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Change the file structure in constraints tests
2019-07-31
Artem Zhmurov
Chan
g
e th
e
file s
t
ru
c
ture
in constraints tests
commit
|
commitdiff
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tree
2019-07-31
S
z
i
lárd Páll
S
tore wcycle poin
t
er in nonbonded_v
e
rle
t
_t
commit
|
commitdiff
|
tree
2019-07-26
Artem Zhmurov
Rem
o
v
e
PImpl scaf
f
olding from CUDA versio
n
o
f
SETTLE
commit
|
commitdiff
|
tree
2019-07-05
Ke
v
in B
o
yd
Change error message wh
e
n attempt
i
ng
t
o offloa
d
to
.
.
.
commit
|
commitdiff
|
tree
2019-07-05
Artem Zhmur
o
v
Remove PImpl sc
a
ffol
d
ing
from CUDA version of
LIN
C
S
commit
|
commitdiff
|
tree
2019-07-04
Artem Z
h
murov
Use r
e
allo
c
ateD
e
viceBuffer(
.
.
.
)
in CUDA versio
n
of
.
.
.
commit
|
commitdiff
|
tree
2019-07-03
A
rtem Zhmuro
v
E
arly exit for
CUDA versions of SETTLE and LINCS
commit
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commitdiff
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tree
2019-07-03
A
rtem
Z
h
murov
Memory management fixes in CUDA version
of LINCS
commit
|
commitdiff
|
tree
2019-06-28
Szilárd Páll
Separate C
P
U NB kernel
and buffe
r
c
learing subcounters
commit
|
commitdiff
|
tree
2019-06-28
Magnus Lundborg
Fuse
d
GP
U
bonded kernels
commit
|
commitdiff
|
tree
2019-06-18
Artem Zhmurov
C
o
mbine CU
D
A Leap-
F
rog, LINCS and
S
ETTLE
.
I
.
commit
|
commitdiff
|
tree
2019-05-24
Artem Zhmurov
Clari
f
y which of the
main ene
r
gy term
s
are
p
rinted
.
commit
|
commitdiff
|
tree
2019-05-13
Paul Bauer
F
ix
m
at
h
formatt
i
ng in reference
m
anual
commit
|
commitdiff
|
tree
2019-05-12
Ar
t
em Zhmurov
CUD
A
v
e
r
sion of
Leap-Frog i
n
tegrator with basic tests
commit
|
commitdiff
|
tree
2019-05-06
Mar
k
A
br
a
ham
I
mprov
e
how mdrun -noappend
n
ames out
p
ut files
commit
|
commitdiff
|
tree
2019-05-02
Artem Zhmur
o
v
Use te
s
t with parameters f
o
r EnergyOutput
commit
|
commitdiff
|
tree
2019-04-30
Artem Zhmur
o
v
CUDA version o
f
SETTLE algorithm wit
h
basic te
s
ts
commit
|
commitdiff
|
tree
2019-04-29
Artem Z
h
m
u
rov
Fix for
the CUDA
v
e
r
sion
of LINCS
commit
|
commitdiff
|
tree
2019-04-28
Artem
Z
hmuro
v
C
U
D
A
v
ersion
of LIN
C
S cons
t
raints
.
commit
|
commitdiff
|
tree
2019-04-04
Cars
t
en Kutz
n
e
r
Early exi
t
from mdrun if group schem
e
i
s
detected in
.
.
.
commit
|
commitdiff
|
tree
2019-04-04
Artem Zhmurov
Remove isPressureC
o
u
pl
i
ngStep
(
.
.
.
)
commit
|
commitdiff
|
tree
2019-04-04
Artem Zhmurov
R
e
move isTemp
e
rat
u
r
eCouplingStep(
.
.
.
)
commit
|
commitdiff
|
tree
2019-03-13
Artem Zhmurov
Basic routines
t
o
handle pe
r
iodic bou
n
dary
.
commit
|
commitdiff
|
tree
2019-02-19
Artem Zhmurov
PBC setup
for GPU is moved into pbcutils
.
commit
|
commitdiff
|
tree
2019-02-13
Artem Z
h
murov
Ignore Visu
a
l St
u
dio
C
ode metadata
.
commit
|
commitdiff
|
tree