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Update instructions in containers.rst
2020-07-29
K
evin Boyd
Fix
und
e
fined behav
i
o
r
flag
g
ed by UBSAN
commit
|
commitdiff
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tree
2020-07-08
Kevin Boyd
Use signed
a
ri
t
h
metic
in enu
m
erat
i
on he
l
p
e
r
commit
|
commitdiff
|
tree
2020-07-08
Kevin Boyd
E
n
force unsig
n
ed t
y
pe in
f
lags
.
commit
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commitdiff
|
tree
2020-07-07
Kevin Boy
d
F
i
x unsigned in
t
e
ger
o
ver
f
low bu
g
i
n spl
i
n
e
tables
commit
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commitdiff
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tree
2020-07-07
Ke
v
in
B
oyd
Add
s
tr
i
cter ASAN checks
commit
|
commitdiff
|
tree
2020-07-06
Kev
i
n
Boyd
Avoi
d
o
verf
l
ow i
n
RNG
commit
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commitdiff
|
tree
2020-07-03
Ke
v
in Bo
y
d
F
i
x
seg
f
ault in gmx
genrestr
.
commit
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commitdiff
|
tree
2020-06-23
Kevin Bo
y
d
[WIP] Run regression tests
u
nder ASAN
commit
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commitdiff
|
tree
2020-06-08
Kevin Boyd
Replac
e
nbnxn_buffer_flags_t
w
ith vect
o
r
commit
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commitdiff
|
tree
2020-05-24
Kev
i
n Boy
d
Clean up grompp me
m
ory
l
e
a
k
s in rotation a
n
d pull struc
t
ures
.
commit
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commitdiff
|
tree
2020-05-23
Kev
i
n Boyd
Fix small typ
o
in gmx
2
020 r
e
leas
e
notes
commit
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commitdiff
|
tree
2020-04-08
Kevin Boyd
Fix line overru
n
i
n
l
og file
commit
|
commitdiff
|
tree
2019-09-19
Kevin
B
o
yd
Remove n
o
t
e
a
bout cut
o
ff-scheme from mdrun docs
commit
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commitdiff
|
tree
2019-09-16
Kevin Boyd
Remove group s
c
he
m
e from deprecated rel
e
ase notes
commit
|
commitdiff
|
tree
2019-07-25
Kevin Boyd
Ad
d
transpos
e
o
p
erati
o
n t
o
Matrix3x
3
commit
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commitdiff
|
tree
2019-07-23
K
e
v
in B
o
yd
Mo
d
e
r
nize syn
t
a
x of enable_if and traits to use _t
.
.
.
commit
|
commitdiff
|
tree
2019-07-11
Kevi
n
Boyd
Use co
n
s
t v
i
ews in ma
t
rix determinant cal
c
ulat
i
on
commit
|
commitdiff
|
tree
2019-07-11
Kevin B
o
y
d
Add
t
race function
a
lity t
o
3x3 matrices
commit
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commitdiff
|
tree
2019-07-11
Ke
v
in Boyd
Clean up gmx sol
v
ate
commit
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commitdiff
|
tree
2019-07-10
Kevin Bo
y
d
Add implicit con
v
e
r
sio
n
of mds
p
an-containing ty
p
es
.
.
.
commit
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commitdiff
|
tree
2019-07-05
Kevin Boyd
Change err
o
r
mess
a
ge
w
h
en attempting to offload to
.
.
.
commit
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commitdiff
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tree
2019-07-03
Kevin Boyd
Updates to math/vec
.
h
commit
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commitdiff
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tree
2019-07-03
K
e
vin B
o
y
d
M
ove mo
r
e
tools out of gmx
a
na
commit
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commitdiff
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tree
2019-07-02
Ke
v
in Boyd
Add m
d
s
pan
basic el
e
ment
w
ise
m
ath
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|
commitdiff
|
tree
2019-07-02
Ke
v
i
n Boyd
Add
f
u
n
ction for calculat
i
n
g 3x3 matrix determina
n
t
commit
|
commitdiff
|
tree
2019-07-02
Kevin
Bo
y
d
Remove references t
o
ecutsGROU
P
commit
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commitdiff
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tree
2019-06-30
Kevin B
o
yd
Remove group
s
c
heme checks from
r
u
n
n
e
r
commit
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commitdiff
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tree
2019-06-27
Kevin Boyd
U
se ra
n
dom water rem
o
va
l
in gmx solvate
commit
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commitdiff
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tree
2019-02-09
Ke
v
in B
o
y
d
Use
m
ore
v
ector in selectio
n
i
ndex groups stru
c
t
s
commit
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commitdiff
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tree
2019-01-21
Kevin Boyd
C
o
nve
r
t
gmx_u
p
d
a
te_t to C++
commit
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commitdiff
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tree
2019-01-18
K
e
vin
Boyd
Add tests f
o
r gmx mindi
s
t
commit
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commitdiff
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tree
2019-01-18
Kevin Boyd
Move n
o
n-analysis
tools f
r
om g
m
xana to gmxprepro
c
ess
commit
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commitdiff
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tree
2019-01-15
Kevin
B
oyd
Fix tiny leak in
p
leasecite
.
cpp
commit
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commitdiff
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tree
2019-01-14
Kevin Boyd
P
a
r
t
ial conversi
o
n of gmx msd to std:
:
v
e
c
t
or
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commitdiff
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tree
2019-01-13
Kevin Bo
y
d
Fix sma
l
l lea
k
in constraints
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boyd
Add
g
rompp check fo
r
us
a
ge of "defin
e
" f
i
eld in md
p
commit
|
commitdiff
|
tree
2019-01-09
K
e
vin Bo
y
d
Clean up
t
hrea
d
teardown
commit
|
commitdiff
|
tree
2019-01-09
Kevin
Boyd
Clean up PME load balancing
s
truct
commit
|
commitdiff
|
tree
2019-01-07
Kevin B
o
yd
Clean up ekind struct
commit
|
commitdiff
|
tree
2019-01-06
Ke
v
in
Boyd
Co
n
vert t_vcm
t
o C++, plu
g
ging
a
memory leak
commit
|
commitdiff
|
tree
2019-01-02
K
e
vin Boyd
Free topology
in non-DD simulations
commit
|
commitdiff
|
tree
2018-12-31
Kevin Bo
y
d
Only report intra-sim communication with mul
t
i
ple
r
anks
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Fre
e
more memory in
c
onstrain
t
s cleanup
commit
|
commitdiff
|
tree
2018-12-28
Kevin B
o
yd
Chang
e
t_extmass
p
o
i
nters
to
std::vector
commit
|
commitdiff
|
tree
2018-12-28
K
e
vin Boy
d
Conver
t
g
mx_stochd_t to
C++
commit
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commitdiff
|
tree
2018-12-27
K
evin Boy
d
Use std
:
:vecto
r
for
trot
t
e
r_seq
commit
|
commitdiff
|
tree
2018-12-27
Ke
v
in
B
o
yd
Make all thread-
m
pi th
r
ead
s
release cr st
r
uctur
e
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Remove unused function d
e
clarations
in update
.
h
commit
|
commitdiff
|
tree
2018-12-26
Kevin Bo
y
d
Fix small l
e
aks in do_md cleanup
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Free glo
b
a
l_s
t
at at end
of
d
o_md
commit
|
commitdiff
|
tree
2018-12-21
K
evin B
o
yd
Call wallcy
c
le co
u
nter cleanup function
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Fix
l
e
a
k
i
n legacymdrunop
t
ions
commit
|
commitdiff
|
tree
2018-12-21
Ke
v
i
n
Boyd
Fix sma
l
l leak in for
c
e
r
ec
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boy
d
F
i
x me
m
ory leaks in
n
s
cleanup
commit
|
commitdiff
|
tree
2018-12-17
Kev
i
n Boy
d
Fix memor
y
leak at end
o
f do_md
commit
|
commitdiff
|
tree
2018-11-11
K
e
vin Boyd
Add testing utility for in-plac
e
modifi
c
ati
o
n of
i
nput
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Ke
v
in Boyd
Add
c
o
n
st
r
uctor
f
o
r t
_
c
o
rr in gmx_msd
commit
|
commitdiff
|
tree
2018-09-27
Ke
v
in Bo
y
d
R
e
duce pr
e
processor dependency in resour
c
e
division
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
Ke
v
in Bo
y
d
Added basic
te
s
ts for gmx m
s
d
commit
|
commitdiff
|
tree
2018-09-03
Kevin Boyd
Correct info in Berendsen p-coupling mdp op
t
i
o
n
commit
|
commitdiff
|
tree
2018-09-02
Kevin Boyd
Fix
e
d bug repor
t
ing in
i
tial
DLB sta
t
e
commit
|
commitdiff
|
tree
2018-08-10
Kevin B
o
yd
Added
p
h
ysical va
l
ida
t
io
n
doc
u
me
n
t to the de
v
manual
.
commit
|
commitdiff
|
tree
2018-08-06
Kevi
n
Boyd
Fix gm
x
solvate t
o
pol
o
g
y updat
i
ng
commit
|
commitdiff
|
tree
2018-08-04
Kevin Bo
y
d
Support hwloc 2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Ke
v
in Boyd
Report up
to date
h
w
loc ver
s
ion info
r
mati
o
n
commit
|
commitdiff
|
tree
2018-07-29
Kevin
B
o
yd
Fixed synt
a
x
e
r
ror
in make_gromos_
r
tp
.
py
commit
|
commitdiff
|
tree
2018-06-14
K
evin Boy
d
C
h
anged docu
m
entation on
c
ommo
n
errors du
r
in
g
min
i
mization
commit
|
commitdiff
|
tree
2018-06-06
Kevin Boyd
A
dded to PME o
n
GPU
information in md
r
un perfor
m
anc
e
commit
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commitdiff
|
tree
2018-06-01
Kevin Boyd
Co
s
m
e
tic
f
ix
e
s to mdp doc
u
mentatio
n
commit
|
commitdiff
|
tree
2018-05-23
Kevin
Boyd
R
emoved "XXX non-match
i
ng
a
to
m
name
s
" Martini statement
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boy
d
Cosmetic documentation changes
commit
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commitdiff
|
tree
2018-05-22
Kevin Boyd
Minor fix
e
s
to mdrun performance documentation
commit
|
commitdiff
|
tree