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Centralize management of coordinates ready on GPU event
2019-10-12
Artem Zhmurov
Cent
r
alize managem
e
n
t
of coordinates ready on GPU
e
ve
n
t
commit
|
commitdiff
|
tree
2019-10-11
Art
e
m Zhmu
r
ov
W
rong locality was used wh
e
n ignorin
g
the PME
f
orce
.
.
.
commit
|
commitdiff
|
tree
2019-10-10
Artem Z
h
murov
A
d
d
ma
n
agement
f
or velocities and
forces co
p
y
events
.
.
.
commit
|
commitdiff
|
tree
2019-10-08
Artem
Zhmuro
v
Fix for the
r
ecent nigh
t
ly failure
commit
|
commitdiff
|
tree
2019-10-07
Artem
Zhmurov
Pass the GPU st
r
eams to StatePropagatorDat
a
Gpu constr
u
ctor
commit
|
commitdiff
|
tree
2019-10-07
A
rtem Zhmurov
Cle
a
n
up the comments s
e
c
tion
s
i
n Up
d
ate-Co
n
strain
commit
|
commitdiff
|
tree
2019-10-07
Artem Zhmurov
F
ix a
b
ug in GPU hal
o
exchange in
i
tialization
commit
|
commitdiff
|
tree
2019-10-03
Artem Zhmuro
v
F
i
x the bu
g
w
ith offloading the
P
ME-only
r
anks to GPU
commit
|
commitdiff
|
tree
2019-10-02
A
rtem Zhmurov
E
liminate D2D
c
o
p
y in up
d
ate co
n
str
a
ints
commit
|
commitdiff
|
tree
2019-10-01
Artem Zhm
u
rov
StatePro
p
a
g
atorDa
t
aGpu object to manage GPU for
c
e
s
.
.
.
commit
|
commitdiff
|
tree
2019-09-27
Artem Zhmurov
Slight im
p
ro
v
em
e
nts to GPU update/constraints initia
l
ization
commit
|
commitdiff
|
tree
2019-09-27
A
rtem Z
h
murov
Introduce strea
m
m
a
nagem
e
nt
t
o GPU Update-Constra
i
n
ts
commit
|
commitdiff
|
tree
2019-09-22
A
rtem Zhmurov
Disable GPU upd
a
te/constraints when nei
t
he
r
PME
nor
.
.
.
commit
|
commitdiff
|
tree
2019-09-12
Artem Zhm
u
rov
Cha
n
ge Padd
e
dVector
t
o Padde
d
Ho
s
tVector for force CPU
.
.
.
commit
|
commitdiff
|
tree
2019-09-11
Artem Zhmur
o
v
Fix
f
or the pos
t
-
submit
f
a
il
u
r
e
commit
|
commitdiff
|
tree
2019-09-11
Artem
Zhmurov
Decouple GPU forc
e
buffer management from buffer ops
.
.
.
commit
|
commitdiff
|
tree
2019-09-11
A
r
te
m
Z
hmurov
Decouple coordinates
b
u
f
fer manage
m
e
n
t
f
r
om
buffer
.
.
.
commit
|
commitdiff
|
tree
2019-09-11
Artem Zhmurov
Reorganize PME code:
commit
|
commitdiff
|
tree
2019-09-10
Artem Zhmurov
Ma
k
i
ng
D
evice
B
u
ffer avai
l
ible in
non-GPU builds
commit
|
commitdiff
|
tree
2019-09-03
Artem Zh
m
urov
A
dd Parr
i
nel
l
o-R
a
hman p
r
essure
coupli
n
g
to CUDA Leap
.
.
.
commit
|
commitdiff
|
tree
2019-08-26
A
rtem Zhmuro
v
Add tempera
t
u
r
e
cou
p
ling t
o
CUDA Leap
-
Fr
o
g
integ
r
at
o
r
commit
|
commitdiff
|
tree
2019-08-25
A
r
tem Zhm
u
rov
M
a
ke use of recent changes to prepare
K
e
rne
l
Arguments
.
.
.
commit
|
commitdiff
|
tree
2019-08-25
Artem Zhmu
r
ov
Misceleneous im
p
rov
e
ments to the
Lea
p
Frog tests
commit
|
commitdiff
|
tree
2019-08-14
Artem Zhmurov
BugFix: Zeroi
n
g
the pa
d
de
d
area of coo
r
dinates vectors
.
.
.
commit
|
commitdiff
|
tree
2019-08-13
Artem Zhmurov
M
ake
u
se of r
e
feren
c
e data in i
n
tegrator tests
commit
|
commitdiff
|
tree
2019-08-13
A
rtem Zhmurov
M
a
ke
use of re
f
er
e
nc
e
dat
a
in SETTLE
t
es
t
s
commit
|
commitdiff
|
tree
2019-08-09
Artem Z
h
murov
Pre
p
are Update and Cons
t
ra
i
n
t
s for Domain De
c
omposition
commit
|
commitdiff
|
tree
2019-08-09
Artem Zhmurov
Refactoring of
t
h
e
S
E
TTLE
t
ests
commit
|
commitdiff
|
tree
2019-08-08
Artem Zhmurov
Refactor Leap-Frog tes
t
s
a
nd connec
t
them to CPU v
e
rsion
commit
|
commitdiff
|
tree
2019-08-06
Artem Zhmu
r
ov
Fix for cmake lists i
n
mdli
b
tests
commit
|
commitdiff
|
tree
2019-08-06
Artem Z
h
murov
Re
m
ove PImpl
s
caffolding f
r
o
m
CUDA
version
of Leap
.
.
.
commit
|
commitdiff
|
tree
2019-07-31
Arte
m
Zh
m
urov
Change the f
i
le struct
u
re
in constraints t
e
sts
commit
|
commitdiff
|
tree
2019-07-31
Artem Zhmurov
Introduc
e
function that checks if the compu
t
ations
.
.
.
commit
|
commitdiff
|
tree
2019-07-26
A
rtem Zhmu
r
ov
R
e
move PImpl scaffolding from CUDA vers
i
on
o
f
SETTLE
commit
|
commitdiff
|
tree
2019-07-05
Art
e
m Zhmurov
Remo
v
e
PImpl scaffoldin
g
from CUDA vers
i
on o
f
LINCS
commit
|
commitdiff
|
tree
2019-07-04
Artem Zhmurov
U
s
e rea
l
locateDeviceB
u
ffer(
.
.
.
) in CU
D
A version
o
f
.
.
.
commit
|
commitdiff
|
tree
2019-07-03
Artem Zhmurov
E
a
rly ex
i
t for CUDA versions of SET
T
LE
a
nd LI
N
CS
commit
|
commitdiff
|
tree
2019-07-03
A
rtem Zhmurov
Memory manageme
n
t
fixes in CU
D
A
ve
r
si
o
n
o
f LINCS
commit
|
commitdiff
|
tree
2019-07-03
Artem Zhmurov
Combine C
U
DA Le
a
p-Frog, LIN
C
S and SETTLE
.
II
.
commit
|
commitdiff
|
tree
2019-06-18
Arte
m
Zhm
u
rov
Combine CUDA Leap-Fr
o
g,
L
INCS and
SETTLE
.
I
.
commit
|
commitdiff
|
tree
2019-06-18
A
rtem Zhmurov
Bug fi
x
: C
o
nstra
i
nts t
e
s
ts are not i
n
stantia
t
e
d
with
.
.
.
commit
|
commitdiff
|
tree
2019-05-24
Art
e
m
Z
hmurov
Clarify w
h
ich of the main ene
r
g
y
t
e
r
ms a
r
e
p
ri
n
ted
.
commit
|
commitdiff
|
tree
2019-05-24
Artem Zhmurov
Cla
r
ify the EnergyOutput III
commit
|
commitdiff
|
tree
2019-05-24
Artem Z
h
murov
Clarify the
Energy
O
utput
II
commit
|
commitdiff
|
tree
2019-05-13
Artem Zhmurov
C
l
ar
i
fy th
e
EnergyOutput
I
commit
|
commitdiff
|
tree
2019-05-12
Art
e
m Z
h
muro
v
CUDA version of
L
eap
-
F
r
og integrator with
b
a
sic test
s
commit
|
commitdiff
|
tree
2019-05-06
Artem Z
h
m
urov
Fixing mino
r
mem
o
ry issues in
M
D
Lib
commit
|
commitdiff
|
tree
2019-05-02
Artem Zhmurov
U
se test with par
a
m
e
t
ers fo
r
Energ
y
Out
p
u
t
commit
|
commitdiff
|
tree
2019-04-30
Artem Zhm
u
r
o
v
CUD
A
version
of SE
T
TLE
a
lgorith
m
with
ba
s
i
c tests
commit
|
commitdiff
|
tree
2019-04-29
Ar
t
em Zhmurov
Fix fo
r
the CUDA versio
n
of LINCS
commit
|
commitdiff
|
tree
2019-04-28
A
rtem Z
h
murov
CU
D
A version of LINCS constraints
.
commit
|
commitdiff
|
tree
2019-04-25
Artem
Z
h
murov
Improv
e
ment
s
for e
n
ergy outp
u
t
test
.
commit
|
commitdiff
|
tree
2019-04-16
Artem
Zhmurov
Fix for t
h
e
memory acce
s
s er
r
o
r
in co
n
strain
t
s te
s
t
.
commit
|
commitdiff
|
tree
2019-04-04
Artem Zhmu
r
ov
R
e
move isPressureCoupli
n
g
S
t
ep(
.
.
.
)
commit
|
commitdiff
|
tree
2019-04-04
Artem Zhmurov
Remo
v
e isT
e
mper
a
tureCouplingStep(
.
.
.
)
commit
|
commitdiff
|
tree
2019-03-28
Artem Zh
m
urov
GPU
n
aming
c
onv
e
ntions
commit
|
commitdiff
|
tree
2019-03-25
Artem Zhmurov
Remove unused h
e
aders
commit
|
commitdiff
|
tree
2019-03-13
Arte
m
Z
h
m
uro
v
Basic r
o
utines
t
o
h
andle p
e
r
iodic boundary
.
commit
|
commitdiff
|
tree
2019-02-21
A
r
tem Z
h
murov
Te
s
t
for LINCS and SHAKE constraint
s
.
commit
|
commitdiff
|
tree
2019-02-19
Artem
Z
hmuro
v
PBC setup for GPU is mo
v
ed
into
p
b
cutils
.
commit
|
commitdiff
|
tree
2019-02-13
Artem Z
h
mu
r
ov
Ignore V
i
s
u
al Studio Code metadata
.
commit
|
commitdiff
|
tree
2018-12-27
A
rtem Zhmuro
v
The test
s
for LINCS and SHAKE const
r
ain
t
s
.
commit
|
commitdiff
|
tree