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Move GPU devices management into hardware subfolder
2020-08-24
Artem
Z
hmurov
Move GPU d
e
vices management into hardware
subfol
d
er
commit
|
commitdiff
|
tree
2020-08-14
Artem Zh
m
uro
v
Fix DeviceStr
e
a
mManager tests
commit
|
commitdiff
|
tree
2020-07-29
Artem Zh
m
uro
v
Re
v
ert
c
++-1
7
features that are not supported by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-29
Artem Zhmurov
Rev
e
rt c++-17
f
eatures that
ar
e
not su
p
p
orted by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
Artem Zhmu
r
o
v
Fix clang-tidy warn
i
ng
commit
|
commitdiff
|
tree
2020-07-15
Arte
m
Z
h
mu
r
ov
Fix t
h
e suspicious
str
i
ng l
i
teral error in GPU sta
t
us
.
.
.
commit
|
commitdiff
|
tree
2020-07-07
Artem Zhmu
r
ov
Make cl_nbpara
m
into a struct
commit
|
commitdiff
|
tree
2020-06-26
Artem Zhmurov
Make h
o
lder
f
or
simulation c
o
nfigurat
i
o
n
commit
|
commitdiff
|
tree
2020-06-25
Ar
t
em Zhmurov
Make
cl_nbparam into a struct
commit
|
commitdiff
|
tree
2020-06-24
Artem Zhmurov
Fix
minor nit-picks
commit
|
commitdiff
|
tree
2020-06-22
Ar
t
em Zhmurov
Remove DeviceStrea
m
i
nclude
from GPU traits
commit
|
commitdiff
|
tree
2020-06-12
Art
e
m Zhm
u
r
o
v
Repla
c
e co
m
p
i
l
e_cpp_as_cuda(
.
.
.
) with CUDA
runtime
.
.
.
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmurov
Make SD s
t
uff p
r
ivate fo
r
update
.
c
p
p
commit
|
commitdiff
|
tree
2020-06-09
Artem Z
h
murov
Make SD
s
tuff priva
t
e fo
r
updat
e
.
cpp
commit
|
commitdiff
|
tree
2020-06-08
Artem Zhmurov
Mov
e
co
n
straints related logi
c
to c
o
nstraints file
commit
|
commitdiff
|
tree
2020-06-08
Artem
Z
hmur
o
v
Unify VdW and Electrostatic kernel enu
m
erations
i
n
.
.
.
commit
|
commitdiff
|
tree
2020-06-05
Ar
t
em Zhmuro
v
M
o
ve ca
l
c
u
lation of kinetic energy
t
o md_s
u
pport
commit
|
commitdiff
|
tree
2020-06-04
A
r
t
e
m Zhmurov
Make
a
erro
r
messag
e
less
co
n
fusing
commit
|
commitdiff
|
tree
2020-06-04
A
rtem Zhmurov
Cool q
u
ote
commit
|
commitdiff
|
tree
2020-05-29
Artem Zhmu
r
ov
Unify
initialization of GPU a
n
d CPU SETTL
E
commit
|
commitdiff
|
tree
2020-05-26
Artem Zhmu
r
o
v
R
emove the dependence on Co
n
s
trai
n
ts object on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-25
A
rte
m
Zhmu
r
ov
R
emove depen
d
ence on t
_
md
a
toms fr
o
m GPU ver
s
ion of
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
Artem Z
h
murov
Remove
d
e
p
end
e
nce on t_mdato
m
s f
r
om pull co
d
e
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhmurov
Remove depend
e
nce of
constraints on
t
_
mdatoms
commit
|
commitdiff
|
tree
2020-05-22
A
r
tem Z
h
mu
r
o
v
Remove
d
ependence of con
s
train
t
s on
t
_mdatoms
commit
|
commitdiff
|
tree
2020-05-15
Artem Zhmurov
Uni
f
y
C
UDA
and Open
C
L looku
p
-table creation
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhmurov
R
e
mo
v
e the
duplicating note from the release notes
commit
|
commitdiff
|
tree
2020-05-11
Arte
m
Zhmuro
v
Uni
f
y CUDA and OpenCL look
u
p-ta
b
le
creation
commit
|
commitdiff
|
tree
2020-05-05
Artem Zhmurov
Uni
f
y CUDA and OpenCL
lo
o
kup-table creation
commit
|
commitdiff
|
tree
2020-05-04
Artem Zh
m
urov
Unify CUDA and Op
e
nCL l
o
o
k
up-table creation
commit
|
commitdiff
|
tree
2020-04-29
Artem Zhmu
r
o
v
Fix the number
o
f steps check when checkpoint is loaded
commit
|
commitdiff
|
tree
2020-04-27
A
r
tem Zhmurov
Fix th
e
removal of COM veloc
i
ty in case o
f
GPU update
commit
|
commitdiff
|
tree
2020-04-27
Artem Zh
m
ur
o
v
Move P
B
C setu
p
out o
f
th
e
launchK
e
rnel(
.
.
.
) in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-04-20
Artem
Z
hm
u
rov
Fix t
h
e numb
e
r of
st
e
ps check when checkpoint is loaded
commit
|
commitdiff
|
tree
2020-04-16
Artem Zh
m
urov
New cool qu
o
te
commit
|
commitdiff
|
tree
2020-04-16
Art
e
m Zhm
u
rov
Un
i
fy
CUDA and Open
C
L looku
p
-table creation
commit
|
commitdiff
|
tree
2020-03-25
Artem Zhmurov
Make use of the De
v
i
c
e
S
treamManager
commit
|
commitdiff
|
tree
2020-03-23
Artem Zhmurov
I
ntroduce DeviceStreamManager
commit
|
commitdiff
|
tree
2020-03-20
Ar
t
e
m Zhmu
r
o
v
Add OpenCL e
r
ror report
i
ng to GPU
r
egio
n
tim
e
r
commit
|
commitdiff
|
tree
2020-03-20
Arte
m
Zhmurov
Small fi
x
es to the De
v
iceStream
commit
|
commitdiff
|
tree
2020-03-19
Artem Zhmur
o
v
S
t
or
e
DeviceInfor
m
ation inside the Device
C
on
t
ext class
commit
|
commitdiff
|
tree
2020-03-19
Ar
t
e
m
Zhmuro
v
Pas
s
DeviceCo
n
text instead o
f
G
P
U r
u
ntime data whe
n
.
.
.
commit
|
commitdiff
|
tree
2020-03-18
Artem Zhmurov
M
a
ke some doxygen errors
more clear
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
Combine i
n
i
t
ia
l
izat
i
on rout
i
nes for GPUs assigned to
.
.
.
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
Remove st
r
eam from GPU ke
r
nel launch config
commit
|
commitdiff
|
tree
2020-03-13
A
r
tem Zhmuro
v
Us
e
D
evic
e
St
r
eam in
i
t(
.
.
.
) fun
c
tion to
cr
e
ate st
r
eams
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmur
o
v
Make Devi
c
eStream into a
c
l
ass
commit
|
commitdiff
|
tree
2020-03-11
Arte
m
Z
h
m
urov
Fix the post-submit
failures
commit
|
commitdiff
|
tree
2020-03-11
Artem Zhmuro
v
Ta
k
e
over ma
n
ag
e
ment of Open
C
L c
o
ntex
t
from PME and
.
.
.
commit
|
commitdiff
|
tree
2020-03-10
Art
e
m Zhmurov
Use init(
.
.
) function
t
o bui
l
d Devic
e
Co
n
text
commit
|
commitdiff
|
tree
2020-03-09
A
rtem Zh
m
urov
Make DeviceContext
i
nto a
proper
class
commit
|
commitdiff
|
tree
2020-03-05
Artem Zhm
u
rov
Fin
a
l
i
ze
r
enaming of bEnerVir to computeEnergyA
n
dV
i
rial
commit
|
commitdiff
|
tree
2020-03-04
Artem
Zhmu
r
ov
D
o not count
P
ME on
l
y
r
ank
w
hen
i
nitiali
z
ing NBNXM
commit
|
commitdiff
|
tree
2020-03-03
A
r
tem
Z
h
m
u
r
ov
Move the Pm
e
PPCommGpu init
i
a
liz
a
tion from forcerec
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Artem Zh
m
urov
Update
t
h
e
messa
g
e on whether upda
t
e an
d
c
o
nstraints
.
.
.
commit
|
commitdiff
|
tree
2020-02-25
Artem Zhmurov
Fix the RVec to float3 conversion test
commit
|
commitdiff
|
tree
2020-02-22
Artem Zhmurov
Ad
d
missing h
e
a
d
er
a
nd d
i
sable faili
n
g test
commit
|
commitdiff
|
tree
2020-02-21
Arte
m
Zhmurov
Re
f
actor and en
a
ble RV
e
c to flo
a
t
conversion test
commit
|
commitdiff
|
tree
2020-02-20
A
r
tem Zh
m
u
rov
Do not call PME
GPU builder in C
P
U c
o
de p
a
ths
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmu
r
ov
Us
e
GRO
M
ACS wrappers f
o
r EXPECT_TH
R
OW/NO_THROW in PME
.
.
.
commit
|
commitdiff
|
tree
2020-02-20
Artem
Z
h
murov
Use CUDA float3
vector
typ
e
instead
o
f fv
e
c
i
n GPU
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Artem Zhmurov
Clean up tri
v
ial fu
n
cti
o
n and du
p
licatin
g
ma
c
roses
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Artem
Z
hmurov
F
i
x the nightly failure
commit
|
commitdiff
|
tree
2020-02-08
Art
e
m Zhmurov
Tempor
a
r
y disable RVec->float3
c
onv
e
rsion test to fix
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
Ar
t
e
m
Zhmurov
Use RVec instead of f
l
oat f
o
r x, v a
n
d f device
buffers
commit
|
commitdiff
|
tree
2020-02-06
Artem Zhmuro
v
Move DeviceInfo into GPU
t
raits
commit
|
commitdiff
|
tree
2020-02-05
A
r
te
m
Zhmurov
M
a
k
e
OpenCL DeviceVendor into enum class a
n
d move to
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
A
r
t
e
m Zhmuro
v
Mo
v
e
n
on-bonded initializatio
n
ou
t
o
f
the forcere
c
commit
|
commitdiff
|
tree
2020-02-05
A
r
t
em Zh
m
urov
Fix typo in an
d
r
emove a coup
l
e o
f
dupl
i
cates from
.
.
.
commit
|
commitdiff
|
tree
2020-02-03
Artem Zhm
u
rov
E
nable GPU upda
t
e for supported cases
o
f
F
E
P
commit
|
commitdiff
|
tree
2020-02-01
Artem Zhmur
o
v
Coupl
e
co
o
l quote
s
commit
|
commitdiff
|
tree
2020-02-01
Artem Zh
m
urov
Merge "M
e
rge branch origin/release-
2
0
20 into mas
t
e
r"
commit
|
commitdiff
|
tree
2020-01-30
A
r
tem Zhmurov
Cleaning bool
e
ans in N
B
NXM in
O
penC
L
build
commit
|
commitdiff
|
tree
2020-01-29
Ar
t
e
m Zhmurov
Reorgan
i
ze GPU s
t
uff initi
a
liz
a
tion
i
n PME-only ranks
commit
|
commitdiff
|
tree
2020-01-29
Artem
Z
hmurov
Split a
n
d move t
h
e checkDevic
e
Buffer(
.
.
.
) function
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
A
r
tem Zh
m
ur
o
v
Remove t
h
e rest
o
f the
d
e
vice c
o
ordinat
e
s management
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Artem
Z
hmuro
v
Rename UpdateConstraintsCuda
to Updat
e
Con
s
traintsGpu
commit
|
commitdiff
|
tree
2020-01-23
Ar
t
em Zhm
u
r
ov
F
ix
a
couple of
c
ommas
i
n
c
ool quot
e
s
commit
|
commitdiff
|
tree
2020-01-20
Artem Zhmurov
Rename SettleCuda t
o
Sett
l
eGpu
commit
|
commitdiff
|
tree
2020-01-20
Artem Zhmurov
Rename LincsCu
d
a into Lin
c
sGpu
commit
|
commitdiff
|
tree
2020-01-20
Artem Zhmu
r
ov
Rename LeapFrogCu
d
a
to Leap
F
rogG
p
u
commit
|
commitdiff
|
tree
2020-01-13
Artem Zhmurov
Re
p
o
r
t if upda
t
e is running on the
G
PU or on the
C
PU
commit
|
commitdiff
|
tree
2020-01-09
A
r
t
e
m Zhmu
r
ov
C
hange signature
of the setPbc(
.
.
.
) method in up
d
a
t
e
.
.
.
commit
|
commitdiff
|
tree
2020-01-09
Artem Zhm
u
rov
M
ake
PBC typ
e
en
u
meration into PbcType enum class
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Inform user why forcin
g
G
PU update is not possibl
e
commit
|
commitdiff
|
tree
2019-12-31
Artem Zh
m
uro
v
Ad
d
descr
i
ption of GMX_FO
R
CE_UPDATE
_
DEFAULT_
G
PU dev
.
.
.
commit
|
commitdiff
|
tree
2019-12-31
Arte
m
Zh
m
urov
Fix gpuupdat
e
matrix
commit
|
commitdiff
|
tree
2019-12-28
Ar
t
em Zhmurov
Change the b
e
h
avior of the GPU upd
a
te UI
commit
|
commitdiff
|
tree
2019-12-27
Ar
t
em Zh
m
u
r
ov
Add a note to the log file when -u
p
date
g
pu was se
t
.
.
.
commit
|
commitdiff
|
tree
2019-12-27
Artem
Zhmurov
Cl
e
an
b
ad
auto-format in decidegp
u
usage doxygen comments
commit
|
commitdiff
|
tree
2019-12-17
Artem Z
h
murov
Clean-up
b
u
ffer-ops CUDA ke
r
nels
commit
|
commitdiff
|
tree
2019-12-13
Art
e
m Zhmur
o
v
Clean up outdated
comments in md
.
cpp
commit
|
commitdiff
|
tree
2019-12-12
Artem
Z
hm
u
r
ov
A
l
l
o
w
using GPU u
p
d
a
te with DD and update groups
commit
|
commitdiff
|
tree
2019-12-11
Artem Zhmurov
Enable m
o
st of the pulli
n
g flavors
w
i
t
h
GPU upda
t
e
commit
|
commitdiff
|
tree
2019-12-11
Artem Zhmurov
Clarify
w
hat setting zero to s
o
me out
p
ut mdp options
.
.
.
commit
|
commitdiff
|
tree
2019-12-10
Artem Zhmurov
Avoid un
n
ecessary re
i
n
terpret_ca
s
t of coordinates b
u
ff
e
r
commit
|
commitdiff
|
tree
2019-12-10
Arte
m
Zhmu
r
o
v
Set GPU update to false
in c
a
s
e
of a rerun
commit
|
commitdiff
|
tree
2019-12-06
Artem Zhmurov
Pass array re
f
instead of c
a
sting to ba
s
i
c
array in
.
.
.
commit
|
commitdiff
|
tree
2019-11-29
A
r
tem Zhmuro
v
Pr
i
nt OpenCL error
i
nf
o
in case of failed assertion
.
.
.
commit
|
commitdiff
|
tree
2019-11-29
Artem Zhmurov
Make Leap-Fro
g
CUDA ke
r
nel s
e
le
c
tion safer
commit
|
commitdiff
|
tree
next