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Fix DeviceStreamManager tests
2020-08-14
Ar
t
em Zhmuro
v
F
i
x D
e
viceS
t
reamManager tests
commit
|
commitdiff
|
tree
2020-07-29
Artem Zhmur
o
v
R
e
vert
c++-17 f
e
at
u
r
es that are not supported by CUD
A
.
.
.
commit
|
commitdiff
|
tree
2020-07-29
Artem Zhmurov
Revert c
+
+-17 features that are
n
ot supported by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
Ar
t
em Zhm
u
rov
F
i
x clang-tid
y
warni
n
g
commit
|
commitdiff
|
tree
2020-07-15
Artem Zhm
u
r
o
v
Fix
t
he su
s
picious st
r
i
ng lit
e
ral
error in GPU
s
tat
u
s
.
.
.
commit
|
commitdiff
|
tree
2020-07-07
Artem Zhm
u
rov
Mak
e
cl_nbp
a
ram into a str
u
ct
commit
|
commitdiff
|
tree
2020-06-26
Artem
Z
hmurov
Make holder
f
o
r si
m
ulation
c
onfi
g
u
ration
commit
|
commitdiff
|
tree
2020-06-25
Artem
Zh
m
urov
Ma
k
e
c
l_
n
bp
a
ram int
o
a struct
commit
|
commitdiff
|
tree
2020-06-24
Artem Zhmurov
Fix minor
n
it-picks
commit
|
commitdiff
|
tree
2020-06-22
A
rtem Z
h
m
urov
Re
m
o
ve
De
v
iceSt
r
e
a
m include
f
rom GPU traits
commit
|
commitdiff
|
tree
2020-06-12
Artem Zh
m
urov
Replace
c
o
m
pil
e
_
cpp_as_cuda(
.
.
.
)
w
i
th CUDA ru
n
time
.
.
.
commit
|
commitdiff
|
tree
2020-06-09
Artem
Zhm
u
rov
Ma
k
e SD s
t
uff private for update
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
A
r
tem
Zhmurov
Make SD stuff
p
r
i
vate for update
.
cpp
commit
|
commitdiff
|
tree
2020-06-08
Artem Zhmurov
Move cons
t
raints related logic t
o
constraints file
commit
|
commitdiff
|
tree
2020-06-08
Arte
m
Zhmurov
Unify
V
dW
and
E
lec
t
rostatic kernel
enu
m
era
t
i
o
ns in
.
.
.
commit
|
commitdiff
|
tree
2020-06-05
Art
e
m
Z
hmurov
Move calc
u
lation
of kinetic energy to
m
d
_sup
p
ort
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmurov
Make a error mess
a
ge less confusing
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmur
o
v
Cool
q
uote
commit
|
commitdiff
|
tree
2020-05-29
Art
e
m Zhmurov
Unify initializa
t
ion
of
G
PU and CPU
SETTLE
commit
|
commitdiff
|
tree
2020-05-26
Art
e
m Zhmu
r
ov
Remove the de
p
e
ndenc
e
on Constraints object on t
_
mdatoms
commit
|
commitdiff
|
tree
2020-05-25
A
r
tem Zhmurov
R
emove dependence on t_mdatoms fr
o
m GPU version of
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
Artem Zhmu
r
o
v
R
e
move dependence on t_mdatoms fro
m
pull code
commit
|
commitdiff
|
tree
2020-05-22
A
r
t
e
m Zhmurov
Remove
depe
n
dence of con
s
tra
i
nts on
t
_m
d
atoms
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhmurov
Remove
d
ependence of
constra
i
n
t
s on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-15
Artem Z
h
murov
Unif
y
CUDA and OpenCL looku
p
-
table creat
i
on
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhmuro
v
Remove the
d
u
plicati
n
g note
from the release
n
otes
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhmurov
Unify CUDA and OpenCL l
o
okup-table creatio
n
commit
|
commitdiff
|
tree
2020-05-05
Artem Zhmurov
Unify CUDA and OpenCL
l
o
okup-t
a
ble creation
commit
|
commitdiff
|
tree
2020-05-04
A
rtem Zhmu
r
ov
Unify CUDA and
O
penCL l
o
okup-
t
ab
l
e creation
commit
|
commitdiff
|
tree
2020-04-29
Ar
t
em Zh
m
uro
v
Fix the number of st
e
ps check when chec
k
point
is
load
e
d
commit
|
commitdiff
|
tree
2020-04-27
A
rt
e
m Zhm
u
ro
v
Fix the removal of COM velocity in case o
f
GPU update
commit
|
commitdiff
|
tree
2020-04-27
A
r
tem Zhmurov
Move PBC setup out
o
f the l
a
u
n
chKernel(
.
.
.
)
in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-04-20
Artem Zhmuro
v
Fix
the number of step
s
c
h
eck when ch
e
ckp
o
i
n
t is
loaded
commit
|
commitdiff
|
tree
2020-04-16
Ar
t
e
m
Z
hmur
o
v
New
c
ool quote
commit
|
commitdiff
|
tree
2020-04-16
Arte
m
Z
h
murov
Unif
y
CUDA and
O
penCL lookup-tabl
e
c
r
eation
commit
|
commitdiff
|
tree
2020-03-25
A
rt
e
m Zhmurov
Make use of the Dev
i
ceStrea
m
Manager
commit
|
commitdiff
|
tree
2020-03-23
Arte
m
Zhmu
r
ov
Intr
o
duce Devic
e
S
t
reamManager
commit
|
commitdiff
|
tree
2020-03-20
A
rt
e
m Zhmurov
Ad
d
OpenCL er
r
or report
i
ng to GPU re
g
ion ti
m
er
commit
|
commitdiff
|
tree
2020-03-20
A
rtem Zhmurov
S
m
a
l
l
fixes to the DeviceStream
commit
|
commitdiff
|
tree
2020-03-19
A
rtem Zhm
u
rov
S
t
ore DeviceInfor
m
ation insi
d
e t
h
e DeviceCo
n
text class
commit
|
commitdiff
|
tree
2020-03-19
A
r
tem Zhmur
o
v
Pass Device
C
ontext ins
t
ead of GP
U
r
u
nt
i
me data when
.
.
.
commit
|
commitdiff
|
tree
2020-03-18
Artem Zhmu
r
ov
Make som
e
d
oxygen errors more cle
a
r
commit
|
commitdiff
|
tree
2020-03-13
Art
e
m
Zh
m
urov
Combin
e
initializati
o
n
routin
e
s fo
r
GPUs ass
i
gned
to
.
.
.
commit
|
commitdiff
|
tree
2020-03-13
A
r
t
e
m Zhmurov
R
e
move st
r
e
a
m from GPU kern
e
l launch
c
on
f
ig
commit
|
commitdiff
|
tree
2020-03-13
Art
e
m Z
h
muro
v
Use DeviceStream init(
.
.
.
) functio
n
to creat
e
streams
commit
|
commitdiff
|
tree
2020-03-13
Artem Zh
m
ur
o
v
Make Device
S
tream into a class
commit
|
commitdiff
|
tree
2020-03-11
Ar
t
em Zhmurov
F
i
x
the
p
o
s
t
-submit
fa
i
lures
commit
|
commitdiff
|
tree
2020-03-11
Artem Z
h
murov
Take over mana
g
e
ment of OpenCL co
n
text from P
M
E
and
.
.
.
commit
|
commitdiff
|
tree
2020-03-10
Artem Zhmurov
Use init(
.
.
) function
t
o
bu
i
ld D
e
viceContext
commit
|
commitdiff
|
tree
2020-03-09
Artem Zhmurov
Make Device
C
ontext
into a proper
c
la
s
s
commit
|
commitdiff
|
tree
2020-03-05
Artem Zhmurov
F
i
nalize r
e
naming of
b
EnerVir t
o
compu
t
eEnergyAndViria
l
commit
|
commitdiff
|
tree
2020-03-04
Art
e
m Zhmurov
Do n
o
t count PME only rank when ini
t
i
a
lizing NBNX
M
commit
|
commitdiff
|
tree
2020-03-03
Artem Zhmurov
Move the P
m
e
PPCo
m
m
G
pu
i
nit
i
al
i
zation f
r
o
m fo
r
cer
e
c
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Artem Zhmuro
v
Update t
h
e mess
a
ge on whethe
r
up
d
ate and constraints
.
.
.
commit
|
commitdiff
|
tree
2020-02-25
Artem
Zhmurov
F
ix the RVec to
f
loat3 conversion t
e
st
commit
|
commitdiff
|
tree
2020-02-22
Artem Zhmu
r
ov
Add m
i
ssing header and
d
isa
b
le failing test
commit
|
commitdiff
|
tree
2020-02-21
A
r
tem Zhmurov
Re
f
actor and
enable RVec to float co
n
versi
o
n test
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmurov
Do not call
P
ME
GPU
builder in CPU c
o
de pa
t
h
s
commit
|
commitdiff
|
tree
2020-02-20
A
r
tem Zhmurov
Use GROMACS
w
rappers
for E
X
PEC
T
_
THROW/NO_THRO
W
in PME
.
.
.
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmurov
Use CUDA float3
ve
c
to
r
t
y
pe instead of fvec in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Ar
t
em Zhmurov
Clean up trivial
f
unction and duplicating macroses
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Artem Zhmurov
Fix the nightly f
a
ilure
commit
|
commitdiff
|
tree
2020-02-08
Arte
m
Zh
m
urov
Temporary dis
a
ble RVec
-
>float3 conversion test to fix
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
Artem Zhmurov
Use RV
e
c ins
t
ead of
float for x, v a
n
d
f
device buffers
commit
|
commitdiff
|
tree
2020-02-06
Artem Zhmurov
Move Devi
c
eInfo int
o
GPU
t
raits
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmurov
Ma
k
e OpenCL DeviceVendor into e
n
um cla
s
s
and move
to
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmurov
Move
n
on-
b
onded ini
t
ializati
o
n out of the f
o
rcerec
commit
|
commitdiff
|
tree
2020-02-05
A
rtem Zhmurov
Fix
typo in a
n
d remove a couple of d
u
plicates fro
m
.
.
.
commit
|
commitdiff
|
tree
2020-02-03
Artem Zhmuro
v
E
nable GPU u
p
date
for supported ca
s
e
s of FEP
commit
|
commitdiff
|
tree
2020-02-01
Artem
Zhmurov
Couple
cool
q
u
otes
commit
|
commitdiff
|
tree
2020-02-01
Artem Zhmurov
Merge
"
M
er
g
e b
r
anch o
r
igi
n
/
r
e
l
ea
s
e-
2
020 into mast
e
r
"
commit
|
commitdiff
|
tree
2020-01-30
Arte
m
Zhmurov
C
le
a
n
i
ng
boolea
n
s in NBNXM in Ope
n
C
L
build
commit
|
commitdiff
|
tree
2020-01-29
Arte
m
Zhmuro
v
Reorganize GPU stuff initialization in P
M
E-only ranks
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmu
r
ov
S
plit
and move the
c
h
e
ckDeviceBuffe
r
(
.
.
.
) f
u
nction
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhm
u
rov
R
emove
t
he rest of the
d
evice coo
r
dinates management
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
Rename Updat
e
Cons
t
r
a
intsCuda to UpdateCons
t
raintsGpu
commit
|
commitdiff
|
tree
2020-01-23
Artem Zhmurov
Fix a couple of commas in coo
l
q
uotes
commit
|
commitdiff
|
tree
2020-01-20
Artem Zhmur
o
v
Rename SettleCuda to SettleGpu
commit
|
commitdiff
|
tree
2020-01-20
Ar
t
em Zhmur
o
v
Rename LincsCuda into Lin
c
sGpu
commit
|
commitdiff
|
tree
2020-01-20
Artem Zhmurov
R
e
name LeapFro
g
Cuda t
o
LeapFro
g
Gpu
commit
|
commitdiff
|
tree
2020-01-13
Artem Zhmu
r
ov
Repor
t
i
f
update is running on the G
P
U
or on
t
he CPU
commit
|
commitdiff
|
tree
2020-01-09
A
r
t
e
m Zhmurov
Change
s
i
gn
a
ture of the set
P
bc(
.
.
.
) m
e
thod
i
n update
.
.
.
commit
|
commitdiff
|
tree
2020-01-09
Artem Zhmurov
Make PBC
t
y
p
e e
n
umerati
o
n
i
n
to PbcType enum c
l
ass
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Inform user why f
o
rcing G
P
U update is not possible
commit
|
commitdiff
|
tree
2019-12-31
A
r
tem Zhmurov
Add descr
i
p
t
ion of GMX_FORCE_UPDATE_DE
F
AULT_GPU
dev
.
.
.
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Fix gpuupdate matrix
commit
|
commitdiff
|
tree
2019-12-28
Artem Zhmurov
C
h
ange the behavior of the
GPU update UI
commit
|
commitdiff
|
tree
2019-12-27
Artem
Z
hmuro
v
Add a note
to the log file
w
hen -upd
a
te
gpu w
a
s
s
e
t
.
.
.
commit
|
commitdiff
|
tree
2019-12-27
Artem Zh
m
urov
Clea
n
bad auto-format in
d
ecidegpuu
s
age doxygen co
m
me
n
ts
commit
|
commitdiff
|
tree
2019-12-17
A
rtem Zhmu
r
ov
C
l
e
a
n-up buff
e
r-ops CUDA kerne
l
s
commit
|
commitdiff
|
tree
2019-12-13
Artem Zhmurov
Clean up outdated comments in md
.
cp
p
commit
|
commitdiff
|
tree
2019-12-12
Arte
m
Zhmur
o
v
Allow using GPU update with DD and u
p
date
g
roups
commit
|
commitdiff
|
tree
2019-12-11
Artem Zhmurov
E
n
a
b
l
e most of t
h
e pu
l
ling flavors with
GP
U
u
pd
a
te
commit
|
commitdiff
|
tree
2019-12-11
Artem Z
h
m
urov
Clarify what set
t
ing z
e
ro
t
o
some outp
u
t mdp op
t
i
o
n
s
.
.
.
commit
|
commitdiff
|
tree
2019-12-10
Artem Zhmurov
Avoid
u
nnecessary rein
t
erpr
e
t_c
a
st o
f
coordinates buffer
commit
|
commitdiff
|
tree
2019-12-10
Artem Zhmu
r
ov
Set GPU upd
a
te to false in ca
s
e of a rerun
commit
|
commitdiff
|
tree
2019-12-06
Artem Zhmurov
Pass array
re
f
in
s
tead
of casting t
o
basic array in
.
.
.
commit
|
commitdiff
|
tree
2019-11-29
Artem Zhmurov
P
r
int OpenCL error info
in case of failed assertion
.
.
.
commit
|
commitdiff
|
tree
2019-11-29
Artem Zhmurov
Make Leap-F
r
og CUDA k
e
rne
l
selection safe
r
commit
|
commitdiff
|
tree
2019-11-29
Artem Zhmurov
Rename some variables in G
P
U
Upda
t
e
commit
|
commitdiff
|
tree
next