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Fix unsigned integer overflow bug in spline tables
2020-07-07
Kev
i
n Boyd
Fix unsigned integer overf
l
ow bug in spline table
s
commit
|
commitdiff
|
tree
2020-07-07
Kevi
n
Boyd
Add
stricter ASAN checks
commit
|
commitdiff
|
tree
2020-07-06
Kevin Boyd
Avoid overflow in RNG
commit
|
commitdiff
|
tree
2020-06-23
Kevin Boyd
[WI
P
]
Run regr
e
ss
i
o
n tests und
e
r
A
SAN
commit
|
commitdiff
|
tree
2020-06-08
Kevin Boyd
Replac
e
nbnxn_buffer_flags_t w
i
th vector
commit
|
commitdiff
|
tree
2020-05-24
Kevin Boyd
Clean up grompp
mem
o
r
y
l
eaks in rotat
i
o
n a
n
d pull s
t
ructures
.
commit
|
commitdiff
|
tree
2020-04-08
Kevin Boyd
Fix
line
o
verrun in
l
og fi
l
e
commit
|
commitdiff
|
tree
2019-09-19
Kevi
n
Boyd
Remove
n
ot
e
abou
t
cut
o
ff-s
c
heme from
m
drun do
c
s
commit
|
commitdiff
|
tree
2019-09-16
Ke
v
in Bo
y
d
Remove gro
u
p scheme from
deprecated rele
a
s
e
not
e
s
commit
|
commitdiff
|
tree
2019-07-25
Kev
i
n Boy
d
A
dd transpose operation to
Ma
t
rix3x3
commit
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commitdiff
|
tree
2019-07-23
Kevin Boy
d
Mode
r
n
i
z
e
s
yntax of
e
n
ab
l
e_if
a
nd traits to use
_
t
.
.
.
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boyd
Use co
n
st view
s
in matrix deter
m
inant calcul
a
tion
commit
|
commitdiff
|
tree
2019-07-11
Kevin
Bo
y
d
Add trace f
u
nctionality to 3x3 matrices
commit
|
commitdiff
|
tree
2019-07-11
Kevin B
o
yd
Clean up gmx solva
t
e
commit
|
commitdiff
|
tree
2019-07-10
Kevin
B
oyd
Add implic
i
t conv
e
rsion of mdspan-contai
n
in
g
t
ypes
.
.
.
commit
|
commitdiff
|
tree
2019-07-05
Kevin Bo
y
d
Change error
message when a
t
t
e
mp
t
i
n
g
t
o offl
o
a
d
to
.
.
.
commit
|
commitdiff
|
tree
2019-07-03
Kevin B
o
yd
Updates to math/v
e
c
.
h
commit
|
commitdiff
|
tree
2019-07-03
Ke
v
in Boyd
Move more tools out of gmxana
commit
|
commitdiff
|
tree
2019-07-02
Kev
i
n Boyd
Add mdsp
a
n
b
as
i
c
elementw
i
se
m
ath
commit
|
commitdiff
|
tree
2019-07-02
Kevin
B
oyd
Add function for calculating 3
x
3 matrix determ
i
nan
t
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
Remove references
to ec
u
tsGROUP
commit
|
commitdiff
|
tree
2019-06-30
Kevin B
o
y
d
Remove group scheme
checks from r
u
nner
commit
|
commitdiff
|
tree
2019-06-27
Kevi
n
Boyd
U
s
e random
w
ater removal in gmx solvate
commit
|
commitdiff
|
tree
2019-02-09
Kevin Boyd
Use
m
ore vector in selection index groups
s
tructs
commit
|
commitdiff
|
tree
2019-01-21
Kev
i
n B
o
yd
Co
n
ver
t
gmx_update_t to C++
commit
|
commitdiff
|
tree
2019-01-18
K
e
v
i
n Boyd
Add tests for gm
x
mindist
commit
|
commitdiff
|
tree
2019-01-18
Kevin B
o
y
d
Move
non-analysis tools from gmxana to gmxpreproc
e
ss
commit
|
commitdiff
|
tree
2019-01-15
Kevin Boyd
F
ix tiny leak
i
n
pleasecit
e
.
cp
p
commit
|
commitdiff
|
tree
2019-01-14
Kevin
B
oyd
Partial
conversion
o
f gmx ms
d
t
o std::vect
o
r
commit
|
commitdiff
|
tree
2019-01-13
Kevin B
o
yd
Fix small leak in cons
t
raint
s
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boyd
Add grompp che
c
k for
usage o
f
"def
i
ne" field in mdp
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
Clean up thr
e
ad t
e
ard
o
wn
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
Clean u
p
PME load balancing st
r
uct
commit
|
commitdiff
|
tree
2019-01-07
Kevin Boyd
Clean u
p
ekind
s
truct
commit
|
commitdiff
|
tree
2019-01-06
Kevi
n
Boyd
Conver
t
t_
v
c
m to C++, plu
g
ging a memo
r
y leak
commit
|
commitdiff
|
tree
2019-01-02
Kevin Boyd
Fre
e
topology i
n
non-DD simulations
commit
|
commitdiff
|
tree
2018-12-31
Kev
i
n
Boyd
Only report in
t
ra-s
i
m
c
ommunication
with m
u
ltiple
rank
s
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Free more memory i
n
constraints cleanup
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boyd
Change t_extmas
s
pointers to
s
td::vector
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boyd
Convert gmx_stochd_
t
to C
+
+
commit
|
commitdiff
|
tree
2018-12-27
Kevin
B
oy
d
Use st
d
::vector
f
or trot
t
er_seq
commit
|
commitdiff
|
tree
2018-12-27
Kevin Bo
y
d
Mak
e
al
l
thread-mpi th
r
ead
s
release cr str
u
ctu
r
e
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Remove u
n
used f
u
nction
d
ecl
a
rations in upd
a
t
e
.
h
commit
|
commitdiff
|
tree
2018-12-26
Kevin B
o
yd
Fix
smal
l
leak
s
in do_md cleanup
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
F
ree global_sta
t
at end o
f
do_md
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Cal
l
w
a
llcycle
c
ounter clean
u
p f
u
nct
i
on
commit
|
commitdiff
|
tree
2018-12-21
Kevi
n
Boyd
Fix l
e
ak in leg
a
cymdrunoptions
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Fix
small leak in
f
orcerec
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
Fix me
m
or
y
l
e
aks
i
n
ns cleanu
p
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
Fix m
e
m
o
ry leak at end of do
_
md
commit
|
commitdiff
|
tree
2018-11-11
Kevin Boyd
Add testi
n
g utility for in-place modifica
t
ion of
i
nput
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Kevin Boyd
Add constructor for t_co
r
r in gmx_msd
commit
|
commitdiff
|
tree
2018-09-27
Kevin
Boyd
R
educe p
r
eprocesso
r
de
p
ende
n
cy in resou
r
c
e
d
ivi
s
ion
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
Kevin Boyd
Added basic tests for
g
mx msd
commit
|
commitdiff
|
tree
2018-09-03
Kevin Boyd
Cor
r
ect
info in
B
erends
e
n p-
c
oupli
n
g mdp opti
o
n
commit
|
commitdiff
|
tree
2018-09-02
Kevin Boyd
Fix
e
d bug repo
r
ting initial DLB state
commit
|
commitdiff
|
tree
2018-08-10
Ke
v
in
B
oyd
Added
p
hysic
a
l val
i
dat
i
o
n document to
t
he dev
m
a
n
ual
.
commit
|
commitdiff
|
tree
2018-08-06
Ke
v
in Boyd
Fix gmx solv
a
te top
o
logy u
p
dati
n
g
commit
|
commitdiff
|
tree
2018-08-04
Kevin B
o
yd
Support hwlo
c
2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevin Boyd
R
epo
r
t up to date h
w
l
oc versio
n
information
commit
|
commitdiff
|
tree
2018-07-29
Kevin Bo
y
d
Fixed sy
n
t
a
x error in make_
g
romos_
r
tp
.
py
commit
|
commitdiff
|
tree
2018-06-14
Kev
i
n Boyd
Cha
n
ged
d
oc
u
m
e
nta
t
ion
on
c
o
mmon errors dur
i
n
g
minimization
commit
|
commitdiff
|
tree
2018-06-06
K
evi
n
Bo
y
d
Added to
PME o
n
GPU informat
i
o
n
in
mdrun perf
o
r
m
a
nce
commit
|
commitdiff
|
tree
2018-06-01
Ke
v
i
n
Boyd
Cosm
e
tic fixes to
m
dp document
a
t
i
o
n
commit
|
commitdiff
|
tree
2018-05-23
Kevin
B
oy
d
R
emoved
"XXX non-matc
h
in
g
atom names
"
Martini statem
e
nt
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin B
o
y
d
Cosmetic doc
u
mentation changes
commit
|
commitdiff
|
tree
2018-05-22
Kevin
Boyd
Minor fixe
s
to mdrun performance d
o
cumentation
commit
|
commitdiff
|
tree