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Change the file structure in constraints tests
2019-07-31
Arte
m
Zhmurov
Cha
n
ge the file stru
c
t
ure in constr
a
i
n
ts te
s
ts
commit
|
commitdiff
|
tree
2019-07-31
Szilárd Páll
Store
wcycle point
e
r in nonb
o
nded_verlet_t
commit
|
commitdiff
|
tree
2019-07-26
Art
e
m Z
h
murov
R
e
move PImpl
sc
a
ffolding f
r
om CUDA version o
f
SETTLE
commit
|
commitdiff
|
tree
2019-07-05
Kevin Boyd
Change error
m
ess
a
ge when
a
ttempting
t
o offload
t
o
.
.
.
commit
|
commitdiff
|
tree
2019-07-05
Artem
Zhm
u
ro
v
R
emo
v
e PImpl scaffoldin
g
fr
o
m CUDA version of LINCS
commit
|
commitdiff
|
tree
2019-07-04
Artem Zhm
u
rov
Use reallocateDeviceBuffer(
.
.
.
) in
CUDA versi
o
n of
.
.
.
commit
|
commitdiff
|
tree
2019-07-03
Artem Zhmurov
E
a
r
ly ex
i
t
f
or CU
D
A version
s
of SETTLE
and LINC
S
commit
|
commitdiff
|
tree
2019-07-03
Artem Zhmurov
Memor
y
m
a
na
g
ement fixes
i
n
CU
D
A
v
ersion of L
I
N
C
S
commit
|
commitdiff
|
tree
2019-06-28
Szilár
d
Páll
Separate
CPU
N
B
k
e
r
n
el a
n
d buff
e
r
c
l
e
aring su
b
cou
n
t
e
rs
commit
|
commitdiff
|
tree
2019-06-28
M
a
gnus Lundborg
F
used GPU
b
onded
kernels
commit
|
commitdiff
|
tree
2019-06-18
Arte
m
Zhmurov
Combi
n
e CUDA Leap-Frog,
L
I
N
CS and
S
ETTLE
.
I
.
commit
|
commitdiff
|
tree
2019-05-24
Ar
t
em
Z
hmurov
Clarify which of the
m
ain energy terms
a
re prin
t
ed
.
commit
|
commitdiff
|
tree
2019-05-13
P
aul Bauer
Fix mat
h
formatting in
refere
n
ce manual
commit
|
commitdiff
|
tree
2019-05-12
Artem
Z
hmurov
C
U
D
A
v
e
rsion of Le
a
p-Frog int
e
gra
t
or with basic tests
commit
|
commitdiff
|
tree
2019-05-06
Mark A
b
raham
I
m
p
r
ove h
o
w
m
drun -
n
oappe
n
d names output files
commit
|
commitdiff
|
tree
2019-05-02
Artem Zhmurov
U
se test with
paramete
r
s for
EnergyOutput
commit
|
commitdiff
|
tree
2019-04-30
A
rte
m
Z
h
m
u
rov
CUDA ver
s
ion of SET
T
LE algo
r
ith
m
wi
t
h basic tests
commit
|
commitdiff
|
tree
2019-04-29
Artem Z
h
m
u
rov
Fix for the C
U
DA version of LINCS
commit
|
commitdiff
|
tree
2019-04-28
Artem
Z
hmurov
CUD
A
v
e
r
sion of LI
N
CS constraints
.
commit
|
commitdiff
|
tree
2019-04-04
Carsten Kutzner
Ea
r
ly
exit from mdrun if g
r
o
u
p
s
cheme
i
s
d
e
tected in
.
.
.
commit
|
commitdiff
|
tree
2019-04-04
Artem
Zhmurov
Re
m
o
ve
is
P
r
essureCo
u
plin
g
Ste
p
(
.
.
.
)
commit
|
commitdiff
|
tree
2019-04-04
Artem
Zhmurov
Remove isTempera
t
u
reCouplingStep(
.
.
.
)
commit
|
commitdiff
|
tree
2019-03-13
Artem Zhmuro
v
Basic routines to han
d
le periodic b
o
undary
.
commit
|
commitdiff
|
tree
2019-02-19
Artem Zhmu
r
o
v
PBC setup fo
r
GPU i
s
m
o
ved into pbcutils
.
commit
|
commitdiff
|
tree
2019-02-13
A
r
t
e
m Zh
m
urov
Ignore Visu
a
l Studio
Code metadata
.
commit
|
commitdiff
|
tree