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Fix bug resetting mdatoms masses to lambda=0 state
2020-07-29
Kevin
B
oyd
Fix undefined behavio
r
flagge
d
by UBSAN
commit
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commitdiff
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tree
2020-07-08
Kevi
n
Boyd
Use signe
d
a
rithmetic in
e
num
e
ration helper
commit
|
commitdiff
|
tree
2020-07-08
Kevin Boyd
Enf
o
rce unsigne
d
type in
flags
.
commit
|
commitdiff
|
tree
2020-07-07
Kevin
B
o
yd
Fix uns
i
gned integer overflow bug in spl
i
ne tables
commit
|
commitdiff
|
tree
2020-07-07
Ke
v
in B
o
yd
Add stricter ASAN
c
hecks
commit
|
commitdiff
|
tree
2020-07-06
Kevin Boyd
Avoid ov
e
rflow
i
n R
N
G
commit
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commitdiff
|
tree
2020-07-03
Kev
i
n Boyd
Fix
segfault in gmx genr
e
s
t
r
.
commit
|
commitdiff
|
tree
2020-06-23
Kevin
B
o
yd
[W
I
P
]
Run regression test
s
un
d
er
ASAN
commit
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commitdiff
|
tree
2020-06-08
Ke
v
i
n Boy
d
Replace nbnxn_buffer_flags_t
with vector
commit
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commitdiff
|
tree
2020-05-24
Kevin Boyd
C
l
ean up grompp memory leaks in rotation and pu
l
l structures
.
commit
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commitdiff
|
tree
2020-05-23
Kevin Boyd
Fix s
m
a
l
l
typ
o
in gmx
2
02
0
release
notes
commit
|
commitdiff
|
tree
2020-04-08
Kevin
B
oyd
Fix li
n
e overrun in log fil
e
commit
|
commitdiff
|
tree
2019-09-19
Kevin Boyd
Re
m
ove n
o
te
about
cutoff-scheme from mdrun docs
commit
|
commitdiff
|
tree
2019-09-16
Ke
v
in Boyd
Remove grou
p
s
c
h
e
m
e from
deprecated
r
e
lease notes
commit
|
commitdiff
|
tree
2019-07-25
Kevin Boyd
Add transpose operation to
M
atrix3x3
commit
|
commitdiff
|
tree
2019-07-23
Kevin Boyd
Moderni
z
e syntax of enable_if
a
nd traits to
use _t
.
.
.
commit
|
commitdiff
|
tree
2019-07-11
Kev
i
n Boyd
U
se const view
s
in matrix
determinant cal
c
ulation
commit
|
commitdiff
|
tree
2019-07-11
Ke
v
in Boyd
A
dd
t
race functio
n
ality
t
o 3x3
matrices
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boyd
Clean up gmx solvate
commit
|
commitdiff
|
tree
2019-07-10
Kevin Boyd
Add im
p
lici
t
conversion of mdspan-
c
ontaining type
s
.
.
.
commit
|
commitdiff
|
tree
2019-07-05
Kevin Boyd
Ch
a
nge er
r
o
r message
w
hen attempting to offload to
.
.
.
commit
|
commitdiff
|
tree
2019-07-03
K
e
v
in Boy
d
Upda
t
es to m
a
th
/
vec
.
h
commit
|
commitdiff
|
tree
2019-07-03
Kevin Boyd
Move more tool
s
o
u
t
o
f gmxana
commit
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commitdiff
|
tree
2019-07-02
Kevin Bo
y
d
Add mds
p
a
n
basic elementwise math
commit
|
commitdiff
|
tree
2019-07-02
Ke
v
in Boyd
Add fu
n
ction
for calculating 3x3 matrix
d
e
terminant
commit
|
commitdiff
|
tree
2019-07-02
K
e
vin Boyd
Remove refer
e
nces t
o
ec
u
t
s
GROUP
commit
|
commitdiff
|
tree
2019-06-30
Kevin Bo
y
d
R
e
move grou
p
sche
m
e checks from runner
commit
|
commitdiff
|
tree
2019-06-27
Kevin Boyd
Use rand
o
m
w
a
t
e
r removal in gmx solvate
commit
|
commitdiff
|
tree
2019-02-09
Kevin
Boyd
Use more vector in sel
e
c
t
ion index groups structs
commit
|
commitdiff
|
tree
2019-01-21
Kevin Boyd
Convert
g
m
x
_upd
a
te_t
t
o C++
commit
|
commitdiff
|
tree
2019-01-18
Kevin B
o
yd
A
d
d
tests for gmx mindist
commit
|
commitdiff
|
tree
2019-01-18
Kevin Boy
d
Move
non-analysis tools from gmxana to
g
mxpreprocess
commit
|
commitdiff
|
tree
2019-01-15
Kevin Boyd
Fix tin
y
l
e
ak in pleasec
i
te
.
c
p
p
commit
|
commitdiff
|
tree
2019-01-14
K
e
vin Boyd
P
a
rtial conversion
o
f gmx msd to std::vect
o
r
commit
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commitdiff
|
tree
2019-01-13
Kevi
n
B
o
yd
Fix smal
l
leak in
c
onstrain
t
s
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boy
d
Add grompp
c
heck for usage of "defin
e
" fie
l
d in mdp
commit
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commitdiff
|
tree
2019-01-09
Kevin
Boyd
C
lean
u
p thread te
a
rdown
commit
|
commitdiff
|
tree
2019-01-09
K
evin Boyd
Clean up PME load balan
c
ing
struc
t
commit
|
commitdiff
|
tree
2019-01-07
Kevin Boyd
C
l
e
an up ekind struc
t
commit
|
commitdiff
|
tree
2019-01-06
K
evin Boy
d
Con
v
ert t_vcm t
o
C
+
+, plugging a mem
o
ry l
e
ak
commit
|
commitdiff
|
tree
2019-01-02
Kevin
B
oyd
Free topol
o
gy in non-DD simula
t
ions
commit
|
commitdiff
|
tree
2018-12-31
Kevin
B
o
yd
O
n
ly report
i
ntra-s
i
m
comm
u
nication
with
multiple
ranks
commit
|
commitdiff
|
tree
2018-12-31
Ke
v
in Boyd
Fr
e
e
m
o
r
e memory
in
constraints cl
e
anup
commit
|
commitdiff
|
tree
2018-12-28
K
e
v
i
n B
o
yd
Change
t
_
e
xtmass point
e
rs to std::vector
commit
|
commitdiff
|
tree
2018-12-28
Kev
i
n
B
oyd
Convert gmx_
s
t
o
c
hd_t to C++
commit
|
commitdiff
|
tree
2018-12-27
K
e
vin Boyd
U
se std
:
:vec
t
or for t
r
otter_
s
eq
commit
|
commitdiff
|
tree
2018-12-27
Ke
v
in Boyd
Mak
e
a
ll
t
h
read-m
p
i
thr
e
ads
relea
s
e
cr stru
c
ture
commit
|
commitdiff
|
tree
2018-12-27
K
e
vin Bo
y
d
Remove unus
e
d fun
c
tion
d
eclar
a
tio
n
s in update
.
h
commit
|
commitdiff
|
tree
2018-12-26
Ke
v
in Boyd
Fix small l
e
aks
in do_md
c
leanup
commit
|
commitdiff
|
tree
2018-12-21
Kev
i
n
Boyd
Free global_
s
ta
t
at e
n
d
of do_
m
d
commit
|
commitdiff
|
tree
2018-12-21
K
evin Boyd
Ca
l
l wallcycle count
e
r cl
e
anup fu
n
ction
commit
|
commitdiff
|
tree
2018-12-21
K
evin Boyd
Fix
leak in legacymdrunopt
i
ons
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Fix sma
l
l leak in
f
orcer
e
c
commit
|
commitdiff
|
tree
2018-12-17
Kevin
B
oyd
Fix memory
leaks
i
n ns cle
a
nup
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
Fix memory
le
a
k at e
n
d of
do_md
commit
|
commitdiff
|
tree
2018-11-11
Kevin Boyd
Add t
e
sting utility for in-p
l
ace modification of input
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Kevin B
o
y
d
A
d
d constructor f
o
r t_
c
o
rr in gmx_msd
commit
|
commitdiff
|
tree
2018-09-27
Kevin Boyd
R
e
duce
p
reprocessor dependency in resou
r
cedi
v
ision
.
cp
p
commit
|
commitdiff
|
tree
2018-09-17
Kevin B
o
yd
Added b
a
sic tests
for gmx msd
commit
|
commitdiff
|
tree
2018-09-03
Kevin Boyd
Correct info in Bere
n
dsen p-coupling mdp
option
commit
|
commitdiff
|
tree
2018-09-02
Kevin Boyd
Fixed bug reporting init
i
al DLB state
commit
|
commitdiff
|
tree
2018-08-10
Kevin Boyd
Added physical validati
o
n documen
t
to the dev manual
.
commit
|
commitdiff
|
tree
2018-08-06
Kevin Boyd
Fix gmx sol
v
ate topol
o
gy updati
n
g
commit
|
commitdiff
|
tree
2018-08-04
Kevin Boyd
Sup
p
o
rt h
w
loc 2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevin Boyd
Report up
t
o dat
e
h
wloc version i
n
for
m
ation
commit
|
commitdiff
|
tree
2018-07-29
Kevin
B
oyd
Fixed
s
y
n
tax err
o
r in make
_
gro
m
os_rt
p
.
py
commit
|
commitdiff
|
tree
2018-06-14
Kevin Bo
y
d
Changed documenta
t
i
on on common errors dur
i
ng minimiza
t
ion
commit
|
commitdiff
|
tree
2018-06-06
K
e
vin Boyd
Add
e
d to PME on GPU
infor
m
ati
o
n
in mdrun performanc
e
commit
|
commitdiff
|
tree
2018-06-01
K
evin Boyd
Cosmetic
f
ixes
to md
p
documen
t
ation
commit
|
commitdiff
|
tree
2018-05-23
Kev
i
n Bo
y
d
Remov
e
d "XXX non-matc
h
ing a
t
o
m
names" Martini state
m
ent
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
Cosm
e
tic documentation changes
commit
|
commitdiff
|
tree
2018-05-22
Ke
v
i
n
B
o
y
d
Minor
f
ixes to mdrun p
e
rformance documentation
commit
|
commitdiff
|
tree