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Make use of recent changes to prepareKernelArguments(...)
2019-08-25
Art
e
m Zhmurov
Make
u
se of recent cha
n
ges
to pr
e
pareKerne
l
Argu
m
ents
.
.
.
commit
|
commitdiff
|
tree
2019-08-25
Artem
Zhmurov
Mi
s
celeneous impro
v
ements
t
o the Leap Frog
t
ests
commit
|
commitdiff
|
tree
2019-08-14
Artem Zhmurov
Bu
g
Fi
x
:
Z
eroing the padd
e
d area o
f
coordinates
v
e
c
t
ors
.
.
.
commit
|
commitdiff
|
tree
2019-08-13
Artem Zhmurov
Make use of
reference data i
n
integrator tests
commit
|
commitdiff
|
tree
2019-08-13
Artem Zhmuro
v
Ma
k
e us
e
o
f referenc
e
dat
a
in SETTLE
tests
commit
|
commitdiff
|
tree
2019-08-09
Ar
t
em Zhmurov
Prepare Update and
C
o
nstrai
n
t
s
f
o
r Domai
n
Deco
m
p
o
s
ition
commit
|
commitdiff
|
tree
2019-08-09
A
rtem Zhmurov
Refactoring of
th
e
S
E
TT
L
E tests
commit
|
commitdiff
|
tree
2019-08-08
Artem Zhmurov
Re
f
a
ctor Leap-Frog te
s
ts and c
o
nnect them to C
P
U versi
o
n
commit
|
commitdiff
|
tree
2019-08-06
Ar
t
em Z
h
mur
o
v
Fix for cmake
l
ists
in md
l
ib
t
ests
commit
|
commitdiff
|
tree
2019-08-06
Artem Zhmur
o
v
Re
m
ov
e
PImpl scaffolding from
C
UDA version of
Leap
.
.
.
commit
|
commitdiff
|
tree
2019-07-31
Artem Zhmurov
C
hang
e
t
h
e file
s
t
ructu
r
e
in co
n
straint
s
tests
commit
|
commitdiff
|
tree
2019-07-31
A
r
t
e
m
Zhmurov
Introduce funct
i
on tha
t
checks if
t
he computatio
n
s
.
.
.
commit
|
commitdiff
|
tree
2019-07-26
Artem Zhmurov
Re
m
ove PImpl scaffolding from CUDA version of SE
T
TLE
commit
|
commitdiff
|
tree
2019-07-05
Artem Zh
m
urov
Remo
v
e PImp
l
scaffoldin
g
from CUDA version of LI
N
CS
commit
|
commitdiff
|
tree
2019-07-04
Artem Zhmurov
Use reallocateDeviceB
u
ffer(
.
.
.
) in CUDA versio
n
of
.
.
.
commit
|
commitdiff
|
tree
2019-07-03
Artem Zhmurov
Early exit for
C
U
DA versi
o
ns of SETTLE and LINCS
commit
|
commitdiff
|
tree
2019-07-03
Artem Zhmurov
Memo
r
y ma
n
ag
e
me
n
t
f
ixes
i
n CUDA
v
e
r
s
i
on of LINCS
commit
|
commitdiff
|
tree
2019-07-03
Artem Zhmuro
v
Combine CU
D
A
Leap-Frog, LIN
C
S
and SETTLE
.
I
I
.
commit
|
commitdiff
|
tree
2019-06-18
A
r
tem Zhmurov
Combine CUDA
L
eap-F
r
og, LINCS and
SETTLE
.
I
.
commit
|
commitdiff
|
tree
2019-06-18
Artem Zhm
u
r
o
v
B
u
g fix: Con
s
traints tests are not inst
a
ntiated wi
t
h
.
.
.
commit
|
commitdiff
|
tree
2019-05-24
A
r
tem Z
h
muro
v
C
larify which
of the main ene
r
gy terms are prin
t
ed
.
commit
|
commitdiff
|
tree
2019-05-24
A
r
t
em Zhmu
r
ov
Clarify
th
e
EnergyOut
p
ut III
commit
|
commitdiff
|
tree
2019-05-24
Artem Zhmurov
C
l
a
rify the Energ
y
Output II
commit
|
commitdiff
|
tree
2019-05-13
Artem Zhmur
o
v
Clarify the EnergyOutput I
commit
|
commitdiff
|
tree
2019-05-12
Artem Zh
m
u
rov
C
U
D
A ver
s
i
o
n
of
L
eap-
F
rog
integrator with basic tests
commit
|
commitdiff
|
tree
2019-05-06
A
rtem Zhmurov
Fixing
m
inor
memory issues in MDLib
commit
|
commitdiff
|
tree
2019-05-02
Artem Zhmurov
Use
t
e
st with parameters
f
or
EnergyOutput
commit
|
commitdiff
|
tree
2019-04-30
Artem Zhmurov
CUDA v
e
rsio
n
of SETTL
E
algorithm
with basic te
s
ts
commit
|
commitdiff
|
tree
2019-04-29
Art
e
m Zhmu
r
ov
Fix for the CUDA v
e
rsion of L
I
NC
S
commit
|
commitdiff
|
tree
2019-04-28
A
r
tem
Z
hmurov
CUDA
version
of LINCS c
o
n
straints
.
commit
|
commitdiff
|
tree
2019-04-25
A
rt
e
m
Zh
m
u
r
ov
Imp
r
ov
e
ments
for ener
g
y output test
.
commit
|
commitdiff
|
tree
2019-04-16
Artem Zhmu
r
ov
Fi
x
for
t
he memory
a
c
ces
s
error in constraints test
.
commit
|
commitdiff
|
tree
2019-04-04
Artem Zhmurov
Remove isPressur
e
C
o
uplingStep(
.
.
.
)
commit
|
commitdiff
|
tree
2019-04-04
Artem Zhmuro
v
Re
m
o
ve isTempera
t
ureCouplingSt
e
p(
.
.
.
)
commit
|
commitdiff
|
tree
2019-03-28
Artem Zh
m
urov
GPU
n
amin
g
c
o
n
ventions
commit
|
commitdiff
|
tree
2019-03-25
Artem
Z
h
murov
R
e
mo
v
e unused heade
r
s
commit
|
commitdiff
|
tree
2019-03-13
A
r
tem Zhmurov
B
a
s
ic routine
s
to
handle perio
d
ic boundary
.
commit
|
commitdiff
|
tree
2019-02-21
Artem Zhmuro
v
Test fo
r
LINCS a
n
d
SHAK
E
c
onstra
i
nts
.
commit
|
commitdiff
|
tree
2019-02-19
Artem Zhmu
r
ov
P
B
C
setup for GPU is
m
oved into
p
bcutils
.
commit
|
commitdiff
|
tree
2019-02-13
Artem Zhmurov
Ign
o
re Vis
u
al Studio
C
ode
m
e
t
a
d
ata
.
commit
|
commitdiff
|
tree
2018-12-27
Art
e
m Zhmurov
The test
s
fo
r
L
I
NCS and SHA
K
E c
o
n
s
train
t
s
.
commit
|
commitdiff
|
tree