repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Wrong logic was used
2020-07-29
Kevi
n
Boyd
Fix
unde
f
ined be
h
av
i
or flagged
b
y UB
S
AN
commit
|
commitdiff
|
tree
2020-07-08
K
e
v
i
n
B
oyd
U
s
e
signed arithmetic
in e
n
umeratio
n
helper
commit
|
commitdiff
|
tree
2020-07-08
Ke
v
i
n
Bo
y
d
Enforce unsigned type in fl
a
gs
.
commit
|
commitdiff
|
tree
2020-07-07
Kevin B
o
yd
Fix
unsigned integer ov
e
rfl
o
w bug in spline tables
commit
|
commitdiff
|
tree
2020-07-07
Kevi
n
Boyd
A
dd stricter ASAN checks
commit
|
commitdiff
|
tree
2020-07-06
K
evin Bo
y
d
Avoid
overflow in RNG
commit
|
commitdiff
|
tree
2020-07-03
Ke
v
in B
o
yd
Fix s
e
gfault in gmx genres
t
r
.
commit
|
commitdiff
|
tree
2020-06-23
K
e
vin Boyd
[WIP] Run reg
r
ession
t
est
s
under ASAN
commit
|
commitdiff
|
tree
2020-06-08
Kevin B
o
yd
Replac
e
nbnxn_
b
uffer_
f
lag
s
_t wi
t
h vector
commit
|
commitdiff
|
tree
2020-05-24
Kevin Boyd
C
l
ean up grompp memory
le
a
k
s
in rotat
i
on
and pull structures
.
commit
|
commitdiff
|
tree
2020-05-23
Kevin B
o
y
d
Fix sma
l
l typo in gmx 2020 r
e
lease n
o
tes
commit
|
commitdiff
|
tree
2020-04-08
Kevin Boyd
F
i
x
l
i
ne ov
e
rrun in
l
og
f
ile
commit
|
commitdiff
|
tree
2019-09-19
Kev
i
n Boyd
Remove note ab
o
u
t
cutoff-sche
m
e from m
d
run docs
commit
|
commitdiff
|
tree
2019-09-16
Kevin Boyd
Re
m
ov
e
gro
u
p s
c
hem
e
from
d
epr
e
cate
d
rel
e
a
s
e notes
commit
|
commitdiff
|
tree
2019-07-25
Kevin Boyd
A
d
d
transpos
e
oper
a
tion to Matr
i
x3x3
commit
|
commitdiff
|
tree
2019-07-23
Ke
v
in Boyd
Moder
n
ize s
y
ntax of enable_
i
f
and traits to use _t
.
.
.
commit
|
commitdiff
|
tree
2019-07-11
Kevin
B
oyd
Use const views in matrix dete
r
m
inant cal
c
ulati
o
n
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boyd
Add tr
a
ce functionality to
3x
3
matrices
commit
|
commitdiff
|
tree
2019-07-11
K
evin Boyd
Clean
up gmx solvat
e
commit
|
commitdiff
|
tree
2019-07-10
Ke
v
in Boyd
Add impl
i
cit c
o
nversion o
f
mds
p
an-contain
i
ng types
.
.
.
commit
|
commitdiff
|
tree
2019-07-05
Kevin Bo
y
d
C
hange error message when attempting
to offlo
a
d t
o
.
.
.
commit
|
commitdiff
|
tree
2019-07-03
Kevin Bo
y
d
U
p
dates to math/vec
.
h
commit
|
commitdiff
|
tree
2019-07-03
Kevin Boyd
M
ove more tools out of gmx
a
na
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
Add md
s
pan
b
asic
elem
e
ntwise math
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
Add funct
i
on f
o
r
calculating 3x3 ma
t
rix determinant
commit
|
commitdiff
|
tree
2019-07-02
Kevin B
o
yd
R
e
m
o
ve
refe
r
ences to
e
c
u
t
sGROUP
commit
|
commitdiff
|
tree
2019-06-30
Kevin
Bo
y
d
Remove group scheme checks fr
o
m
runn
e
r
commit
|
commitdiff
|
tree
2019-06-27
K
ev
i
n
B
o
y
d
Use random water removal i
n
gmx solvat
e
commit
|
commitdiff
|
tree
2019-02-09
Kevin B
o
y
d
Use mor
e
vector
i
n s
e
lection index
g
roups struct
s
commit
|
commitdiff
|
tree
2019-01-21
K
ev
i
n Boyd
C
onvert gmx_updat
e
_
t
t
o
C++
commit
|
commitdiff
|
tree
2019-01-18
Kevin Boyd
Add
t
ests fo
r
gmx mindist
commit
|
commitdiff
|
tree
2019-01-18
Kevin
Boyd
Move non-analysis tools
from gmxan
a
t
o gmxpreprocess
commit
|
commitdiff
|
tree
2019-01-15
Kevin
B
oyd
Fix
t
iny leak in pleaseci
t
e
.
cpp
commit
|
commitdiff
|
tree
2019-01-14
Kevi
n
Boyd
Parti
a
l conversion of gmx msd to std:
:
v
ector
commit
|
commitdiff
|
tree
2019-01-13
Kevi
n
Boyd
Fix smal
l
leak in constraints
commit
|
commitdiff
|
tree
2019-01-13
Ke
v
in Boy
d
Add grom
p
p ch
e
ck
f
o
r
usage
of "define" field i
n
mdp
commit
|
commitdiff
|
tree
2019-01-09
Ke
v
in Boyd
Clean up thre
a
d teardown
commit
|
commitdiff
|
tree
2019-01-09
Kevi
n
Boyd
C
lean up PME load
balancing
struct
commit
|
commitdiff
|
tree
2019-01-07
Ke
v
i
n
Boyd
Clean up ekind struct
commit
|
commitdiff
|
tree
2019-01-06
K
e
vin Boyd
C
onv
e
rt t_
v
cm to
C
+
+,
p
luggin
g
a m
e
mory
l
eak
commit
|
commitdiff
|
tree
2019-01-02
K
e
vin Boyd
F
ree topology in non-DD
simulations
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
On
l
y
repo
r
t intra-sim communication with multip
l
e ranks
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Free more mem
o
ry
in con
s
traints cle
a
nup
commit
|
commitdiff
|
tree
2018-12-28
Kev
i
n Bo
y
d
Cha
n
ge t_extmass p
o
inters to std:
:
vect
o
r
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boy
d
C
o
nv
e
r
t gmx_stochd_t t
o
C++
commit
|
commitdiff
|
tree
2018-12-27
Kevin Bo
y
d
Use
std::vector
f
o
r trott
e
r_seq
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Make all
thread-mpi
t
hread
s
rel
e
as
e
cr structure
commit
|
commitdiff
|
tree
2018-12-27
Kevi
n
Boyd
Remov
e
unused fun
c
tion d
e
clarations
i
n upd
a
te
.
h
commit
|
commitdiff
|
tree
2018-12-26
Kevin Boyd
Fix small leak
s
i
n
do_md clean
u
p
commit
|
commitdiff
|
tree
2018-12-21
Kevin B
o
yd
Free gl
o
bal_stat at end of do_
m
d
commit
|
commitdiff
|
tree
2018-12-21
Kevin
B
o
yd
Ca
l
l wa
l
lcycle
counter clea
n
u
p
fun
c
t
i
on
commit
|
commitdiff
|
tree
2018-12-21
Kev
i
n Boyd
Fix
leak in legacymdrunoptions
commit
|
commitdiff
|
tree
2018-12-21
Kev
i
n Bo
y
d
Fix small leak in forcerec
commit
|
commitdiff
|
tree
2018-12-17
K
e
vin Boyd
Fix m
e
mory
leaks in ns cleanup
commit
|
commitdiff
|
tree
2018-12-17
K
evin Boyd
F
i
x
memory leak at e
n
d of do_md
commit
|
commitdiff
|
tree
2018-11-11
Ke
v
in Boyd
Add testing
util
i
t
y
f
o
r
i
n-place modification of
input
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Kevin Bo
y
d
Add constructor
f
or t
_
corr in gmx_msd
commit
|
commitdiff
|
tree
2018-09-27
Kevin
Boyd
Reduce preprocessor
depen
d
ency in resourcedivisio
n
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
Kevi
n
Bo
y
d
Ad
d
ed basic t
e
sts for gmx msd
commit
|
commitdiff
|
tree
2018-09-03
K
e
vin Boyd
Co
r
rec
t
info in Berendsen p-c
o
u
pling md
p
option
commit
|
commitdiff
|
tree
2018-09-02
Kevin Boyd
Fixed bug reporting
init
i
al DLB
state
commit
|
commitdiff
|
tree
2018-08-10
K
e
v
in Boyd
Added
p
hysical validation docu
m
e
nt
t
o the dev manual
.
commit
|
commitdiff
|
tree
2018-08-06
Kevin B
o
yd
Fix
gm
x
s
o
lva
t
e top
o
logy updating
commit
|
commitdiff
|
tree
2018-08-04
Kev
i
n Boyd
Support hwloc 2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kev
i
n Boyd
Report up to
date
h
wloc version info
r
mation
commit
|
commitdiff
|
tree
2018-07-29
Kevin Bo
y
d
Fixed syntax
error in make_gro
m
o
s
_rtp
.
py
commit
|
commitdiff
|
tree
2018-06-14
K
e
vin
Boy
d
Changed doc
u
mentation on
c
ommon
e
rrors
d
uring minimi
z
a
t
ion
commit
|
commitdiff
|
tree
2018-06-06
Kevin Boyd
Add
e
d to PME on
G
P
U i
n
f
o
r
m
ation in mdrun performanc
e
commit
|
commitdiff
|
tree
2018-06-01
Kevin
B
oy
d
Cosm
e
t
i
c fixes to mdp documenta
t
io
n
commit
|
commitdiff
|
tree
2018-05-23
Kevin Boy
d
Removed "XXX n
o
n-ma
t
c
h
ing
atom names" M
a
rtini statement
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
Cosmetic documentation cha
n
ges
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
Mi
n
o
r
fixe
s
to mdrun
p
erforma
n
ce doc
u
mentatio
n
commit
|
commitdiff
|
tree