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Update instructions in containers.rst
2020-07-29
K
evin Boyd
Fix undefi
n
ed be
h
avior flagged b
y
UBSAN
commit
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commitdiff
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tree
2020-07-08
Kevin Boyd
Use signed
a
rithmeti
c
in enume
r
atio
n
h
elper
commit
|
commitdiff
|
tree
2020-07-08
Kevin Boyd
E
n
for
c
e
u
ns
i
gn
e
d t
y
pe in flags
.
commit
|
commitdiff
|
tree
2020-07-07
K
e
vin
Boyd
Fix un
s
igne
d
integer over
f
l
ow bug in spline tables
commit
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commitdiff
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tree
2020-07-07
Kevin Boyd
Add st
r
icter ASAN check
s
commit
|
commitdiff
|
tree
2020-07-06
Kevin Boyd
Avoid overflow
in RNG
commit
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commitdiff
|
tree
2020-07-03
Kevin Boyd
Fix segfault i
n
gmx
genres
t
r
.
commit
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commitdiff
|
tree
2020-06-23
Ke
v
i
n
Boyd
[WIP] Run regression tests under ASAN
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commitdiff
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tree
2020-06-08
Kevin Bo
y
d
Re
p
lace nbnxn_buffer_flags_t with vector
commit
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commitdiff
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tree
2020-05-24
Kev
i
n Boyd
C
lean
up g
r
omp
p
memo
r
y leaks in
r
otation and pull s
t
ruc
t
ures
.
commit
|
commitdiff
|
tree
2020-05-23
Kevin Boyd
Fi
x
small t
y
po
in gmx 2
0
20
release
n
otes
commit
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commitdiff
|
tree
2020-04-08
Ke
v
in Boyd
Fi
x
li
n
e ov
e
rrun
in
l
og f
i
le
commit
|
commitdiff
|
tree
2019-09-19
Kevin Boy
d
R
e
m
ove
n
ote a
b
out cuto
f
f-
s
cheme
f
rom mdrun docs
commit
|
commitdiff
|
tree
2019-09-16
Kevin Boyd
Remov
e
g
roup scheme from depreca
t
e
d release notes
commit
|
commitdiff
|
tree
2019-07-25
K
e
vin Boyd
Add
t
ran
s
pose ope
r
ation to
Matrix3x
3
commit
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commitdiff
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tree
2019-07-23
Kevin Boy
d
Modernize sy
n
tax of enable_if and traits
t
o
use
_
t
.
.
.
commit
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commitdiff
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tree
2019-07-11
K
e
vin Boy
d
Use const view
s
i
n
m
atrix determinant
c
alculat
i
on
commit
|
commitdiff
|
tree
2019-07-11
Kevin B
o
y
d
Add trace
f
unctionality to 3x3 matrices
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boyd
C
lean up
gmx so
l
vate
commit
|
commitdiff
|
tree
2019-07-10
Kevin Boyd
A
d
d
i
m
p
li
c
i
t
c
onvers
i
o
n
of m
d
span-containing
t
ypes
.
.
.
commit
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commitdiff
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tree
2019-07-05
Ke
v
in
B
oyd
C
h
ange error message when attempting to offload to
.
.
.
commit
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commitdiff
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tree
2019-07-03
Kevin Boy
d
Update
s
to math
/
v
e
c
.
h
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commitdiff
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tree
2019-07-03
Kev
i
n
Boy
d
M
o
ve more tools ou
t
of
g
mxana
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|
commitdiff
|
tree
2019-07-02
Kevin Boyd
Add md
s
p
a
n
b
asic
elem
e
ntwise math
commit
|
commitdiff
|
tree
2019-07-02
Kevin
B
oyd
Add func
t
ion for
calcul
a
ting 3x
3
matrix determina
n
t
commit
|
commitdiff
|
tree
2019-07-02
Kevi
n
Boyd
Remove ref
e
rences to
ecutsGROUP
commit
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commitdiff
|
tree
2019-06-30
Kev
i
n
Boyd
Rem
o
ve
gro
u
p scheme checks f
r
om
r
unner
commit
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commitdiff
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tree
2019-06-27
Kevin Boyd
Use random wa
t
e
r removal in gm
x
solvate
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commitdiff
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tree
2019-02-09
Kevin Boy
d
Use more vector in s
e
lection i
n
dex groups structs
commit
|
commitdiff
|
tree
2019-01-21
Kevin Boyd
Convert
g
m
x
_update_t to C++
commit
|
commitdiff
|
tree
2019-01-18
Kevin Boyd
Add tes
t
s for gmx mindist
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|
commitdiff
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tree
2019-01-18
Kevin Boyd
M
o
ve non-anal
y
s
i
s tools fro
m
gmxana to gmxp
r
eproce
s
s
commit
|
commitdiff
|
tree
2019-01-15
Kevin Boyd
Fix tiny
l
eak in pleasecite
.
cp
p
commit
|
commitdiff
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tree
2019-01-14
Kevin Boyd
Partial conve
r
sio
n
of gmx msd to std::vector
commit
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commitdiff
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tree
2019-01-13
Kev
i
n Boyd
Fix s
m
all l
e
ak in c
o
nstraints
commit
|
commitdiff
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tree
2019-01-13
Kevin
Boyd
Add grompp chec
k
for usa
g
e o
f
"
define"
field in mdp
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
C
lean up thr
e
a
d
teard
o
wn
commit
|
commitdiff
|
tree
2019-01-09
Kev
i
n Boy
d
Clean up P
M
E
lo
a
d balancing struct
commit
|
commitdiff
|
tree
2019-01-07
Ke
v
in Boy
d
Clean up e
k
ind struct
commit
|
commitdiff
|
tree
2019-01-06
Kev
i
n Boyd
Convert t
_
vcm t
o
C++, plugging a memory leak
commit
|
commitdiff
|
tree
2019-01-02
K
evin Boyd
F
r
e
e topolo
g
y in non-
D
D
s
i
mu
l
ations
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Only report i
n
tr
a
-sim com
m
uni
c
ation
w
ith multiple ranks
commit
|
commitdiff
|
tree
2018-12-31
K
e
vi
n
Boyd
Fr
e
e more
m
emor
y
in constraints
c
lean
u
p
commit
|
commitdiff
|
tree
2018-12-28
K
e
v
i
n
B
oyd
Change t_extmass pointer
s
t
o std:
:
vector
commit
|
commitdiff
|
tree
2018-12-28
K
e
v
i
n
B
o
y
d
Convert gmx_st
o
chd_t to C++
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Use st
d
::vector for t
r
otter_seq
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Make
a
l
l
threa
d
-mpi threa
d
s releas
e
cr struct
u
re
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boy
d
R
e
move
u
n
u
sed fun
c
tion
declarations in upda
t
e
.
h
commit
|
commitdiff
|
tree
2018-12-26
Kevin Boyd
Fix s
m
a
ll leaks in do_md
cleanup
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Fre
e
g
lobal_stat
at
en
d
of do_md
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Call wallcycle counter clea
n
u
p
function
commit
|
commitdiff
|
tree
2018-12-21
K
e
vin Boyd
Fix leak i
n
legacymdrunoptions
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Fix sma
l
l leak in forcerec
commit
|
commitdiff
|
tree
2018-12-17
Kevin B
o
yd
Fix memo
r
y leaks in
ns cleanup
commit
|
commitdiff
|
tree
2018-12-17
Kevin
Boyd
F
ix memory
leak at end of do_md
commit
|
commitdiff
|
tree
2018-11-11
Kev
i
n Boyd
Add testing ut
i
lity f
o
r in-place
modifi
c
ation of i
n
put
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Kevin B
o
yd
Add
c
onstructor
f
or t_c
o
rr in gmx_msd
commit
|
commitdiff
|
tree
2018-09-27
K
e
v
in Boy
d
Reduce
p
re
p
r
o
cessor dep
e
ndency in r
e
so
u
r
c
edivision
.
cp
p
commit
|
commitdiff
|
tree
2018-09-17
K
evin
B
oyd
A
d
d
ed
b
asic tests
for gmx
m
sd
commit
|
commitdiff
|
tree
2018-09-03
Kevi
n
B
oyd
Corr
e
ct info in Ber
e
ndsen p-coup
l
ing mdp option
commit
|
commitdiff
|
tree
2018-09-02
K
e
vin Boyd
Fixed
bug reportin
g
initial DLB s
t
at
e
commit
|
commitdiff
|
tree
2018-08-10
Kevin Boy
d
A
d
ded phys
i
cal
v
alidation document to
the
d
e
v
m
a
n
u
al
.
commit
|
commitdiff
|
tree
2018-08-06
Kevin
Boyd
Fix gmx solvate to
p
ology
u
pd
a
ting
commit
|
commitdiff
|
tree
2018-08-04
Kevin
B
o
y
d
Support hwlo
c
2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevin B
o
yd
Report up to da
t
e hwloc
ver
s
io
n
infor
m
atio
n
commit
|
commitdiff
|
tree
2018-07-29
Kevin Boyd
Fix
e
d syntax
error in make_gromos_rtp
.
p
y
commit
|
commitdiff
|
tree
2018-06-14
Kevin Boyd
Changed docume
n
tation on common errors duri
n
g
minimization
commit
|
commitdiff
|
tree
2018-06-06
Kev
i
n Boyd
A
d
ded
to PME on GPU i
n
f
ormation in mdrun
p
erform
a
nce
commit
|
commitdiff
|
tree
2018-06-01
Kevin Boyd
Cosmetic fi
x
e
s to mdp document
a
tion
commit
|
commitdiff
|
tree
2018-05-23
Kevin
Boyd
Removed "XXX non-m
a
t
c
hing a
t
om n
a
mes" Martini stat
e
m
e
nt
.
commit
|
commitdiff
|
tree
2018-05-22
K
ev
i
n Boyd
Cosmetic doc
u
mentation chang
e
s
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
Minor fixes t
o
mdrun
performance docum
e
ntat
i
o
n
commit
|
commitdiff
|
tree