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add detection of CPX 5300 w/ 2FMAs
2020-09-28
Artem Zhmurov
add detection o
f
CPX
5
300 w/ 2FMAs
commit
|
commitdiff
|
tree
2020-09-21
A
r
t
e
m Zhmurov
Do not run PinnedM
e
moryCheckerTest whe
n
ther
e
are no
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Artem Zhmurov
M
o
ve th
e
message
to the d
e
prEcation
-
policy
f
ile
commit
|
commitdiff
|
tree
2020-09-20
A
rtem
Z
hm
u
rov
Set
a
ctiv
e
dev
i
ce whe
n
the devic
e
stream m
a
nager is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Ar
t
em Z
h
murov
Allow using
old environment vari
a
bles, but pr
i
nt depreca
t
ion
.
.
.
commit
|
commitdiff
|
tree
2020-09-17
Artem
Zhmurov
Remove the
CPU hardware context f
r
om the general list
.
.
.
commit
|
commitdiff
|
tree
2020-09-15
Arte
m
Zhm
u
rov
Use common
d
evice context header
for OpenCL
commit
|
commitdiff
|
tree
2020-09-15
Art
e
m
Z
hmu
r
ov
Fix VSite out o
f
range error me
s
sage
commit
|
commitdiff
|
tree
2020-09-14
Artem Zhmurov
Us
e
common device context header for Ope
n
CL
commit
|
commitdiff
|
tree
2020-09-11
Artem
Zhm
u
rov
Define st
u
b
s
f
o
r GP
U
data
s
tr
u
ctures
i
n
SY
C
L
t
o
make
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
A
r
t
em
Zhmurov
Use common
d
evice conte
x
t heade
r
for
O
penCL
commit
|
commitdiff
|
tree
2020-09-10
Arte
m
Zhmurov
U
s
e
device information ob
j
ect
i
nstead
of id
when perf
o
r
ming
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
A
r
t
em Zhmurov
Uni
f
y more fu
n
c
t
ions in CUDA
a
n
d
OpenCL i
m
plementa
t
ions
.
.
.
commit
|
commitdiff
|
tree
2020-09-09
Artem Zhmurov
Restore
G
MX_FO
R
C
E_UPDA
T
E_DEFAULT_GPU env
i
r
onmen
t
var
i
bl
e
.
.
.
commit
|
commitdiff
|
tree
2020-09-07
A
rtem Zhmu
r
ov
Remove
i
n
-
body com
m
ent from init_forcere
c
(
.
.
.
) function
commit
|
commitdiff
|
tree
2020-09-07
Artem Zhm
u
r
ov
F
ix clang-format
commit
|
commitdiff
|
tree
2020-09-07
A
rtem
Zhmurov
Access the d
e
vic
e
s
tatus directly, re
m
o
ve th
e
getter
commit
|
commitdiff
|
tree
2020-08-24
Artem Zhmurov
Move GPU dev
i
ces management into hardwa
r
e subfolder
commit
|
commitdiff
|
tree
2020-08-14
Artem
Z
hm
u
r
ov
F
ix De
v
ice
S
tream
M
a
n
ag
e
r tests
commit
|
commitdiff
|
tree
2020-07-29
Artem Zhmuro
v
Revert c++-17 fe
a
tures that are not su
p
ported by
CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-29
Artem Zhm
u
rov
Revert c+
+
-17 feature
s
that are not sup
p
orted b
y
C
U
D
A
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
A
r
tem Zhm
u
rov
Fix cl
a
ng-tidy warning
commit
|
commitdiff
|
tree
2020-07-15
Artem
Z
hmurov
Fix the s
u
spiciou
s
string
l
ite
r
al error in GPU sta
t
us
.
.
.
commit
|
commitdiff
|
tree
2020-07-07
A
rtem Zhmu
r
ov
Make
c
l_
n
bparam into a str
u
ct
commit
|
commitdiff
|
tree
2020-06-26
Artem
Z
hm
u
rov
Mak
e
holde
r
for si
m
ulation configurat
i
on
commit
|
commitdiff
|
tree
2020-06-25
A
r
tem Zhmurov
Mak
e
cl_nbpara
m
into a str
u
ct
commit
|
commitdiff
|
tree
2020-06-24
Artem Zh
m
urov
F
ix minor nit-picks
commit
|
commitdiff
|
tree
2020-06-22
Artem Zhmurov
Remove De
v
i
ceStr
e
am
i
nclud
e
from GPU trai
t
s
commit
|
commitdiff
|
tree
2020-06-16
Artem Z
h
m
uro
v
Ad
d
missing en
d
-
o
f-
l
in
e
in the GPU
u
pdate
a
ssignment
.
.
.
commit
|
commitdiff
|
tree
2020-06-12
Arte
m
Zhmurov
Replace compile
_
cp
p
_as_c
u
d
a
(
.
.
.
) with CUDA runtime
.
.
.
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmu
r
ov
Make SD stuff
p
r
i
vate for update
.
c
p
p
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmuro
v
Make SD
s
t
u
f
f
private
f
or update
.
c
p
p
commit
|
commitdiff
|
tree
2020-06-08
A
rte
m
Zh
m
urov
Move cons
t
rai
n
ts relat
e
d logic to constrai
n
ts file
commit
|
commitdiff
|
tree
2020-06-08
Artem Zh
m
urov
Unify V
d
W
a
n
d
E
lectrostatic kerne
l
enumerations in
.
.
.
commit
|
commitdiff
|
tree
2020-06-05
Artem Z
h
murov
Move calculation of kinetic energy to md_supp
o
rt
commit
|
commitdiff
|
tree
2020-06-05
A
r
t
em Zhm
u
rov
Make a error message less con
f
u
s
ing
commit
|
commitdiff
|
tree
2020-06-04
A
rtem Zh
m
urov
Ma
k
e a error m
e
s
sage l
e
s
s confusing
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmurov
Up
d
ate the r
e
lease notes
commit
|
commitdiff
|
tree
2020-06-04
Artem Zh
m
u
rov
Cool quote
commit
|
commitdiff
|
tree
2020-05-29
A
rtem Zhmurov
Unify
i
n
itializ
a
tion
of
G
PU
and C
P
U SET
T
LE
commit
|
commitdiff
|
tree
2020-05-26
Ar
t
em Zhmu
r
ov
R
e
m
o
ve
t
he dep
e
ndence
on
C
onstraints object on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-25
Artem
Zhm
u
r
o
v
Remove dependence on t_mdatom
s
fro
m
GP
U
v
ersion of
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
Artem Zhmurov
R
e
move de
p
endence
o
n t
_
m
d
atoms from pull code
commit
|
commitdiff
|
tree
2020-05-22
Arte
m
Zhmurov
Remove dependence of con
s
traints on t_
m
da
t
o
m
s
commit
|
commitdiff
|
tree
2020-05-22
A
rtem
Zhm
u
ro
v
R
e
move dependence of constrai
n
t
s
on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-15
Artem Zhmurov
Un
i
fy CUDA
and OpenCL look
u
p-table c
r
e
ation
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhm
u
rov
Remove the
d
uplic
a
ting
n
ote from the release not
e
s
commit
|
commitdiff
|
tree
2020-05-11
Artem
Zhmurov
Unify CUDA and OpenCL
l
ookup-t
a
ble
c
reation
commit
|
commitdiff
|
tree
2020-05-05
A
r
tem Zhmurov
Unify
C
UDA and
Op
e
nCL lookup
-
tab
l
e
c
reation
commit
|
commitdiff
|
tree
2020-05-04
Artem Zhmuro
v
Unify
CUDA
and
O
penCL loo
k
up-tab
l
e creation
commit
|
commitdiff
|
tree
2020-04-29
Artem Zhmurov
Fix th
e
number of s
t
eps check wh
e
n checkpoint is loaded
commit
|
commitdiff
|
tree
2020-04-27
Artem Zhmurov
Fi
x
th
e
removal
o
f COM
velocity in case of GP
U
update
commit
|
commitdiff
|
tree
2020-04-27
A
r
tem Zhmurov
Move P
B
C
setup out o
f
the
l
aunchKe
r
nel(
.
.
.
) in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-04-20
Artem
Z
hmurov
Fix the number of steps
check
w
h
en
chec
k
p
o
int is loaded
commit
|
commitdiff
|
tree
2020-04-16
Artem
Zhm
u
rov
Ne
w
cool qu
o
te
commit
|
commitdiff
|
tree
2020-04-16
A
rtem Z
h
mu
r
o
v
Unify CUDA and OpenCL lookup-
t
able crea
t
i
o
n
commit
|
commitdiff
|
tree
2020-03-25
Artem Zhmur
o
v
Make use of
the DeviceStreamManager
commit
|
commitdiff
|
tree
2020-03-23
Arte
m
Zhm
u
r
o
v
Introduce De
v
iceStreamMan
a
ge
r
commit
|
commitdiff
|
tree
2020-03-20
A
rtem Zhmurov
Add Ope
n
C
L
error reporting to G
P
U region tim
e
r
commit
|
commitdiff
|
tree
2020-03-20
A
rtem Zhmurov
S
ma
l
l fixes
to
t
he DeviceStre
a
m
commit
|
commitdiff
|
tree
2020-03-19
A
rt
e
m Zhmurov
S
t
o
re
D
evi
c
eInformatio
n
ins
i
de the Device
C
ontex
t
class
commit
|
commitdiff
|
tree
2020-03-19
Artem Zhmuro
v
Pass De
v
iceContext i
n
st
e
ad of GPU
r
untime
d
ata w
h
en
.
.
.
commit
|
commitdiff
|
tree
2020-03-18
A
rtem Zhmurov
Make some do
x
ygen e
r
ror
s
mor
e
clear
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
Co
m
bine
init
i
ali
z
a
tion
r
o
utines for
GPUs as
s
i
g
n
ed t
o
.
.
.
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
R
emo
v
e str
e
am
from G
P
U
kern
e
l lau
n
ch
c
onfig
commit
|
commitdiff
|
tree
2020-03-13
Artem
Zhmurov
U
se DeviceStream ini
t
(
.
.
.
)
f
unction t
o
cr
e
ate streams
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
Mak
e
DeviceSt
r
eam int
o
a
c
las
s
commit
|
commitdiff
|
tree
2020-03-11
Art
e
m Z
h
mu
r
ov
Fi
x
the post-submit fa
i
l
u
r
es
commit
|
commitdiff
|
tree
2020-03-11
Artem Zhm
u
rov
Ta
k
e over manag
e
ment of OpenCL cont
e
xt from PME an
d
.
.
.
commit
|
commitdiff
|
tree
2020-03-10
Arte
m
Zhmurov
Us
e
init(
.
.
) funct
i
on to bui
l
d De
v
iceContext
commit
|
commitdiff
|
tree
2020-03-09
Artem Zhmu
r
ov
Make De
v
iceC
o
ntex
t
into a proper
c
l
a
ss
commit
|
commitdiff
|
tree
2020-03-05
Artem
Zhm
u
rov
F
i
n
a
lize renaming of bEnerVir to co
m
put
e
Energy
A
ndVir
i
al
commit
|
commitdiff
|
tree
2020-03-04
Artem
Z
hmurov
Do not
c
ount P
M
E
o
nly rank whe
n
ini
t
ializing NBNXM
commit
|
commitdiff
|
tree
2020-03-03
Artem Zhmurov
Move the P
m
ePPCommGpu initialization
fro
m
f
o
r
cerec
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
A
rtem Zhmurov
Up
d
ate the message on whether update an
d
constraint
s
.
.
.
commit
|
commitdiff
|
tree
2020-02-25
Artem Z
h
murov
F
i
x
t
he RVe
c
to float3 conversion test
commit
|
commitdiff
|
tree
2020-02-22
A
r
tem Zhmurov
Add missing header
a
n
d
d
i
sa
b
le failing t
e
st
commit
|
commitdiff
|
tree
2020-02-21
A
r
tem Zhm
u
rov
Refactor and enable RVec to fl
o
at co
n
version test
commit
|
commitdiff
|
tree
2020-02-20
Art
e
m
Zhmurov
Do not call PME GPU buil
d
e
r in CPU code paths
commit
|
commitdiff
|
tree
2020-02-20
Artem
Z
hmu
r
ov
U
se GRO
M
ACS wrapp
e
rs for
EXPECT_THROW/NO
_
THROW in
PME
.
.
.
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmurov
Use CUDA f
l
o
at3 vect
o
r type instead o
f
fvec in G
P
U
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
A
r
tem
Zhmu
r
o
v
Clean up tri
v
ial fu
n
ctio
n
and duplicating macros
e
s
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Artem Zhm
u
rov
Fix the
n
i
ghtly
fa
i
lure
commit
|
commitdiff
|
tree
2020-02-08
Artem Zhmurov
Temporar
y
d
i
sa
b
le RVec
-
>
float3 conversion te
s
t to fix
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
Arte
m
Zh
m
urov
Use
RVec instead of float for x,
v
and f
d
evice buffers
commit
|
commitdiff
|
tree
2020-02-06
Artem Z
h
m
urov
Move Dev
i
ceInfo into G
P
U tra
i
ts
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmurov
M
a
k
e
OpenCL Dev
i
ceVendor into enum cl
a
s
s
and move to
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
Artem
Z
hmurov
Mov
e
non
-
bon
d
ed initiali
z
ation ou
t
of th
e
forcere
c
commit
|
commitdiff
|
tree
2020-02-05
Arte
m
Z
hm
u
rov
Fix
typo in and r
e
move a co
u
p
l
e
of
d
u
p
licates from
.
.
.
commit
|
commitdiff
|
tree
2020-02-03
Art
e
m Zh
m
u
r
o
v
Enable GP
U
u
p
date for suppor
t
ed cases o
f
FEP
commit
|
commitdiff
|
tree
2020-02-01
Arte
m
Zhmur
o
v
Couple cool quotes
commit
|
commitdiff
|
tree
2020-02-01
A
r
t
em Zhmurov
M
e
rge
"
Me
r
g
e
b
r
a
nch origin/release-2020 into master"
commit
|
commitdiff
|
tree
2020-01-30
A
r
t
em Zhmurov
Cleani
n
g booleans in
N
BNXM in OpenCL build
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
Reorganize GPU stuff in
i
t
i
alization i
n
PME-
o
nly
ran
k
s
commit
|
commitdiff
|
tree
2020-01-29
A
rtem Zhmu
r
ov
Split a
n
d mo
v
e
t
he checkDeviceBuffer(
.
.
.
)
f
unction
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
R
emove t
h
e rest of the device c
o
or
d
inat
e
s
m
ana
g
e
ment
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
Rename
U
pdateConstrain
t
sCuda to UpdateC
o
nstraints
G
pu
commit
|
commitdiff
|
tree
2020-01-23
Artem Z
h
murov
F
i
x a c
o
u
p
le of comm
a
s in cool quotes
commit
|
commitdiff
|
tree
2020-01-20
Artem Zhmu
r
o
v
Rename SettleCuda to
SettleGp
u
commit
|
commitdiff
|
tree
2020-01-20
Artem Zhmurov
R
e
name LincsCuda into Lin
c
sGp
u
commit
|
commitdiff
|
tree
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