEnerVir t
o
computeEnergy
A
ndV
i
rial
commit
|
commitdiff
|
tree
2020-03-04
A
r
tem Zhmurov
Do not count PME only rank w
h
en
i
nitializ
i
n
g NBNXM
commit
|
commitdiff
|
tree
2020-03-03
Art
e
m
Z
h
m
u
rov
Move the P
m
ePPCom
m
Gpu
ini
t
i
a
liza
t
ion from forcer
e
c
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Art
e
m Zhmurov
Update
t
he
mes
s
age on whether upd
a
te and constra
i
nts
.
.
.
commit
|
commitdiff
|
tree
2020-02-25
Art
e
m Zhmurov
Fix
t
he RVec t
o
float3 convers
i
on t
e
s
t
commit
|
commitdiff
|
tree
2020-02-22
Artem
Zhmuro
v
Add missin
g
header a
n
d disab
l
e failing test
commit
|
commitdiff
|
tree
2020-02-21
Ar
t
e
m Zhmuro
v
Refactor
a
nd enable RVec
to float conv
e
rsion t
e
s
t
commit
|
commitdiff
|
tree
2020-02-20
Art
e
m
Zhmurov
Do not call PME GPU
b
ui
l
de
r
i
n
CPU code paths
commit
|
commitdiff
|
tree
2020-02-20
Ar
t
em Zhmurov
Use GROMACS wrapp
e
rs for EXPECT
_
T
H
R
O
W/NO_THROW in PME
.
.
.
commit
|
commitdiff
|
tree
2020-02-20
Art
e
m Zhm
u
r
o
v
Us
e
CUDA floa
t
3 vector
type i
n
stead of fvec in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
A
rtem Z
h
murov
Cl
e
a
n up trivial func
t
ion
a
nd duplicating
macros
e
s
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Artem Zhmurov
Fix the nightly f
a
ilure
commit
|
commitdiff
|
tree
2020-02-08
Arte
m
Z
h
murov
Temporary disable RVec->f
l
oat3 con
v
ersion test
t
o fix
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
Artem Zh
m
urov
Use RV
e
c
i
n
s
tead of fl
o
at for
x
,
v
and f devi
c
e
buffers
commit
|
commitdiff
|
tree
2020-02-06
A
r
t
e
m
Zhmurov
M
o
ve
D
eviceInfo into GPU traits
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmurov
M
a
ke OpenCL DeviceVendor
i
n
to enum class an
d
move to
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
Arte
m
Z
hm
u
rov
Move non-bonded initiali
z
atio
n
out of
th
e
f
orcerec
commit
|
commitdiff
|
tree
2020-02-05
Arte
m
Z
h
mu
r
ov
Fix typ
o
in and remov
e
a coup
l
e o
f
duplicates fro
m
.
.
.
commit
|
commitdiff
|
tree
2020-02-03
Art
e
m
Zhmur
o
v
Enab
l
e GPU
u
pdate for supported cases
o
f FEP
commit
|
commitdiff
|
tree
2020-02-01
A
r
t
e
m
Z
hmuro
v
C
o
uple cool quotes
commit
|
commitdiff
|
tree
2020-02-01
Ar
t
em Zhmurov
M
e
rge "Merge branch origin/release-2020 into
master"
commit
|
commitdiff
|
tree
2020-01-30
Artem Zhmu
r
ov
Cleaning booleans in NBNXM in
OpenCL build
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
Reorganize GPU stuff
i
niti
a
lization in P
M
E-only ranks
commit
|
commitdiff
|
tree
2020-01-29
A
rtem Zhmurov
Split
a
nd move the chec
k
DeviceBuffer(
.
.
.
)
f
u
nction
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Art
e
m Zhmurov
Remov
e
th
e
rest
of the de
v
ic
e
coordinates ma
n
agement
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Art
e
m Zhmu
r
ov
Rena
m
e
U
p
d
at
e
Con
s
t
r
aintsCuda t
o
Up
d
ateConstraintsGpu
commit
|
commitdiff
|
tree
2020-01-23
Artem
Zhmurov
F
ix a
c
ou
p
le of c
o
m
mas in co
o
l
quotes
commit
|
commitdiff
|
tree
2020-01-20
A
r
tem Z
h
murov
R
e
name SettleCuda to SettleGpu
commit
|
commitdiff
|
tree
2020-01-20
A
rtem
Z
hmurov
Ren
a
me LincsCu
d
a into LincsGpu
commit
|
commitdiff
|
tree
2020-01-20
Art
e
m Zhmurov
Rename LeapFrogCu
d
a
t
o
L
eapFro
g
Gpu
commit
|
commitdiff
|
tree
2020-01-13
Artem Z
h
murov
Report
if update is
r
unning
o
n
t
h
e
G
P
U or on the CPU
commit
|
commitdiff
|
tree
2020-01-09
A
r
t
em Z
h
murov
Change sign
a
ture
of the setPbc(
.
.
.
) metho
d
in upd
a
te
.
.
.
commit
|
commitdiff
|
tree
2020-01-09
Artem Zhmurov
Make PBC type
e
numeration
into
P
bcType
enum class
commit
|
commitdiff
|
tree
2019-12-31
Ar
t
em Zhmur
o
v
Infor
m
user wh
y
forcin
g
GPU update is no
t
po
s
sible
commit
|
commitdiff
|
tree
2019-12-31
Arte
m
Zhmur
o
v
A
d
d descri
p
t
i
on of GMX_FORC
E
_U
P
DATE_DEFAU
L
T_GPU dev
.
.
.
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmur
o
v
Fix g
p
uupdate m
a
trix
commit
|
commitdiff
|
tree
2019-12-28
Artem Zhm
u
rov
Change the beha
v
ior
o
f
the GPU update UI
commit
|
commitdiff
|
tree
2019-12-27
Artem Zhmurov
Add
a note to th
e
log
f
ile when -u
p
date gpu
w
as set
.
.
.
commit
|
commitdiff
|
tree
2019-12-27
Artem Zhmurov
Clean bad
auto-format
in
d
ec
i
degpuusage doxygen
c
omment
s
commit
|
commitdiff
|
tree
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