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[WIP] Run regression tests under ASAN
2020-06-23
Kevi
n
Boyd
[WIP] Run re
g
ression te
s
ts un
d
er ASAN
commit
|
commitdiff
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tree
2020-06-08
Kevi
n
Boy
d
Re
p
lace
n
bnxn_buffer_f
l
ags_t
w
ith vector
commit
|
commitdiff
|
tree
2020-05-24
Kevin Boyd
Clean
u
p
g
rompp me
m
ory
leaks
in rotation and pu
l
l structures
.
commit
|
commitdiff
|
tree
2020-04-08
K
e
vin Boyd
Fix line overrun i
n
log file
commit
|
commitdiff
|
tree
2019-09-19
Kevin
B
oy
d
Remove note a
b
out
cutoff-scheme
f
rom mdrun docs
commit
|
commitdiff
|
tree
2019-09-16
Ke
v
in
Boyd
Remove gro
u
p
s
cheme fr
o
m depre
c
ated releas
e
notes
commit
|
commitdiff
|
tree
2019-07-25
Kevi
n
Boyd
A
dd tr
a
nspose opera
t
io
n
to M
a
trix3x3
commit
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commitdiff
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tree
2019-07-23
Kevin Boyd
Moderni
z
e
syntax of enable_if and traits to use
_t
.
.
.
commit
|
commitdiff
|
tree
2019-07-11
Kev
i
n Boyd
Us
e
const v
i
ews in matrix de
t
erminan
t
ca
l
c
ulation
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boyd
Add trace functio
n
ality to 3x3 matrice
s
commit
|
commitdiff
|
tree
2019-07-11
K
e
vin B
o
yd
Clean
u
p
gmx solvate
commit
|
commitdiff
|
tree
2019-07-10
K
e
vin Boyd
Ad
d
i
m
plicit c
o
nv
e
rsion of m
d
span-containing types
.
.
.
commit
|
commitdiff
|
tree
2019-07-05
Kevin Boyd
Change er
r
or
m
essage when a
t
tempting to offload
to
.
.
.
commit
|
commitdiff
|
tree
2019-07-03
Kevin Boyd
U
p
d
a
te
s
t
o
m
a
t
h/vec
.
h
commit
|
commitdiff
|
tree
2019-07-03
Kevin Boyd
Move mor
e
tools out of gmxana
commit
|
commitdiff
|
tree
2019-07-02
K
e
v
i
n Boyd
Add mdspan
b
asic eleme
n
twise mat
h
commit
|
commitdiff
|
tree
2019-07-02
K
e
vin B
o
yd
Add
f
unction for calculating
3
x
3
m
atrix determinant
commit
|
commitdiff
|
tree
2019-07-02
Kevi
n
Boyd
Remove references to ecuts
G
ROU
P
commit
|
commitdiff
|
tree
2019-06-30
Kevin Boyd
Re
m
ove g
r
oup s
c
heme che
c
ks from runne
r
commit
|
commitdiff
|
tree
2019-06-27
Ke
v
in Boyd
Use random w
a
ter rem
o
val in gm
x
so
l
vate
commit
|
commitdiff
|
tree
2019-02-09
Ke
v
i
n
Boyd
Use more vector in selection ind
e
x groups structs
commit
|
commitdiff
|
tree
2019-01-21
Ke
v
in
B
oyd
Conve
r
t gm
x
_update_t to C++
commit
|
commitdiff
|
tree
2019-01-18
Kevin
B
oyd
Add tests for gmx mindist
commit
|
commitdiff
|
tree
2019-01-18
Kevin Boyd
M
ove non-
a
nalysis tools
f
rom gmxan
a
to gmxpre
p
roce
s
s
commit
|
commitdiff
|
tree
2019-01-15
Kevin Bo
y
d
F
i
x tiny l
e
ak in
p
leas
e
cite
.
cpp
commit
|
commitdiff
|
tree
2019-01-14
Kevin Boy
d
Partial co
n
v
e
rsion of gmx msd
to std
:
:v
e
cto
r
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boyd
F
ix small
le
a
k in constrain
t
s
commit
|
commitdiff
|
tree
2019-01-13
K
evin Boyd
A
d
d grompp chec
k
for usage of "define" field in
mdp
commit
|
commitdiff
|
tree
2019-01-09
Ke
v
in Boyd
Clean up thread teardo
w
n
commit
|
commitdiff
|
tree
2019-01-09
K
e
vin Boyd
Clean up PME l
o
ad balancing struc
t
commit
|
commitdiff
|
tree
2019-01-07
Ke
v
i
n
Boyd
Clean up ekind struct
commit
|
commitdiff
|
tree
2019-01-06
Kevin Boyd
Convert t_vcm t
o
C++,
p
lugging a memor
y
leak
commit
|
commitdiff
|
tree
2019-01-02
K
e
v
i
n
B
oyd
Fr
e
e topology in non-DD simula
t
i
o
n
s
commit
|
commitdiff
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tree
2018-12-31
Kevin Bo
y
d
On
l
y
re
p
o
rt intra-sim communication with multipl
e
ra
n
ks
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Free
m
ore memory i
n
cons
t
raints cleanup
commit
|
commitdiff
|
tree
2018-12-28
Kevin
Boyd
Cha
n
ge t_
e
x
t
ma
s
s pointer
s
to
std::vect
o
r
commit
|
commitdiff
|
tree
2018-12-28
K
e
v
in B
o
yd
C
o
nv
e
rt gmx
_
s
t
ochd
_
t
to C++
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Us
e
std::vec
t
or fo
r
trotter_seq
commit
|
commitdiff
|
tree
2018-12-27
K
e
vin Boyd
Ma
k
e all thr
e
ad-mpi threads release cr
stru
c
tur
e
commit
|
commitdiff
|
tree
2018-12-27
Kev
i
n Boyd
Remove unused function declarations in
update
.
h
commit
|
commitdiff
|
tree
2018-12-26
Kevin Boyd
F
i
x small
l
eaks in do_
m
d cleanup
commit
|
commitdiff
|
tree
2018-12-21
Ke
v
in Boyd
Free global_stat at end of do_md
commit
|
commitdiff
|
tree
2018-12-21
Kevin
Boyd
Call w
a
llcycle counter
c
leanup functio
n
commit
|
commitdiff
|
tree
2018-12-21
Kevi
n
Boyd
Fix
l
eak in legacymdrunoptions
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Fix small leak in forcer
e
c
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
Fix memory
le
a
ks in ns cle
a
nup
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
Fix memory le
a
k at
e
nd of
d
o
_
md
commit
|
commitdiff
|
tree
2018-11-11
Kev
i
n B
o
yd
Add testin
g
u
t
i
l
ity for
i
n-p
l
ace m
o
d
i
f
i
cation
of i
n
put
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
K
e
v
in Boyd
A
dd
c
onstructor for t_corr
in
g
mx_msd
commit
|
commitdiff
|
tree
2018-09-27
Kev
i
n B
o
y
d
R
educe preprocessor dependency in resourcedi
v
ision
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
Kevin Boyd
A
dd
e
d bas
i
c
tests for gmx
m
sd
commit
|
commitdiff
|
tree
2018-09-03
Kevin Bo
y
d
Correct info in Berendsen p-coupling mdp o
p
tion
commit
|
commitdiff
|
tree
2018-09-02
Kevin Boyd
F
i
xed bug reporti
n
g initial D
L
B
state
commit
|
commitdiff
|
tree
2018-08-10
Kevin
B
o
y
d
Added phy
s
ical
v
alidation document t
o
the dev manual
.
commit
|
commitdiff
|
tree
2018-08-06
Ke
v
in Boyd
Fix gmx s
o
lvate
topology
u
pdating
commit
|
commitdiff
|
tree
2018-08-04
K
evin Boyd
Suppo
r
t hwloc 2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevin Boyd
Report up to
d
ate hwloc version information
commit
|
commitdiff
|
tree
2018-07-29
Kevin
B
o
yd
F
i
x
ed synta
x
error in make
_
gromo
s
_rtp
.
py
commit
|
commitdiff
|
tree
2018-06-14
Kevin Boyd
Changed doc
u
mentation o
n
c
ommon errors during minim
i
z
a
t
i
o
n
commit
|
commitdiff
|
tree
2018-06-06
Kevin Boyd
Adde
d
to PME o
n
GPU
i
n
form
a
tion in mdrun
per
f
o
rmance
commit
|
commitdiff
|
tree
2018-06-01
Kevin Boyd
Cos
m
etic fixes to
mdp
do
c
ume
n
tation
commit
|
commitdiff
|
tree
2018-05-23
K
evin Boyd
Re
m
ove
d
"XXX non-matchi
n
g atom
names"
Martini
s
tatement
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
Cosmetic documentatio
n
changes
commit
|
commitdiff
|
tree
2018-05-22
Kevi
n
Boyd
Mi
n
o
r fixe
s
to mdrun p
e
rfor
m
a
n
ce doc
u
ment
a
ti
o
n
commit
|
commitdiff
|
tree