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Make gmx_multisim_t a C++ object
2019-09-11
Artem Zhmurov
Fix f
o
r the post-submit fa
i
l
ure
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commitdiff
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tree
2019-09-11
Artem Zhmurov
Decouple
G
PU force buffer management fro
m
b
u
ffer ops
.
.
.
commit
|
commitdiff
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tree
2019-09-11
A
rtem Zhmurov
Dec
o
uple coo
r
dinates buffer manageme
n
t f
r
om buffer
.
.
.
commit
|
commitdiff
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tree
2019-09-11
Ar
t
em Zhmur
o
v
Reorganize
P
M
E
c
o
de:
commit
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commitdiff
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tree
2019-09-10
Artem Zhmu
r
ov
M
a
k
ing DeviceBuffer availible i
n
non-GPU buil
d
s
commit
|
commitdiff
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tree
2019-09-03
Artem Zhmu
r
ov
A
d
d Parr
i
nello
-
Rahman pres
s
u
r
e c
o
upling to CUD
A
Leap
.
.
.
commit
|
commitdiff
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tree
2019-08-26
Arte
m
Zhmurov
Add temper
a
tu
r
e c
o
uplin
g
t
o
CUDA Leap-
F
ro
g
integrator
commit
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commitdiff
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tree
2019-08-25
Ar
t
e
m Zhmurov
Make u
s
e of recent changes
to
prepa
r
eKernelArg
u
ments
.
.
.
commit
|
commitdiff
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tree
2019-08-25
Artem Zhmur
o
v
Mi
s
celeneous impro
v
ements
to the Leap Frog
tests
commit
|
commitdiff
|
tree
2019-08-14
A
r
t
em Zhmurov
BugFi
x
: Zeroing t
h
e
padded
a
rea o
f
c
o
ordinates vect
o
rs
.
.
.
commit
|
commitdiff
|
tree
2019-08-13
Artem Z
h
murov
Make use of reference data in integrator te
s
ts
commit
|
commitdiff
|
tree
2019-08-13
Artem Zh
m
urov
Make us
e
of refere
n
ce data in
SETTLE tes
t
s
commit
|
commitdiff
|
tree
2019-08-09
Arte
m
Zhmu
r
o
v
Prepare Update and
C
o
n
straints fo
r
Domain Dec
o
m
po
s
ition
commit
|
commitdiff
|
tree
2019-08-09
Artem Zhmurov
Re
f
actoring of
the
S
ETTLE tests
commit
|
commitdiff
|
tree
2019-08-08
Artem Zhmurov
R
e
factor
L
eap-Frog te
s
t
s
and co
n
nect
t
hem
t
o C
P
U version
commit
|
commitdiff
|
tree
2019-08-06
Art
e
m Zhmurov
Fix for cmake
l
ists in mdlib t
e
sts
commit
|
commitdiff
|
tree
2019-08-06
Artem Zhmu
r
ov
Re
m
ove PImpl scaffold
i
ng from CUDA versi
o
n of Le
a
p
.
.
.
commit
|
commitdiff
|
tree
2019-07-31
Artem Z
h
m
u
rov
C
hange the fi
l
e st
r
uctu
r
e in c
o
nstr
a
i
n
t
s tests
commit
|
commitdiff
|
tree
2019-07-31
Artem Zhm
u
r
o
v
Int
r
oduce function th
a
t checks if
the
computations
.
.
.
commit
|
commitdiff
|
tree
2019-07-26
Artem Zhm
u
rov
Remove P
I
m
pl
s
caffolding
from CUDA version of
S
E
T
TLE
commit
|
commitdiff
|
tree
2019-07-05
A
rtem Zhmurov
Re
m
ov
e
PImpl scaf
f
olding from C
U
DA versi
o
n of LINCS
commit
|
commitdiff
|
tree
2019-07-04
A
rtem Zhmurov
U
s
e r
e
alloca
t
eDevice
B
uffer(
.
.
.
) i
n
C
U
D
A ver
s
ion
of
.
.
.
commit
|
commitdiff
|
tree
2019-07-03
Artem Zhmurov
Early exit for CUDA vers
i
ons o
f
SETTLE and LIN
C
S
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|
commitdiff
|
tree
2019-07-03
Artem Z
h
murov
M
e
mo
r
y management fixes
i
n CUDA version of
LINCS
commit
|
commitdiff
|
tree
2019-07-03
A
r
te
m
Zhmurov
C
ombine CUDA Leap-Frog, LIN
C
S and SET
T
LE
.
II
.
commit
|
commitdiff
|
tree
2019-06-18
Artem Zhmurov
C
ombine CU
D
A L
e
ap-Fr
o
g, L
I
NCS and S
E
TTLE
.
I
.
commit
|
commitdiff
|
tree
2019-06-18
A
r
tem Zhm
u
r
o
v
Bug fix
:
Constraints tests are
n
o
t
instanti
a
te
d
w
ith
.
.
.
commit
|
commitdiff
|
tree
2019-05-24
Arte
m
Z
hmuro
v
Clarif
y
which o
f
the
m
ain en
e
rg
y
terms are
p
rinted
.
commit
|
commitdiff
|
tree
2019-05-24
Artem Zhmurov
Clarify the Ener
g
yOutput III
commit
|
commitdiff
|
tree
2019-05-24
Artem Zhmurov
Clarify
t
he EnergyOu
t
put II
commit
|
commitdiff
|
tree
2019-05-13
Artem Zhmurov
Clarify the E
n
er
g
yOutput I
commit
|
commitdiff
|
tree
2019-05-12
Artem Zh
m
urov
CUDA version of
L
eap
-
Frog integrator with b
a
sic tes
t
s
commit
|
commitdiff
|
tree
2019-05-06
Artem Zhmurov
Fixing mino
r
mem
o
ry iss
u
es in MDLib
commit
|
commitdiff
|
tree
2019-05-02
Artem Zhm
u
rov
Use test with
parameters for Ener
g
yOutput
commit
|
commitdiff
|
tree
2019-04-30
A
rt
e
m Zhmurov
CUDA version of SETTLE algorithm with b
a
sic tests
commit
|
commitdiff
|
tree
2019-04-29
Artem Zhmu
r
o
v
Fix fo
r
t
h
e C
U
D
A version of LINC
S
commit
|
commitdiff
|
tree
2019-04-28
Artem Zhmurov
CUDA version of LIN
C
S constraint
s
.
commit
|
commitdiff
|
tree
2019-04-25
Art
e
m Zhmurov
Improvement
s
for energy output tes
t
.
commit
|
commitdiff
|
tree
2019-04-16
Artem
Z
hmurov
F
i
x for the m
e
mory a
c
c
e
ss error in const
r
aints test
.
commit
|
commitdiff
|
tree
2019-04-04
Artem Zhmurov
R
emove isPressureCouplingStep(
.
.
.
)
commit
|
commitdiff
|
tree
2019-04-04
Arte
m
Zhmurov
Rem
o
ve i
s
Tempera
t
u
reCouplingS
t
ep(
.
.
.
)
commit
|
commitdiff
|
tree
2019-03-28
Ar
t
em Zh
m
urov
G
PU naming convention
s
commit
|
commitdiff
|
tree
2019-03-25
Artem Zhmurov
Remove unused headers
commit
|
commitdiff
|
tree
2019-03-13
Arte
m
Zhmurov
Basi
c
routines to
h
andle p
e
riodi
c
bou
n
da
r
y
.
commit
|
commitdiff
|
tree
2019-02-21
Art
e
m Zhmuro
v
Test fo
r
LINCS and SH
A
KE cons
t
raints
.
commit
|
commitdiff
|
tree
2019-02-19
Artem Zhmurov
P
BC s
e
tup
f
or GPU i
s
moved i
n
to pbcutils
.
commit
|
commitdiff
|
tree
2019-02-13
Ar
t
em Z
h
murov
Ignore Visual Studi
o
Co
d
e
me
t
adata
.
commit
|
commitdiff
|
tree
2018-12-27
Art
e
m Zhmur
o
v
The tests for LINCS and SH
A
KE constraints
.
commit
|
commitdiff
|
tree