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Use potential-shift as default modifier
2019-08-20
Mark Abrah
a
m
U
s
e
p
otential-shift a
s
default
modif
i
e
r
commit
|
commitdiff
|
tree
2019-08-09
Berk Hess
Move
bonded function table into bo
n
de
d
.
cpp
commit
|
commitdiff
|
tree
2019-08-08
Ma
r
k Abr
a
ham
Ini
t
i
a
lize
gmx_ekindata_t and t_
v
cm
properly
commit
|
commitdiff
|
tree
2019-08-06
Art
e
m Zh
m
u
r
ov
Fix for cmake lists in mdlib tests
commit
|
commitdiff
|
tree
2019-07-31
Artem Zhmurov
C
hange
t
he file struc
t
ur
e
in constraints tes
t
s
commit
|
commitdiff
|
tree
2019-07-31
Sz
i
lárd Páll
Sto
r
e
wcycle
poi
n
ter in nonbonded_
v
e
r
l
et_t
commit
|
commitdiff
|
tree
2019-07-26
Artem Zhmurov
Remove
P
I
m
pl scaffolding from CUDA version of S
E
TTLE
commit
|
commitdiff
|
tree
2019-07-05
Kevin Boyd
Change error me
s
sage when attempting to offload to
.
.
.
commit
|
commitdiff
|
tree
2019-07-05
Artem
Z
h
mu
r
ov
Remove PImpl scaffol
d
i
n
g from
CUDA versi
o
n
o
f
LINC
S
commit
|
commitdiff
|
tree
2019-07-04
A
r
t
e
m
Zhmurov
Use real
l
ocate
D
eviceBuffer(
.
.
.
) in CUDA v
e
rsion of
.
.
.
commit
|
commitdiff
|
tree
2019-07-03
Artem
Zhmurov
Early ex
i
t
f
or CU
D
A versions of S
E
TTLE and LINCS
commit
|
commitdiff
|
tree
2019-07-03
Artem Zhmurov
Me
m
ory manag
e
ment f
i
xes in CUDA version of
L
I
NCS
commit
|
commitdiff
|
tree
2019-06-28
Szilárd Pá
l
l
Separa
t
e
CPU NB kernel and buffe
r
c
l
e
ar
i
ng subcounters
commit
|
commitdiff
|
tree
2019-06-28
Magnus Lundb
o
rg
Fu
s
e
d
GPU bonded kernels
commit
|
commitdiff
|
tree
2019-06-18
Ar
t
e
m
Z
hmurov
C
o
m
bine C
U
DA Leap-Frog, LINCS and SETTLE
.
I
.
commit
|
commitdiff
|
tree
2019-05-24
Artem Zh
m
urov
Cla
r
ify which of t
h
e
ma
i
n ener
g
y terms
a
re pr
i
n
ted
.
commit
|
commitdiff
|
tree
2019-05-13
Paul Bauer
F
ix math for
m
att
i
ng i
n
reference manual
commit
|
commitdiff
|
tree
2019-05-12
Artem
Zhm
u
rov
CUDA version
of Leap-Frog in
t
egrator w
i
t
h basic tests
commit
|
commitdiff
|
tree
2019-05-06
Mark Ab
r
aham
Im
p
rove ho
w
mdrun -noappend names o
u
t
p
ut files
commit
|
commitdiff
|
tree
2019-05-02
Artem Zh
m
urov
Us
e
test with p
a
rameters for Energ
y
O
u
t
put
commit
|
commitdiff
|
tree
2019-04-30
Arte
m
Zhm
u
rov
CUDA version o
f
SETTLE
a
lgori
t
hm
with basic test
s
commit
|
commitdiff
|
tree
2019-04-29
Artem
Z
hmurov
Fix for the
CUDA vers
i
on
of LINCS
commit
|
commitdiff
|
tree
2019-04-28
Ar
t
em Zhmurov
C
U
DA version of LINCS const
r
aint
s
.
commit
|
commitdiff
|
tree
2019-04-04
Carsten Kutzner
Early exit from
m
drun if gr
o
up s
c
heme is detected in
.
.
.
commit
|
commitdiff
|
tree
2019-04-04
Art
e
m Zhmurov
R
emove
isPressureCouplingStep(
.
.
.
)
commit
|
commitdiff
|
tree
2019-04-04
Arte
m
Zhmurov
R
e
move
isTemperat
u
reCo
u
plingStep(
.
.
.
)
commit
|
commitdiff
|
tree
2019-03-13
Art
e
m Z
h
mu
r
ov
Basic r
o
utine
s
to handle pe
r
iodic bou
n
dary
.
commit
|
commitdiff
|
tree
2019-02-19
Artem Zh
m
ur
o
v
PBC se
t
up for GPU is
moved i
n
to pbcutils
.
commit
|
commitdiff
|
tree
2019-02-13
Artem Zhmu
r
ov
I
g
nore
V
isua
l
Stud
i
o Code metadata
.
commit
|
commitdiff
|
tree