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Make a error message less confusing
2020-06-04
A
r
tem
Z
hmurov
Make a
e
rror message
less
c
on
f
using
commit
|
commitdiff
|
tree
2020-06-04
A
rtem Zhmur
o
v
Coo
l
quote
commit
|
commitdiff
|
tree
2020-05-29
Arte
m
Zhmurov
Unify in
i
tialization of GPU and CPU
S
ETTLE
commit
|
commitdiff
|
tree
2020-05-26
Arte
m
Zhmuro
v
R
e
move
the de
p
endence
o
n
Constraints object on t_md
a
toms
commit
|
commitdiff
|
tree
2020-05-25
Ar
t
em
Z
hmurov
R
emove
d
ependence on t_mdatom
s
f
r
om
G
PU versio
n
of
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
Artem Zhmu
r
o
v
R
e
move dependence
o
n t_mdat
o
ms fr
o
m p
u
ll code
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhm
u
rov
Remove depen
d
ence
of
c
onstrain
t
s on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhmurov
Remov
e
depend
e
nce of con
s
traints on t_mda
t
oms
commit
|
commitdiff
|
tree
2020-05-15
Ar
t
em Zhmu
r
o
v
Unify CU
D
A
and OpenCL l
o
o
ku
p
-t
a
ble creation
commit
|
commitdiff
|
tree
2020-05-11
A
r
t
e
m Zhmur
o
v
R
e
move t
h
e
d
uplicating note fr
o
m th
e
re
l
ease notes
commit
|
commitdiff
|
tree
2020-05-11
A
rtem Zhmuro
v
Unify C
U
DA and
OpenCL lookup-table creation
commit
|
commitdiff
|
tree
2020-05-05
Artem Zhmurov
U
n
ify C
U
DA an
d
OpenCL lo
o
kup-
t
able cre
a
tion
commit
|
commitdiff
|
tree
2020-05-04
Artem
Z
hmurov
Unify CUDA and O
p
e
nCL lo
o
k
u
p-table creation
commit
|
commitdiff
|
tree
2020-04-29
Artem Zhmurov
Fix t
h
e number
o
f steps che
c
k when checkpoint is loaded
commit
|
commitdiff
|
tree
2020-04-27
A
rtem Zhmuro
v
Fix the removal o
f
CO
M
v
e
l
ocity in case of GP
U
update
commit
|
commitdiff
|
tree
2020-04-27
A
r
tem Zhmurov
Move PBC setup out
o
f the
l
a
unchKe
r
nel(
.
.
.
) in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-04-20
Art
e
m Z
h
murov
Fi
x
the n
u
m
ber
of
s
t
e
ps check when checkpoint i
s
l
oaded
commit
|
commitdiff
|
tree
2020-04-16
Artem
Z
hmu
r
ov
New cool quote
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmuro
v
Unify CUDA and OpenCL lookup-t
a
ble c
r
eation
commit
|
commitdiff
|
tree
2020-03-25
A
r
t
em Zhm
u
rov
Make use of
the DeviceS
t
reamM
a
nager
commit
|
commitdiff
|
tree
2020-03-23
A
r
tem Zhmurov
Intr
o
duc
e
De
v
iceStream
M
anager
commit
|
commitdiff
|
tree
2020-03-20
Artem Zhmu
r
ov
Add OpenC
L
error reporting to GP
U
r
e
g
i
o
n timer
commit
|
commitdiff
|
tree
2020-03-20
Artem Zhmurov
S
m
all
f
i
xes t
o
the DeviceStream
commit
|
commitdiff
|
tree
2020-03-19
Artem Zhmu
r
ov
Store DeviceInformatio
n
inside the DeviceContext
c
lass
commit
|
commitdiff
|
tree
2020-03-19
Artem Zh
m
u
rov
Pass
De
v
iceContext instea
d
of GPU r
u
ntime data when
.
.
.
commit
|
commitdiff
|
tree
2020-03-18
A
rtem Zhmurov
M
ake some
d
oxygen err
o
r
s
more clea
r
commit
|
commitdiff
|
tree
2020-03-13
A
r
tem Z
h
murov
Combine
initiali
z
a
tion routin
e
s for GPUs assigned to
.
.
.
commit
|
commitdiff
|
tree
2020-03-13
Arte
m
Z
h
murov
R
e
mov
e
stream from GPU k
e
rnel launc
h
c
o
n
f
ig
commit
|
commitdiff
|
tree
2020-03-13
Ar
t
e
m
Z
h
murov
Use Dev
i
ceStream init(
.
.
.
)
f
unct
i
o
n
to create strea
m
s
commit
|
commitdiff
|
tree
2020-03-13
Artem Zh
m
u
r
o
v
Make
DeviceStream into a class
commit
|
commitdiff
|
tree
2020-03-11
Artem Z
h
murov
Fix the post-submit fail
u
re
s
commit
|
commitdiff
|
tree
2020-03-11
A
r
tem Zhmurov
T
a
k
e
o
ver
ma
n
agement of OpenCL context from P
M
E and
.
.
.
commit
|
commitdiff
|
tree
2020-03-10
Artem
Z
hm
u
rov
Use init(
.
.
) fu
n
ction to bu
i
ld D
e
viceContex
t
commit
|
commitdiff
|
tree
2020-03-09
A
r
tem Zhmurov
Make Dev
i
ce
C
onte
x
t into a prope
r
class
commit
|
commitdiff
|
tree
2020-03-05
Artem Zhmurov
Finalize renaming
o
f bEnerVir to compu
t
eEnerg
y
AndVir
i
a
l
commit
|
commitdiff
|
tree
2020-03-04
Artem Zhmurov
Do no
t
coun
t
PME only
rank when initializing NBNXM
commit
|
commitdiff
|
tree
2020-03-03
Art
e
m Zhmurov
Move
the
P
m
ePPC
o
mmGpu in
i
tial
i
zati
o
n from forcerec
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Arte
m
Zhmurov
Upd
a
te t
h
e message on wh
e
ther upd
a
te
and
cons
t
ra
i
nts
.
.
.
commit
|
commitdiff
|
tree
2020-02-25
A
rtem
Z
h
murov
Fix the R
V
e
c to floa
t
3 conversi
o
n te
s
t
commit
|
commitdiff
|
tree
2020-02-22
Artem Zhmurov
Add missi
n
g header and
d
isable failing test
commit
|
commitdiff
|
tree
2020-02-21
Art
e
m
Z
hmurov
Refactor and
enable RVe
c
to float conve
r
s
ion te
s
t
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmurov
Do not call PME GPU bui
l
der in
C
PU cod
e
paths
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmurov
Use GROMACS wr
a
ppers
for EXPECT_THRO
W
/
N
O_
T
HROW i
n
PME
.
.
.
commit
|
commitdiff
|
tree
2020-02-20
Art
e
m Z
h
mu
r
ov
Use CU
D
A float3 vector type instead of fvec in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Ar
t
em
Zhmurov
C
lean u
p
trivial f
u
n
ction and
du
p
licat
i
ng
macroses
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Ar
t
e
m
Z
hm
u
rov
Fix
the
n
ightly fail
u
re
commit
|
commitdiff
|
tree
2020-02-08
Arte
m
Zhmurov
Temp
o
rary d
i
sable
R
V
e
c->float3 conversion t
e
st to fix
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
A
r
tem Zhmurov
U
se R
V
ec
i
nstead of float for x, v
and f device buffers
commit
|
commitdiff
|
tree
2020-02-06
Artem
Zh
m
urov
Move DeviceInfo
in
t
o GPU
t
raits
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmur
o
v
Make Ope
n
CL Devic
e
Vendo
r
into enum
class
an
d
move to
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
Ar
t
e
m Zhmurov
Move non-
b
o
nded initializ
a
tio
n
out of the forcerec
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmurov
F
ix
t
y
p
o in and remove a couple o
f
duplic
a
tes from
.
.
.
commit
|
commitdiff
|
tree
2020-02-03
Artem Zhmu
r
ov
Enable G
P
U upd
a
te for su
p
ported cases
o
f
FEP
commit
|
commitdiff
|
tree
2020-02-01
Artem Zhmurov
Couple c
o
ol quotes
commit
|
commitdiff
|
tree
2020-02-01
Artem Zhmuro
v
Merge "
M
erge branch o
r
ig
i
n
/r
e
lease-2020 into maste
r
"
commit
|
commitdiff
|
tree
2020-01-30
Ar
t
em Zhmurov
Cleaning bo
o
leans in NBNXM in OpenCL build
commit
|
commitdiff
|
tree
2020-01-29
Artem
Z
hmurov
Reorganize G
P
U stuff initialization in PME-only ra
n
k
s
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
S
pl
i
t and mov
e
the checkDeviceBuffer
(
.
.
.
) function
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Artem
Z
h
m
urov
Remo
v
e
the rest o
f
the device coordi
n
a
t
e
s management
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhm
u
rov
Rename UpdateConstraintsC
u
da to UpdateConstr
a
i
ntsGpu
commit
|
commitdiff
|
tree
2020-01-23
Artem Zhmurov
Fix a c
o
u
ple of comm
a
s
i
n
cool
q
uotes
commit
|
commitdiff
|
tree
2020-01-20
Artem Z
h
mur
o
v
Rename
S
ettleCu
d
a
to SettleG
p
u
commit
|
commitdiff
|
tree
2020-01-20
Artem
Zhmurov
Rena
m
e
L
i
ncsCuda i
n
to Lin
c
s
G
pu
commit
|
commitdiff
|
tree
2020-01-20
Arte
m
Z
h
mur
o
v
Rename L
e
apF
r
ogCuda to LeapFrogGpu
commit
|
commitdiff
|
tree
2020-01-13
Art
e
m Zhmurov
Report
i
f update is
r
unn
i
n
g on the GPU or o
n
the CPU
commit
|
commitdiff
|
tree
2020-01-09
Artem
Z
hmuro
v
Ch
a
nge si
g
nature of the setPbc(
.
.
.
)
m
ethod in update
.
.
.
commit
|
commitdiff
|
tree
2020-01-09
Arte
m
Zhmurov
Make P
B
C type enu
m
eration
into
PbcType enum class
commit
|
commitdiff
|
tree
2019-12-31
Ar
t
e
m
Z
hmurov
Inform use
r
w
hy forcing GPU update is not poss
i
bl
e
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Add description
o
f G
M
X
_
F
ORCE
_
UPDATE_DEF
A
UL
T
_GPU dev
.
.
.
commit
|
commitdiff
|
tree
2019-12-31
Artem
Zhmurov
Fix gpuupdate matrix
commit
|
commitdiff
|
tree
2019-12-28
Artem
Zhmu
r
o
v
Change the be
h
avio
r
o
f the
G
P
U
u
p
d
ate UI
commit
|
commitdiff
|
tree
2019-12-27
Ar
t
em
Zhmur
o
v
A
d
d a note to the log file wh
e
n -
u
pd
a
te gpu
was set
.
.
.
commit
|
commitdiff
|
tree
2019-12-27
Artem Zhmurov
Clean bad au
t
o-f
o
rmat in decidegpuusage doxy
g
en comments
commit
|
commitdiff
|
tree
2019-12-17
A
r
tem Zh
m
urov
Clean-up buffer-
o
ps CUDA k
e
r
nels
commit
|
commitdiff
|
tree
2019-12-13
Art
e
m Zhmurov
C
l
ean u
p
o
utdated comments in
m
d
.
cpp
commit
|
commitdiff
|
tree
2019-12-12
Artem Zhmurov
A
llow usi
n
g GPU up
d
a
t
e
with DD and update grou
p
s
commit
|
commitdiff
|
tree
2019-12-11
Ar
t
em Zh
m
uro
v
E
nable most of the pullin
g
flavors with GPU update
commit
|
commitdiff
|
tree
2019-12-11
Artem Zhm
u
rov
Clarify what setting zero to some out
p
ut m
d
p options
.
.
.
commit
|
commitdiff
|
tree
2019-12-10
A
rtem Zhmurov
Av
o
id unnec
e
s
s
ary reinterpret_cast of coordinates buffer
commit
|
commitdiff
|
tree
2019-12-10
Artem Zhmurov
Set GPU u
p
date
to f
a
l
s
e
in case of a rerun
commit
|
commitdiff
|
tree
2019-12-06
Artem Zhmurov
Pass a
r
ray ref instead of
c
ast
i
ng to
basic a
r
ray in
.
.
.
commit
|
commitdiff
|
tree
2019-11-29
Artem Zh
m
urov
Print OpenCL
e
rr
o
r info in
c
a
s
e of fa
i
l
e
d a
s
sertion
.
.
.
commit
|
commitdiff
|
tree
2019-11-29
A
rtem Zhmurov
Make Leap-F
r
og
CUDA kernel
s
e
lect
i
on
safer
commit
|
commitdiff
|
tree
2019-11-29
Artem Zhmurov
Rename
s
ome variables in G
P
U Update
commit
|
commitdiff
|
tree
2019-11-28
Artem Zhmuro
v
Clear d
e
vi
c
e force buffer
i
f it was rea
l
located
commit
|
commitdiff
|
tree
2019-11-28
Arte
m
Zhmu
r
o
v
Fix pressure couplin
g
wi
t
h GPU update
commit
|
commitdiff
|
tree
2019-11-27
Arte
m
Z
h
murov
Combine
t
wo bo
o
leans in
md loop
commit
|
commitdiff
|
tree
2019-11-27
Arte
m
Zhmurov
A
d
d metho
d
f
or
c
o
ordinates scaling into GPU updat
e
.
.
.
commit
|
commitdiff
|
tree
2019-11-26
Artem Zhmurov
Remove t
h
e PBC
management from L
I
NC
S
,
S
ETTLE and Le
a
p
.
.
.
commit
|
commitdiff
|
tree
2019-11-25
Artem Zh
m
urov
Use same matrix
f
or Parri
n
el
l
o-Ra
h
man a
n
d
Berendsen
.
.
.
commit
|
commitdiff
|
tree
2019-11-25
Ar
t
e
m
Zhmur
o
v
Fix index mapping i
s
sue with LINC
S
on
GPU
commit
|
commitdiff
|
tree
2019-11-23
Art
e
m Zhmurov
New
co
o
l quote
commit
|
commitdiff
|
tree
2019-11-20
Artem Zh
m
urov
Add
D
2H
c
opies for the chec
k
p
o
inting
commit
|
commitdiff
|
tree
2019-11-20
A
r
tem
Z
hmurov
M
ove t
h
e copy
o
f th
e
velocities for
the output closer
.
.
.
commit
|
commitdiff
|
tree
2019-11-19
Artem Zhmu
r
o
v
Fix icc
-
19 warning in nightly matrix
commit
|
commitdiff
|
tree
2019-11-15
Artem Zhmurov
Re
m
o
v
ing code duplications i
n
S
t
atePr
o
pagatorD
a
taG
p
u
commit
|
commitdiff
|
tree
2019-11-13
Artem Zhmurov
Use same mat
r
ix
for
Pa
r
rinello-Ra
h
man and Berendse
n
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Ar
t
em Zhmurov
Remove excess
i
v
e
H
2D
and
D2H copies of f
o
r
c
es wh
e
n
.
.
.
commit
|
commitdiff
|
tree
2019-10-29
Arte
m
Zh
m
urov
Dis
a
ble GPU u
p
date w
h
en coordi
n
a
t
e
s swapping is enabled
commit
|
commitdiff
|
tree
2019-10-29
A
rtem Zh
m
urov
S
w
itc
h
th
e
G
P
U buffer ops on when update is
on G
P
U
commit
|
commitdiff
|
tree
next