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Update instructions in containers.rst
2020-07-29
Kevin Boyd
Fix undefined
b
ehavior flagged by
U
BSAN
commit
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commitdiff
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tree
2020-07-08
Kevin Bo
y
d
Use signed ar
i
thmetic in enumer
a
tion helpe
r
commit
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commitdiff
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tree
2020-07-08
K
evin Boyd
E
n
force un
s
igned type
i
n flags
.
commit
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commitdiff
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tree
2020-07-07
Kevin Boyd
Fi
x
unsign
e
d
in
t
eg
e
r overflow bug
i
n spli
n
e tables
commit
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commitdiff
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tree
2020-07-07
Kevin Boyd
Add s
t
ric
t
er
A
S
A
N che
c
ks
commit
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commitdiff
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tree
2020-07-06
Kevin Boyd
Avoi
d
o
v
erflow i
n
RNG
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commitdiff
|
tree
2020-07-03
Kevin Boyd
Fix segfault
i
n
gmx genrestr
.
commit
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commitdiff
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tree
2020-06-23
K
evin Boyd
[WIP
]
Run regressi
o
n
t
e
sts under A
S
AN
commit
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commitdiff
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tree
2020-06-08
Kevin Boy
d
Rep
l
a
ce
nbnxn_bu
f
fer_fl
a
gs_t with
v
ector
commit
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commitdiff
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tree
2020-05-24
Kevin Boy
d
Clean
up
grompp memory leaks in rotation
and pull
struc
t
u
r
es
.
commit
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commitdiff
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tree
2020-05-23
Kevin Boy
d
Fix
s
mall
t
ypo in gmx
2
020 release n
o
tes
commit
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commitdiff
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tree
2020-04-08
Kevin Boyd
Fix line
ov
e
rrun i
n
log file
commit
|
commitdiff
|
tree
2019-09-19
Kevin B
o
y
d
R
emove
n
o
t
e a
b
o
u
t cutof
f
-sch
e
me
f
rom mdrun docs
commit
|
commitdiff
|
tree
2019-09-16
K
e
v
in Boyd
Rem
o
ve group sche
m
e from deprecated release notes
commit
|
commitdiff
|
tree
2019-07-25
Kevin
B
o
yd
Add
transpose operation to
Matrix3x3
commit
|
commitdiff
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tree
2019-07-23
Kevin Boyd
Moderniz
e
s
y
ntax
o
f enabl
e
_if and
traits to
us
e
_t
.
.
.
commit
|
commitdiff
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tree
2019-07-11
Kevi
n
Boyd
Use co
n
s
t
v
iews in mat
r
ix determinant calculati
o
n
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boyd
Add tra
c
e f
u
nction
a
lity to 3x3 ma
t
r
i
ces
commit
|
commitdiff
|
tree
2019-07-11
Kevin B
o
yd
Clean
u
p gmx
solv
a
te
commit
|
commitdiff
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tree
2019-07-10
Kevin Boyd
Add
implicit
c
onversion o
f
mdspan-co
n
taining
t
ypes
.
.
.
commit
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commitdiff
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tree
2019-07-05
Kevin Boyd
Chang
e
er
r
o
r message when a
t
temptin
g
t
o offload
t
o
.
.
.
commit
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commitdiff
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tree
2019-07-03
Kevin
B
oyd
Up
d
ates to math/v
e
c
.
h
commit
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commitdiff
|
tree
2019-07-03
Kevin Boyd
M
o
v
e m
o
re tools out
of gmxana
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|
commitdiff
|
tree
2019-07-02
K
e
vin B
o
yd
A
d
d
mdspan ba
s
i
c
elementwi
s
e ma
t
h
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boy
d
Add functio
n
f
or calculatin
g
3x3 matrix
d
eterminant
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
Remov
e
refe
r
ences
t
o
ecut
s
GROUP
commit
|
commitdiff
|
tree
2019-06-30
Kevin B
o
y
d
Remove gro
u
p sc
h
eme checks
f
rom runn
e
r
commit
|
commitdiff
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tree
2019-06-27
K
evin Boyd
U
s
e
r
andom water removal in gmx solvate
commit
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commitdiff
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tree
2019-02-09
Kevin B
o
y
d
Use
m
or
e
vector in selection index group
s
structs
commit
|
commitdiff
|
tree
2019-01-21
K
e
vin Boyd
Con
v
ert gm
x
_upda
t
e_t
to C++
commit
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commitdiff
|
tree
2019-01-18
Kevin Boyd
Add
tests for gmx mindis
t
commit
|
commitdiff
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tree
2019-01-18
Kevin Boy
d
Move non-analysis too
l
s fro
m
g
mxana to gmxpreproces
s
commit
|
commitdiff
|
tree
2019-01-15
Kevin Boyd
Fix
t
iny leak
in pleasecite
.
cpp
commit
|
commitdiff
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tree
2019-01-14
Kevin
B
oyd
Partial
conversion
of gmx msd
to std::vector
commit
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commitdiff
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tree
2019-01-13
Kevi
n
Boyd
F
ix small
l
eak
in constraints
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|
commitdiff
|
tree
2019-01-13
Kevin Boyd
Add gro
m
pp
check for usage
of "define" field in mdp
commit
|
commitdiff
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tree
2019-01-09
Kevi
n
Boyd
Clea
n
u
p
thread
t
e
a
r
down
commit
|
commitdiff
|
tree
2019-01-09
K
e
vin
B
oyd
Clean up
P
ME load bala
n
cing str
u
ct
commit
|
commitdiff
|
tree
2019-01-07
K
e
vin Boyd
Clean up ekind struct
commit
|
commitdiff
|
tree
2019-01-06
Kev
i
n Boyd
Convert t_v
c
m to C++,
plugg
i
ng a
m
e
mory lea
k
commit
|
commitdiff
|
tree
2019-01-02
Kevin
Boy
d
Free t
o
pology in non-DD simulations
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
On
l
y r
e
port int
r
a-sim com
m
u
n
ication
w
ith multiple ranks
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Free mo
r
e
m
e
mo
r
y
i
n constrai
n
ts cleanup
commit
|
commitdiff
|
tree
2018-12-28
K
evin
Boyd
Change t_extmas
s
pointers to
std::vector
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boyd
Convert gmx_stochd_t to
C
++
commit
|
commitdiff
|
tree
2018-12-27
Kevin Bo
y
d
U
s
e std:
:
vector f
o
r
trot
t
er_seq
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Make all thread-mpi thr
e
ads re
l
eas
e
cr structu
r
e
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Rem
o
v
e u
n
u
s
ed func
t
ion d
e
c
l
aration
s
i
n update
.
h
commit
|
commitdiff
|
tree
2018-12-26
K
e
v
in Bo
y
d
F
i
x small leaks in do_
m
d clea
n
up
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Free
glob
a
l
_
s
t
at a
t
en
d
of do_md
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Call wallcycle count
e
r cleanup function
commit
|
commitdiff
|
tree
2018-12-21
Kevin
Boyd
Fix leak in legacym
d
runoption
s
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
F
i
x small leak in
f
orcerec
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
Fix memory leaks in ns
cleanu
p
commit
|
commitdiff
|
tree
2018-12-17
Kevi
n
Bo
y
d
Fix memory
leak at end of
do_m
d
commit
|
commitdiff
|
tree
2018-11-11
Kevin Boyd
Add testing utility for in-place
m
odi
f
i
cation of
i
n
p
ut
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
K
e
vin Boyd
Add constructor for t
_
corr
in gm
x
_msd
commit
|
commitdiff
|
tree
2018-09-27
Kevin Boyd
Reduce preprocessor depe
n
dency in resource
d
ivision
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
K
e
vin Boyd
Add
e
d
b
asic tests for gmx msd
commit
|
commitdiff
|
tree
2018-09-03
Kevin Boyd
Co
r
rect
i
n
fo in Bere
n
ds
e
n p-coupling
m
dp option
commit
|
commitdiff
|
tree
2018-09-02
Kevin B
o
yd
Fixe
d
bug repor
t
ing initial DLB state
commit
|
commitdiff
|
tree
2018-08-10
Kevin
Boyd
Added physical validation
d
o
cum
e
nt to
the
d
e
v manua
l
.
commit
|
commitdiff
|
tree
2018-08-06
Kevi
n
Boyd
Fix gm
x
s
o
lvat
e
topol
o
gy updating
commit
|
commitdiff
|
tree
2018-08-04
Kevin Boy
d
Support hwloc
2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevin Boyd
Report up to date hwlo
c
ve
r
sion information
commit
|
commitdiff
|
tree
2018-07-29
Kevin B
o
yd
Fixed synt
a
x e
r
r
o
r
in
make_gromos_rtp
.
p
y
commit
|
commitdiff
|
tree
2018-06-14
Kevi
n
B
oyd
Chan
g
ed documen
t
ation
o
n co
m
mon e
r
rors duri
n
g
m
inim
i
zation
commit
|
commitdiff
|
tree
2018-06-06
Kevin Bo
y
d
Added to PME
o
n GPU
i
nformation
i
n mdrun performance
commit
|
commitdiff
|
tree
2018-06-01
Kevin Boyd
Cosmetic fixes to mdp do
c
umentati
o
n
commit
|
commitdiff
|
tree
2018-05-23
Kevin
B
oyd
R
emov
e
d
"XX
X
n
on-match
i
ng atom n
a
mes" Martini stateme
n
t
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
Co
s
met
i
c documentation
ch
a
n
g
es
commit
|
commitdiff
|
tree
2018-05-22
K
evin Boyd
Minor fixes to mdrun performance documen
t
ation
commit
|
commitdiff
|
tree