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Update instructions in containers.rst
2019-08-13
Artem Zhmurov
Make use o
f
ref
e
rence data in SETTLE tests
commit
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commitdiff
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tree
2019-08-09
Artem Zhmurov
Prepare Up
d
ate and Const
r
aints for D
o
m
a
in De
c
omp
o
sitio
n
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commitdiff
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tree
2019-08-09
Artem Zhmurov
Refactorin
g
of the SETTL
E
tests
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tree
2019-08-08
Artem Zh
m
uro
v
Ref
a
ctor L
e
ap-Frog tests and connec
t
them to CPU ve
r
sion
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commitdiff
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tree
2019-08-06
A
r
tem Zhmur
o
v
F
i
x
for cmake lists in mdlib tests
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commitdiff
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tree
2019-08-06
Artem
Zhmu
r
ov
R
emove
P
Impl
scaffo
l
d
i
ng fr
o
m
CU
D
A
v
er
s
io
n
of Leap
.
.
.
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commitdiff
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tree
2019-07-31
Artem Zhmurov
Change t
h
e file stru
c
ture
in constraints
t
ests
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tree
2019-07-31
Ar
t
em Zhmur
o
v
Introduce function that che
c
ks if the
computa
t
ions
.
.
.
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tree
2019-07-26
Ar
t
e
m
Zh
m
urov
Remove PImpl scaffolding from CUD
A
version of
S
ETTLE
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tree
2019-07-05
Artem Zhmurov
Remove PImpl scaff
o
l
d
ing from
C
UDA ver
s
i
on
o
f LI
N
C
S
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commitdiff
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tree
2019-07-04
Artem Zhmurov
Use reallocateDeviceBu
f
f
er(
.
.
.
) in CUDA
vers
i
o
n of
.
.
.
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|
commitdiff
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tree
2019-07-03
Ar
t
em Zhmurov
E
a
r
ly exit
for
C
UDA versions of SE
T
TLE an
d
L
INCS
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|
commitdiff
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tree
2019-07-03
Artem Zhmuro
v
M
e
mory management fix
e
s i
n
CUDA version of LINCS
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|
commitdiff
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tree
2019-07-03
Art
e
m Zhmurov
Combine CU
D
A
L
eap-Frog, LINCS an
d
SETTLE
.
II
.
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commitdiff
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tree
2019-06-18
Artem Zhm
u
rov
Combine
CUDA
L
ea
p
-Frog, LINCS an
d
SE
T
T
LE
.
I
.
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commitdiff
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tree
2019-06-18
A
rtem
Z
h
m
urov
B
ug fix: Constraint
s
tests
are not
instant
i
a
t
ed wit
h
.
.
.
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commitdiff
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tree
2019-05-24
Artem Zhmurov
Clarify
w
h
i
ch of
th
e
main
e
nergy
t
erms a
r
e printed
.
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commitdiff
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tree
2019-05-24
Artem Zh
m
ur
o
v
Clarify the EnergyOu
t
put III
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tree
2019-05-24
Arte
m
Zhmuro
v
Clar
i
fy the Ener
g
yOutput II
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tree
2019-05-13
Artem
Z
hmu
r
o
v
Clari
f
y the Ener
g
yOutput I
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commitdiff
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tree
2019-05-12
Artem
Z
h
murov
CUDA version of L
e
a
p
-Frog in
t
e
g
rator with
b
a
s
ic tests
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|
commitdiff
|
tree
2019-05-06
Artem Zhmur
o
v
Fi
x
ing mino
r
me
m
ory issues
i
n MD
L
ib
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commitdiff
|
tree
2019-05-02
Art
e
m Zhmurov
Use test with para
m
et
e
rs for E
n
ergyOutpu
t
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tree
2019-04-30
Arte
m
Z
h
murov
CUDA ve
r
sion of SETTLE algorithm with basic tes
t
s
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tree
2019-04-29
Artem Zhm
u
rov
Fi
x
for the CUD
A
version of LIN
C
S
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|
commitdiff
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tree
2019-04-28
Artem
Z
hmurov
CUDA version of
LINCS
c
onst
r
aints
.
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|
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tree
2019-04-25
Arte
m
Zhmu
r
o
v
Improvements
f
or
e
nergy output tes
t
.
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tree
2019-04-16
Ar
t
em
Zhmurov
Fix for
t
he memory a
c
cess error in c
o
n
s
traints test
.
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|
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tree
2019-04-04
Arte
m
Zhm
u
r
o
v
Remove isPr
e
s
s
ureCouplingSt
e
p
(
.
.
.
)
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2019-04-04
Art
e
m Z
h
murov
R
emove isTemperatureCo
u
pl
i
ngStep(
.
.
.
)
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|
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tree
2019-03-28
Artem Zhmurov
GPU nami
n
g convent
i
ons
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|
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tree
2019-03-25
Artem Zhmurov
Remov
e
unused headers
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|
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tree
2019-03-13
Art
e
m Zhmurov
Bas
i
c
routines to handle peri
o
dic boun
d
ary
.
commit
|
commitdiff
|
tree
2019-02-21
A
rtem Zh
m
urov
T
est
f
o
r LINCS and
S
HAKE co
n
straints
.
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|
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|
tree
2019-02-19
Artem
Z
hmurov
P
BC se
t
u
p fo
r
GPU is
m
ov
e
d
i
nto pbcuti
l
s
.
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|
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2019-02-13
Artem Zhmuro
v
Ign
o
re Visual Studio Code meta
d
ata
.
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|
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2018-12-27
Artem Zhmurov
T
h
e tests fo
r
LINCS and SHAKE constraints
.
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