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Remove the CPU hardware context from the general list of test hardware contexts
2020-09-17
Art
e
m
Zhmurov
Remove
t
he CPU hardware conte
x
t from t
h
e
general list
.
.
.
commit
|
commitdiff
|
tree
2020-09-15
Artem Zhmurov
Use common device context header for OpenC
L
commit
|
commitdiff
|
tree
2020-09-15
Artem Zhmurov
F
i
x VSi
t
e out of r
a
n
ge
e
rror mes
s
age
commit
|
commitdiff
|
tree
2020-09-14
Artem Z
h
m
u
ro
v
Use c
o
mmon d
e
vice co
n
text header
for
OpenCL
commit
|
commitdiff
|
tree
2020-09-11
Artem Zhmu
r
ov
Define stubs for GPU da
t
a stru
c
t
ures i
n
SYCL to make
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
A
r
tem
Z
hmurov
U
s
e common
d
e
v
ice context
header for OpenCL
commit
|
commitdiff
|
tree
2020-09-10
Artem Zhmurov
Use devi
c
e information
object instead of id wh
e
n pe
r
forming
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Artem Zhmurov
U
nify
more functio
n
s in
C
U
D
A and O
p
enCL implementati
o
ns
.
.
.
commit
|
commitdiff
|
tree
2020-09-09
Artem Zhmurov
Restore G
M
X_FORCE_UPDATE_DEFAULT_GPU envi
r
onment varible
.
.
.
commit
|
commitdiff
|
tree
2020-09-07
Ar
t
em
Z
hmurov
Remove in-bod
y
c
omment
f
rom init_f
o
r
cerec(
.
.
.
) funct
i
on
commit
|
commitdiff
|
tree
2020-09-07
Ar
t
em Zhmurov
F
i
x
clang-format
commit
|
commitdiff
|
tree
2020-09-07
Arte
m
Z
hmurov
A
c
cess the devic
e
status di
r
ectl
y
, rem
o
ve
th
e
getter
commit
|
commitdiff
|
tree
2020-08-24
Artem Zhmurov
Move
G
PU devices management into hardware subfolder
commit
|
commitdiff
|
tree
2020-08-14
A
r
t
e
m Zh
m
u
rov
Fix Devi
c
eStr
e
amManager test
s
commit
|
commitdiff
|
tree
2020-07-29
Ar
t
em Zh
m
urov
R
evert
c
++-17 fe
a
tures
t
hat are not sup
p
o
r
ted by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-29
Arte
m
Z
hmu
r
ov
Revert c++-
1
7 featu
r
es
that
a
re
n
ot supported b
y
C
U
DA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
Artem Zhmurov
Fix clang-tidy
warning
commit
|
commitdiff
|
tree
2020-07-15
A
rte
m
Zhmu
r
ov
F
i
x
the suspicious string lite
r
al
e
rro
r
in GPU
status
.
.
.
commit
|
commitdiff
|
tree
2020-07-07
A
r
tem Zhmurov
Make cl_nbpara
m
into a struct
commit
|
commitdiff
|
tree
2020-06-26
Arte
m
Z
hmurov
Make holder for simulation configura
t
ion
commit
|
commitdiff
|
tree
2020-06-25
A
rtem Zhmurov
M
ake cl_nbpa
r
am into
a s
t
ruct
commit
|
commitdiff
|
tree
2020-06-24
Artem Zh
m
uro
v
Fix m
i
nor n
i
t-pic
k
s
commit
|
commitdiff
|
tree
2020-06-22
Artem
Z
h
m
ur
o
v
Remov
e
DeviceStream incl
u
de from GPU
traits
commit
|
commitdiff
|
tree
2020-06-16
Artem Zhmu
r
o
v
Add
m
i
ssing
e
nd-of-line in the GPU
u
p
da
t
e a
s
signm
e
nt
.
.
.
commit
|
commitdiff
|
tree
2020-06-12
Artem Zhmu
r
ov
R
epl
a
ce c
o
m
p
ile_cp
p
_a
s
_
cuda(
.
.
.
) with CUDA
r
u
ntime
.
.
.
commit
|
commitdiff
|
tree
2020-06-09
A
r
tem Zhmurov
Make SD stuff
pr
i
vate f
o
r u
p
date
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
Arte
m
Zhmurov
Make SD stuff
pri
v
at
e
for upda
t
e
.
c
pp
commit
|
commitdiff
|
tree
2020-06-08
Ar
t
em
Z
hm
u
rov
Move const
r
a
i
nts related logic to constr
a
int
s
file
commit
|
commitdiff
|
tree
2020-06-08
Arte
m
Zhmu
r
o
v
Unif
y
VdW and E
l
ec
t
ros
t
atic kernel enumerations in
.
.
.
commit
|
commitdiff
|
tree
2020-06-05
Ar
t
em
Z
hmuro
v
Move c
a
lculati
o
n of kinet
i
c energy to md_support
commit
|
commitdiff
|
tree
2020-06-05
Artem
Zhmurov
M
a
ke a error
m
essage less confu
s
in
g
commit
|
commitdiff
|
tree
2020-06-04
Art
e
m Zhm
u
rov
Make a error message less confusing
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmurov
U
pdate the rel
e
ase
n
otes
commit
|
commitdiff
|
tree
2020-06-04
A
r
t
e
m Zhmurov
Cool qu
o
te
commit
|
commitdiff
|
tree
2020-05-29
A
r
t
e
m
Zhmurov
U
nify initialization of GPU an
d
CPU SETTLE
commit
|
commitdiff
|
tree
2020-05-26
Artem Zhmuro
v
Remove
the dependence
o
n Constraints o
b
ject on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-25
Artem Zhmuro
v
Re
m
ove dependence on t_mdatoms fr
o
m GP
U
versi
o
n
of
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
Art
e
m Zhmurov
Re
m
ove d
e
pendence on t_mdatoms from pull code
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhmurov
Remove
d
e
pen
d
ence of const
r
aints on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-22
A
r
tem Zhm
u
rov
R
e
move dependence
o
f
constraints on t_mdat
o
m
s
commit
|
commitdiff
|
tree
2020-05-15
Art
e
m Zhmurov
Unify CUDA and O
p
enCL l
o
o
k
u
p-table cr
e
ation
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhmurov
Re
m
ove the duplicating note from the
release notes
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhmuro
v
U
nify CUDA
and O
p
enCL loo
k
up-table creation
commit
|
commitdiff
|
tree
2020-05-05
Artem Zhmu
r
ov
U
nify
C
U
DA an
d
OpenCL lookup-table cr
e
a
t
i
on
commit
|
commitdiff
|
tree
2020-05-04
Artem Zhmurov
Unify
CUDA and Ope
n
CL
l
ooku
p
-
t
a
b
le c
r
e
a
tion
commit
|
commitdiff
|
tree
2020-04-29
Artem Zhm
u
r
o
v
Fix the number
o
f
steps check
wh
e
n checkpoint is loaded
commit
|
commitdiff
|
tree
2020-04-27
Artem Zhmurov
Fix
th
e
r
emoval of C
O
M vel
o
city in
c
ase o
f
GPU up
d
ate
commit
|
commitdiff
|
tree
2020-04-27
Artem
Zhmurov
Mov
e
PBC setup out of
t
he la
u
nchKernel(
.
.
.
) in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-04-20
Ar
t
e
m
Zhmurov
Fix t
h
e number of steps check when checkp
o
int i
s
l
o
aded
commit
|
commitdiff
|
tree
2020-04-16
Artem Z
h
m
u
r
ov
New coo
l
quote
commit
|
commitdiff
|
tree
2020-04-16
Ar
t
em Zhmurov
U
n
if
y
CUDA and OpenCL lookup-
t
able creatio
n
commit
|
commitdiff
|
tree
2020-03-25
Artem
Zhmurov
Make use
of the Devi
c
eStreamM
a
n
a
ge
r
commit
|
commitdiff
|
tree
2020-03-23
Artem
Z
hmuro
v
Int
r
o
duce De
v
ic
e
Str
e
amManager
commit
|
commitdiff
|
tree
2020-03-20
Ar
t
em Z
h
murov
Add OpenCL error reporting to
G
PU r
e
gio
n
timer
commit
|
commitdiff
|
tree
2020-03-20
Artem Zhmurov
Smal
l
fixe
s
to t
h
e DeviceSt
r
e
am
commit
|
commitdiff
|
tree
2020-03-19
A
r
tem
Z
hmur
o
v
St
o
re DeviceIn
f
ormatio
n
in
s
ide
t
he Device
C
ontext c
l
ass
commit
|
commitdiff
|
tree
2020-03-19
Art
e
m Zhmurov
Pass Devi
c
eContext instead of GPU
r
u
n
time data wh
e
n
.
.
.
commit
|
commitdiff
|
tree
2020-03-18
Artem
Z
h
murov
Make some
d
oxygen errors more clear
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
Combine i
n
i
tialization routines fo
r
GPU
s
a
ssigned to
.
.
.
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
Remove stre
a
m f
r
om GPU ke
r
nel launch co
n
fig
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
U
s
e
DeviceStrea
m
init(
.
.
.
) functio
n
to
c
reate streams
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmu
r
ov
Make DeviceStrea
m
into
a c
l
as
s
commit
|
commitdiff
|
tree
2020-03-11
Ar
t
em Zh
m
urov
Fix the post
-
su
b
mit
f
ailures
commit
|
commitdiff
|
tree
2020-03-11
Artem Z
h
m
u
rov
Take over management of Op
e
nCL context from P
M
E and
.
.
.
commit
|
commitdiff
|
tree
2020-03-10
Artem Z
h
murov
Use init
(
.
.
) fun
c
tion
to build DeviceContext
commit
|
commitdiff
|
tree
2020-03-09
Artem Zhmurov
M
a
k
e Device
C
ontext into a prope
r
c
lass
commit
|
commitdiff
|
tree
2020-03-05
Art
e
m Zhmurov
Finalize rena
m
i
n
g of
bEn
e
rVir to computeEnerg
y
AndVirial
commit
|
commitdiff
|
tree
2020-03-04
Artem Zhmurov
Do not
c
oun
t
PM
E
only
r
ank when initializi
n
g NBNXM
commit
|
commitdiff
|
tree
2020-03-03
Artem Zhmurov
M
o
ve th
e
PmeP
P
CommGpu ini
t
ia
l
ization from forcerec
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Artem
Z
hmurov
Upda
t
e the me
s
sa
g
e on whether update and
c
o
nstrain
t
s
.
.
.
commit
|
commitdiff
|
tree
2020-02-25
A
r
t
em
Zhmurov
Fix the
RVec to float3 conversion test
commit
|
commitdiff
|
tree
2020-02-22
Artem
Z
hmu
r
ov
A
dd missing header and disable failin
g
test
commit
|
commitdiff
|
tree
2020-02-21
Art
e
m
Zhmuro
v
Refactor
and enable RVec to float c
o
nver
s
ion test
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhm
u
r
ov
Do not
call PME GPU builder in CPU
co
d
e paths
commit
|
commitdiff
|
tree
2020-02-20
Art
e
m
Z
h
m
uro
v
Use GROMACS wrappers for EXPECT_THRO
W
/NO_THROW
in P
M
E
.
.
.
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmur
o
v
Use C
U
DA f
l
oat3 ve
c
t
o
r ty
p
e instead of fvec in
GPU
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Artem Zhmurov
Cle
a
n up t
r
ivial
function and duplicating
ma
c
r
oses
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Artem Zhmurov
F
ix th
e
nightly
failure
commit
|
commitdiff
|
tree
2020-02-08
Artem
Z
hmurov
Tem
p
orary disabl
e
R
Vec->f
l
oat3 conv
e
r
s
ion test to fix
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
Artem Zhmurov
Use
R
Vec instead of
f
l
oat
f
o
r
x, v and f devic
e
bu
f
fe
r
s
commit
|
commitdiff
|
tree
2020-02-06
Artem Zhmurov
Mo
v
e DeviceIn
f
o into GPU
t
raits
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmurov
Make Ope
n
CL
D
e
viceVendor i
n
to enum class and move to
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
Ar
t
em Zhmur
o
v
Move non-
b
o
n
d
e
d initializat
i
on
o
ut o
f
t
h
e forcerec
commit
|
commitdiff
|
tree
2020-02-05
A
r
tem Zhmurov
Fix typo in
a
nd remove a co
u
p
l
e
of dupl
i
cates
from
.
.
.
commit
|
commitdiff
|
tree
2020-02-03
Artem Zhmur
o
v
Enabl
e
G
PU update for suppo
r
ted cases of FEP
commit
|
commitdiff
|
tree
2020-02-01
Arte
m
Zhmuro
v
Couple cool quote
s
commit
|
commitdiff
|
tree
2020-02-01
A
r
t
e
m
Zhmuro
v
Me
r
ge "Merge b
r
anch orig
i
n/release-2020 into m
a
s
ter"
commit
|
commitdiff
|
tree
2020-01-30
Artem Zhmur
o
v
Clea
n
i
n
g booleans in NBNXM in OpenCL build
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
Reorga
n
ize GPU stuff initiali
z
a
t
ion
in
PME-only ranks
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhm
u
rov
Sp
l
i
t
a
n
d move the chec
k
D
evice
B
u
f
fer
(
.
.
.
) fun
c
tion
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Artem
Zhmurov
Remove the
rest o
f
the device coordinates man
a
gement
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhm
u
r
ov
Rename Up
d
ate
C
onstr
a
intsCuda to UpdateCo
n
straintsG
p
u
commit
|
commitdiff
|
tree
2020-01-23
A
rtem Zhm
u
r
o
v
Fix a co
u
ple of commas in
c
ool
quotes
commit
|
commitdiff
|
tree
2020-01-20
Artem Zhmurov
Ren
a
me
SettleCuda t
o
SettleGpu
commit
|
commitdiff
|
tree
2020-01-20
Artem Zhmurov
Rename
LincsCuda
i
n
to LincsGpu
commit
|
commitdiff
|
tree
2020-01-20
Artem Zhmuro
v
R
ena
m
e
L
e
apFrogCuda
t
o
L
e
apFr
o
g
G
pu
commit
|
commitdiff
|
tree
2020-01-13
A
rtem Zh
m
urov
Repor
t
if
update is r
u
nning o
n
the
G
PU
or on
t
he CPU
commit
|
commitdiff
|
tree
2020-01-09
Artem
Z
hmuro
v
Change
s
i
g
nature
of the setPbc(
.
.
.
) method in update
.
.
.
commit
|
commitdiff
|
tree
2020-01-09
Artem Zhmurov
Make PBC type enumeratio
n
int
o
Pbc
T
ype en
u
m class
commit
|
commitdiff
|
tree
2019-12-31
Ar
t
em
Z
hmurov
Info
r
m user why forcing GPU upd
a
te is not possi
b
le
commit
|
commitdiff
|
tree
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