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Use device information object instead of id when performing device checks
2020-09-10
Artem Zhmurov
Use dev
i
ce in
f
ormation obj
e
ct i
n
stead of id when performin
g
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Artem Zhm
u
rov
Unify more functi
o
n
s
i
n
CUDA and OpenCL imple
m
e
ntations
.
.
.
commit
|
commitdiff
|
tree
2020-09-09
Artem Z
h
murov
Res
t
o
r
e GM
X
_FORCE_UPDATE_DEFAULT_GPU
envir
o
nmen
t
v
a
rible
.
.
.
commit
|
commitdiff
|
tree
2020-09-07
Artem Zhmu
r
o
v
Remov
e
i
n
-
b
o
dy comment f
r
om init_forcerec(
.
.
.
) functi
o
n
commit
|
commitdiff
|
tree
2020-09-07
Artem Zhmurov
Fix clang-format
commit
|
commitdiff
|
tree
2020-09-07
Artem Zhmur
o
v
Ac
c
es
s
the device
s
t
atus directly, remove the
getter
commit
|
commitdiff
|
tree
2020-08-24
A
r
tem Zhmu
r
o
v
Mo
v
e GPU device
s
m
a
nageme
n
t
i
nto har
d
ware s
u
b
fol
d
er
commit
|
commitdiff
|
tree
2020-08-14
Artem Zhmur
o
v
F
ix
D
eviceStr
e
a
mManager
t
ests
commit
|
commitdiff
|
tree
2020-07-29
A
r
tem Zhmurov
Revert c++-17 f
e
a
tures that are
n
ot suppo
r
t
e
d by CU
D
A
.
.
.
commit
|
commitdiff
|
tree
2020-07-29
Arte
m
Zhm
u
rov
Revert
c
++-17 featu
r
es that
a
r
e
not supported b
y
C
U
DA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
Arte
m
Zhmurov
Fix clang-t
i
dy warning
commit
|
commitdiff
|
tree
2020-07-15
Artem Zhmurov
Fix the
s
uspicious st
r
ing litera
l
error
in
G
P
U
status
.
.
.
commit
|
commitdiff
|
tree
2020-07-07
Artem Zhmurov
M
ake cl_n
b
p
aram
i
n
to a struct
commit
|
commitdiff
|
tree
2020-06-26
Artem
Z
hmurov
Make holder for simul
a
tion confi
g
ur
a
tion
commit
|
commitdiff
|
tree
2020-06-25
Artem Zhmurov
Make cl_nbparam into a struct
commit
|
commitdiff
|
tree
2020-06-24
Artem Zhmurov
Fi
x
minor nit-picks
commit
|
commitdiff
|
tree
2020-06-22
A
rte
m
Zhmurov
Remove Device
S
trea
m
include from GP
U
t
r
aits
commit
|
commitdiff
|
tree
2020-06-16
Artem
Z
h
m
urov
Add missing
end-of-l
i
ne in the GPU u
p
da
t
e
a
s
s
ign
m
e
n
t
.
.
.
commit
|
commitdiff
|
tree
2020-06-12
Artem Zhmurov
Re
p
l
ace compile_cpp_as_cuda
(
.
.
.
) with CU
D
A run
t
i
me
.
.
.
commit
|
commitdiff
|
tree
2020-06-09
A
r
tem Zhmurov
Mak
e
SD stuff p
r
ivate fo
r
update
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
Artem
Zh
m
urov
Make SD stuff private
for update
.
cpp
commit
|
commitdiff
|
tree
2020-06-08
Artem Zhmurov
Move constraints relat
e
d logic to con
s
traints file
commit
|
commitdiff
|
tree
2020-06-08
Arte
m
Zhmurov
Un
i
fy
V
dW and Ele
c
tr
o
stat
i
c
kernel
enume
r
ations in
.
.
.
commit
|
commitdiff
|
tree
2020-06-05
Artem Zhmurov
Move calculation of
kin
e
tic en
e
rgy t
o
md_support
commit
|
commitdiff
|
tree
2020-06-05
Artem Zhm
u
rov
Make a
er
r
or m
e
ssage
l
ess confusing
commit
|
commitdiff
|
tree
2020-06-04
Ar
t
em Zhmurov
Mak
e
a err
o
r me
s
sage less confu
s
ing
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmurov
Updat
e
the release notes
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmurov
Cool quote
commit
|
commitdiff
|
tree
2020-05-29
A
r
tem Zhmurov
Unify i
n
it
i
ali
z
ation of GPU and CP
U
SETTL
E
commit
|
commitdiff
|
tree
2020-05-26
Artem Zhm
u
rov
Remove the dependence on Co
n
straints object
o
n
t_mdatoms
commit
|
commitdiff
|
tree
2020-05-25
A
r
tem Zh
m
urov
R
emov
e
depend
e
nce on t_m
d
atom
s
fro
m
GPU vers
i
on of
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
Artem Zhmurov
Remove dep
e
nd
e
nce on t_mdatoms from pull co
d
e
commit
|
commitdiff
|
tree
2020-05-22
A
rtem Zh
m
urov
Remove dependence
of const
r
ai
n
t
s
on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhmurov
Rem
o
v
e
d
e
penden
c
e of constraints on t_mdat
o
m
s
commit
|
commitdiff
|
tree
2020-05-15
A
rtem
Z
h
murov
Unify CUDA and O
p
enCL lookup-tab
l
e creation
commit
|
commitdiff
|
tree
2020-05-11
Arte
m
Zhm
u
rov
Remove the duplicating
not
e
from the relea
s
e note
s
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhm
u
rov
Un
i
fy CUDA and OpenCL lo
o
kup-table creat
i
on
commit
|
commitdiff
|
tree
2020-05-05
A
rtem Zhmuro
v
Unify C
U
DA and
OpenC
L
loo
k
u
p-t
a
ble creation
commit
|
commitdiff
|
tree
2020-05-04
Arte
m
Zhmurov
Uni
f
y CUDA
a
nd Op
e
nCL loo
k
up
-
table creation
commit
|
commitdiff
|
tree
2020-04-29
Artem Zhmur
o
v
Fix the number of steps check w
h
en checkp
o
i
n
t is loaded
commit
|
commitdiff
|
tree
2020-04-27
Artem Z
h
m
u
rov
Fix the remo
v
al of COM velo
c
it
y
in case of GP
U
update
commit
|
commitdiff
|
tree
2020-04-27
Ar
t
em Z
h
m
u
rov
M
o
ve PBC s
e
tup out
of t
h
e launchKer
n
el(
.
.
.
) in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-04-20
Artem Zhmurov
F
ix the number of steps che
c
k when chec
k
p
oint is loa
d
ed
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmuro
v
New cool quote
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmuro
v
Unify CU
D
A and OpenCL lookup-table cre
a
t
ion
commit
|
commitdiff
|
tree
2020-03-25
Art
e
m
Z
hmurov
Make
u
se of
the
D
e
v
i
ceStrea
m
Man
a
ger
commit
|
commitdiff
|
tree
2020-03-23
Art
e
m
Z
h
murov
Introduce Devic
e
StreamManager
commit
|
commitdiff
|
tree
2020-03-20
A
r
tem Zhmurov
Add OpenCL error reporting to GPU region timer
commit
|
commitdiff
|
tree
2020-03-20
Artem Zhmuro
v
Sm
a
ll
fi
x
e
s
to
the
D
eviceStr
e
am
commit
|
commitdiff
|
tree
2020-03-19
Artem
Z
hmu
r
ov
Store De
v
iceInf
o
rmat
i
on inside the De
v
iceContext class
commit
|
commitdiff
|
tree
2020-03-19
Arte
m
Zhmurov
P
a
ss DeviceC
o
n
t
ex
t
i
n
stead of
GPU ru
n
t
i
me data when
.
.
.
commit
|
commitdiff
|
tree
2020-03-18
Artem Zhmurov
Ma
k
e some
d
o
xygen e
r
r
o
rs more clear
commit
|
commitdiff
|
tree
2020-03-13
Artem
Zhmurov
Combine
initi
a
lizatio
n
rout
i
nes fo
r
GPUs assigned to
.
.
.
commit
|
commitdiff
|
tree
2020-03-13
A
rtem Zhmurov
Remove stream f
r
om GPU kernel
launch
config
commit
|
commitdiff
|
tree
2020-03-13
Ar
t
em
Zhm
u
rov
Use Device
S
tream init(
.
.
.
) funct
i
o
n
t
o cre
a
te streams
commit
|
commitdiff
|
tree
2020-03-13
Artem
Zhmurov
Make
Devi
c
eStrea
m
into
a class
commit
|
commitdiff
|
tree
2020-03-11
Artem Zhmurov
Fix
the
post-su
b
mit failu
r
es
commit
|
commitdiff
|
tree
2020-03-11
Artem Zh
m
u
rov
Take over man
a
g
ement
of OpenCL context fro
m
PM
E
and
.
.
.
commit
|
commitdiff
|
tree
2020-03-10
Artem Zhmurov
Use init(
.
.
) fun
c
tion to build D
e
vi
c
e
C
ontext
commit
|
commitdiff
|
tree
2020-03-09
Arte
m
Zhmurov
Mak
e
Devic
e
Context
into
a proper clas
s
commit
|
commitdiff
|
tree
2020-03-05
Artem Zhmurov
Final
i
ze renaming of bEnerVir to
compute
E
nergyAndViri
a
l
commit
|
commitdiff
|
tree
2020-03-04
Arte
m
Zhmurov
Do no
t
c
o
u
nt PME on
l
y rank
w
h
en
i
n
i
t
ial
i
z
i
ng
NBNXM
commit
|
commitdiff
|
tree
2020-03-03
Artem
Z
hmur
o
v
M
o
ve th
e
P
m
ePPCommGpu ini
t
ialization from forcerec
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Artem Zh
m
u
rov
Update
th
e
m
e
ssage on whether updat
e
and constraints
.
.
.
commit
|
commitdiff
|
tree
2020-02-25
Artem Zhmurov
Fix the RV
e
c to
float3 conv
e
rsion test
commit
|
commitdiff
|
tree
2020-02-22
Ar
t
em Zhmurov
Add miss
i
ng header and disable failing test
commit
|
commitdiff
|
tree
2020-02-21
A
r
tem Zhm
u
rov
Ref
a
ctor and
enable RV
e
c to float c
o
n
versi
o
n test
commit
|
commitdiff
|
tree
2020-02-20
Artem Z
h
mur
o
v
Do not call PME GP
U
b
u
i
l
der in CPU co
d
e path
s
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmurov
Us
e
GROMACS wrappers f
o
r EXPE
C
T
_THROW/NO_T
H
ROW in
PME
.
.
.
commit
|
commitdiff
|
tree
2020-02-20
Arte
m
Zhm
u
rov
U
s
e CUDA float3
v
ec
t
or type instead of f
v
ec
i
n GPU
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Artem
Z
hmu
r
ov
C
lean up trivi
a
l function a
n
d duplicating
m
a
cros
e
s
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Art
e
m Zhmurov
Fix the nightly
failure
commit
|
commitdiff
|
tree
2020-02-08
Artem
Z
hmurov
Tempora
r
y disab
l
e RVe
c
->
f
l
oat3 conversion test to fi
x
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
Artem Zh
m
urov
Use
R
Vec ins
t
ead of float
for x, v a
n
d
f device buffers
commit
|
commitdiff
|
tree
2020-02-06
Art
e
m
Zhmurov
Move Dev
i
c
eInfo into GPU tra
i
ts
commit
|
commitdiff
|
tree
2020-02-05
Ar
t
em Zhmurov
Ma
k
e
O
penCL DeviceV
e
ndor i
n
to e
n
um c
l
ass and mov
e
to
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
Artem
Zhmuro
v
Move non-bond
e
d initia
l
i
z
ati
o
n
out of the forcer
e
c
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmurov
Fix ty
p
o
i
n and
r
emove a coup
l
e of duplicates fro
m
.
.
.
commit
|
commitdiff
|
tree
2020-02-03
Artem Zhmurov
Enable GPU update for supported
c
ases of FEP
commit
|
commitdiff
|
tree
2020-02-01
Artem Zhmurov
Couple coo
l
q
u
otes
commit
|
commitdiff
|
tree
2020-02-01
Artem
Z
h
murov
Merge
"
Merge branch origin/
r
elease-2020
i
nto master"
commit
|
commitdiff
|
tree
2020-01-30
Artem Zhmurov
C
l
e
a
n
ing boo
l
eans in NBN
X
M in Ope
n
CL build
commit
|
commitdiff
|
tree
2020-01-29
Artem Z
h
murov
Reorganize GPU stuff initi
a
liz
a
tion in PM
E
-only
ranks
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
Split and
move the check
D
evi
c
eB
u
ffer
(
.
.
.
) func
t
ion
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
A
rt
e
m Zhmuro
v
Remove the
rest of
the
device coordinates
ma
n
agement
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhm
u
rov
Rename
U
pdateCo
n
straintsCuda t
o
Update
C
onstraintsGpu
commit
|
commitdiff
|
tree
2020-01-23
Artem
Z
hm
u
r
ov
F
ix a couple of commas in c
o
ol
quo
t
e
s
commit
|
commitdiff
|
tree
2020-01-20
A
r
te
m
Zhmurov
R
en
a
m
e SettleCuda to SettleGp
u
commit
|
commitdiff
|
tree
2020-01-20
A
rtem Zhmurov
Re
n
ame
LincsC
u
da i
n
to LincsGpu
commit
|
commitdiff
|
tree
2020-01-20
Artem Zhmurov
Rename
LeapFrogCuda to LeapFrogGpu
commit
|
commitdiff
|
tree
2020-01-13
Artem Zh
m
uro
v
Report
if update is
r
u
nning o
n
t
he GPU or on the CPU
commit
|
commitdiff
|
tree
2020-01-09
A
r
t
e
m Zh
m
u
r
o
v
Ch
a
nge signature
of the setPbc(
.
.
.
)
method in update
.
.
.
commit
|
commitdiff
|
tree
2020-01-09
Artem
Zhmurov
Make PB
C
typ
e
enumerat
i
o
n
i
n
to PbcTyp
e
enum cl
a
ss
commit
|
commitdiff
|
tree
2019-12-31
A
rt
e
m
Z
hmuro
v
Inform
u
ser why for
c
i
n
g
GPU
u
pdate is not
poss
i
b
le
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Add description
o
f GMX
_
FORCE_UPDATE_DEFAULT_GPU dev
.
.
.
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
F
i
x gpuupdate matrix
commit
|
commitdiff
|
tree
2019-12-28
A
rte
m
Zhmurov
Change the behavior of
the G
P
U update UI
commit
|
commitdiff
|
tree
2019-12-27
Artem
Zhmuro
v
Add a
note to the log file when -update
g
pu was
set
.
.
.
commit
|
commitdiff
|
tree
2019-12-27
Art
e
m Zhmurov
Clean bad
a
uto-format in decidegpuusage doxygen comments
commit
|
commitdiff
|
tree
2019-12-17
Artem Zhmur
o
v
C
l
ean
-
up buffer
-
o
ps CUDA
kernels
commit
|
commitdiff
|
tree
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