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Free topology in non-DD simulations
2019-01-02
K
e
vin Boyd
Fre
e
topology in n
o
n-DD simulati
o
ns
commit
|
commitdiff
|
tree
2018-12-31
K
e
vi
n
Bo
y
d
Only report intra-s
i
m communicat
i
on with
m
ultipl
e
ran
k
s
commit
|
commitdiff
|
tree
2018-12-31
K
evin Boyd
Fr
e
e more mem
o
ry i
n
constraint
s
cleanup
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boyd
Change t_
e
xtm
a
ss
point
e
rs to
s
td::vec
t
or
commit
|
commitdiff
|
tree
2018-12-28
K
evin
B
o
yd
Convert gmx
_
stoc
h
d_t
to C++
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
U
s
e std::vector f
o
r trotte
r
_
s
eq
commit
|
commitdiff
|
tree
2018-12-27
Kevin B
o
yd
Make al
l
th
r
ead-mpi threads release cr struc
t
ure
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
R
emove unused function declarat
i
ons in up
d
ate
.
h
commit
|
commitdiff
|
tree
2018-12-26
Kev
i
n B
o
yd
F
i
x
small leaks in do
_
m
d
cle
a
nup
commit
|
commitdiff
|
tree
2018-12-21
K
evi
n
B
o
yd
Free global_stat at end of do_md
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Call wallcyc
l
e counter cle
a
nup functi
o
n
commit
|
commitdiff
|
tree
2018-12-21
K
evin Boyd
F
ix
l
e
a
k
i
n l
e
gac
y
mdrunoptions
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Fix s
m
all lea
k
in forc
e
rec
commit
|
commitdiff
|
tree
2018-12-17
Kevin B
o
y
d
F
i
x memory l
e
aks in
n
s cleanu
p
commit
|
commitdiff
|
tree
2018-12-17
K
evin Boyd
Fix memory leak
a
t end of
d
o_md
commit
|
commitdiff
|
tree
2018-11-11
Kevin
B
oyd
Add testi
n
g utili
t
y for in-plac
e
modific
a
tion of input
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Kevin Boyd
Add constructor f
o
r t_corr in gmx_
m
sd
commit
|
commitdiff
|
tree
2018-09-27
Kevin Boyd
R
e
duce
preprocessor dependency in re
s
ourc
e
division
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
Kevi
n
B
o
yd
A
d
de
d
basic tests
for gmx msd
commit
|
commitdiff
|
tree
2018-09-03
Kev
i
n B
o
y
d
Correct info
in B
e
r
endse
n
p-coupling mdp
option
commit
|
commitdiff
|
tree
2018-09-02
Kevin Boyd
Fi
x
e
d
bug report
i
ng initial DLB
s
tate
commit
|
commitdiff
|
tree
2018-08-10
Kevin Boyd
Added physical
validation doc
u
ment to the dev manual
.
commit
|
commitdiff
|
tree
2018-08-06
Kevin
Boyd
F
ix gmx solv
a
te to
p
o
l
ogy upd
a
ting
commit
|
commitdiff
|
tree
2018-08-04
Kevin Boyd
Suppo
r
t
h
wloc 2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevin B
o
yd
Re
p
ort up
t
o date hw
l
oc versio
n
in
f
orma
t
ion
commit
|
commitdiff
|
tree
2018-07-29
Kev
i
n Boyd
Fi
x
ed syntax er
r
or in make_gromo
s
_
r
tp
.
py
commit
|
commitdiff
|
tree
2018-06-14
Kevi
n
Boyd
Ch
a
nged documentat
i
on on common errors
d
u
ring
m
inimiz
a
tion
commit
|
commitdiff
|
tree
2018-06-06
Kevin Boyd
Added to PME on
G
PU inf
o
rmation
i
n mdrun performance
commit
|
commitdiff
|
tree
2018-06-01
K
e
vin
Boyd
Cosme
t
ic fixes to m
d
p documentation
commit
|
commitdiff
|
tree
2018-05-23
Kevin Boyd
Removed "XX
X
non-matc
h
ing
a
tom names" Martini statement
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin B
o
y
d
Cos
m
eti
c
documentation chan
g
es
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
M
inor fixe
s
t
o
mdrun perfor
m
ance documentation
commit
|
commitdiff
|
tree