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Restore use of CUDA 11.0 in CI
2020-07-29
Kevin Boyd
Fix
u
ndefined behavior fla
g
ged
b
y
UBSAN
commit
|
commitdiff
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tree
2020-07-08
Kevin B
o
yd
Use signed arith
m
etic in enu
m
e
ra
t
ion he
l
per
commit
|
commitdiff
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tree
2020-07-08
Kevin
B
o
yd
E
nforce unsigned type in flags
.
commit
|
commitdiff
|
tree
2020-07-07
K
evin Boyd
Fix uns
i
gned integer ov
e
rflow bug in splin
e
tables
commit
|
commitdiff
|
tree
2020-07-07
Kevin Boyd
Add
s
tr
i
cter AS
A
N c
h
ecks
commit
|
commitdiff
|
tree
2020-07-06
Kevin Boyd
Avoi
d
overflo
w
in
R
NG
commit
|
commitdiff
|
tree
2020-06-23
Kevin Boyd
[WIP
]
Run regression tests under ASAN
commit
|
commitdiff
|
tree
2020-06-08
Kevin Boyd
Rep
l
ac
e
nbnxn
_
buffer_f
l
ags_t with vector
commit
|
commitdiff
|
tree
2020-05-24
K
evin Boyd
Clean up
gro
m
pp
memory leaks in
r
o
t
atio
n
and pull structures
.
commit
|
commitdiff
|
tree
2020-04-08
Kevin
Boyd
Fix line overrun
i
n log fi
l
e
commit
|
commitdiff
|
tree
2019-09-19
Kevin
Boyd
Rem
o
v
e note abou
t
cutoff-schem
e
from mdrun docs
commit
|
commitdiff
|
tree
2019-09-16
Kevin B
o
yd
Remove group scheme from
d
eprecated
r
ele
a
s
e
notes
commit
|
commitdiff
|
tree
2019-07-25
Kevin Boyd
A
d
d
t
ranspose operatio
n
t
o
Mat
r
ix3x3
commit
|
commitdiff
|
tree
2019-07-23
K
e
vin Boy
d
Mo
d
e
rnize sy
n
t
a
x of
enable_
i
f and traits
t
o use _t
.
.
.
commit
|
commitdiff
|
tree
2019-07-11
Kev
i
n Boyd
Use const view
s
i
n matrix determina
n
t
c
alcu
l
ation
commit
|
commitdiff
|
tree
2019-07-11
Kevin
Boyd
Add tr
a
ce f
u
ncti
o
n
a
l
i
ty to
3x
3
matri
c
e
s
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boyd
Clean up gmx sol
v
ate
commit
|
commitdiff
|
tree
2019-07-10
Kevin Boyd
Add implicit c
o
nv
e
rs
i
on of mdspan-containing type
s
.
.
.
commit
|
commitdiff
|
tree
2019-07-05
Kevi
n
Boyd
Ch
a
nge error messag
e
w
h
e
n attempti
n
g
to offload to
.
.
.
commit
|
commitdiff
|
tree
2019-07-03
Kevin Boyd
Updates to math/
v
ec
.
h
commit
|
commitdiff
|
tree
2019-07-03
Kevin
B
oyd
Move mor
e
tool
s
out of gmxa
n
a
commit
|
commitdiff
|
tree
2019-07-02
Ke
v
in Boyd
A
d
d md
s
pan
b
asic elementwise math
commit
|
commitdiff
|
tree
2019-07-02
Kevin Bo
y
d
Add function for ca
l
culatin
g
3x3 matrix det
e
rminan
t
commit
|
commitdiff
|
tree
2019-07-02
Kevin
B
oyd
Remov
e
refer
e
nces
t
o ec
u
tsGROUP
commit
|
commitdiff
|
tree
2019-06-30
Kevin Boyd
Remove group scheme checks fro
m
r
u
nn
e
r
commit
|
commitdiff
|
tree
2019-06-27
K
e
v
in Bo
y
d
Use random water r
e
moval in gmx solvate
commit
|
commitdiff
|
tree
2019-02-09
K
evin
B
oy
d
Us
e
more vector in s
e
lection index g
r
oups struct
s
commit
|
commitdiff
|
tree
2019-01-21
Ke
v
in Boyd
Con
v
ert
g
mx_update_t to C++
commit
|
commitdiff
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tree
2019-01-18
K
evi
n
B
o
yd
Add tes
t
s
for
g
mx mind
i
st
commit
|
commitdiff
|
tree
2019-01-18
Kevin Bo
y
d
Move non-a
n
alysis tools from gmxan
a
to gm
x
prep
r
oces
s
commit
|
commitdiff
|
tree
2019-01-15
Kevin Boyd
Fix tiny
l
eak in pleasecite
.
cpp
commit
|
commitdiff
|
tree
2019-01-14
Kevin Boyd
Partial
c
onversion of g
m
x msd
t
o st
d
::vector
commit
|
commitdiff
|
tree
2019-01-13
K
evin Boyd
Fix small leak i
n
constraints
commit
|
commitdiff
|
tree
2019-01-13
K
e
v
i
n Boy
d
Add g
r
o
m
pp che
c
k for usag
e
of "define"
f
iel
d
in mdp
commit
|
commitdiff
|
tree
2019-01-09
K
evin Boyd
C
lean
u
p thread teardown
commit
|
commitdiff
|
tree
2019-01-09
Kevin
Bo
y
d
Clean up PME
l
oad balancing struct
commit
|
commitdiff
|
tree
2019-01-07
K
evin Boyd
Clean up
e
kind
s
t
ruct
commit
|
commitdiff
|
tree
2019-01-06
Kevi
n
B
oy
d
Co
n
vert t_vcm
t
o C++,
p
l
ugging a memo
r
y
leak
commit
|
commitdiff
|
tree
2019-01-02
Kevin Boyd
F
ree topolog
y
i
n
non
-
DD simulati
o
n
s
commit
|
commitdiff
|
tree
2018-12-31
Kevi
n
Boy
d
O
nl
y
report
i
ntra
-
sim c
o
mmunication
w
ith mu
l
ti
p
le ranks
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
F
ree mo
r
e
m
emory in c
o
nstraints
cl
e
anup
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boyd
Ch
a
nge
t_ext
m
ass po
i
n
ters to std::vector
commit
|
commitdiff
|
tree
2018-12-28
Kev
i
n
Boyd
C
onvert gmx_stochd
_
t to C++
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
U
s
e s
t
d::vector
for trotter_seq
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Ma
k
e all thread-mpi threads
release cr
s
t
ructu
r
e
commit
|
commitdiff
|
tree
2018-12-27
K
evin Boyd
Remove un
u
sed functi
o
n decl
a
rat
i
ons in
updat
e
.
h
commit
|
commitdiff
|
tree
2018-12-26
Kevin Boyd
Fix small leaks in do_m
d
cleanup
commit
|
commitdiff
|
tree
2018-12-21
K
e
vin Boyd
Free globa
l
_stat at
e
nd
o
f do_md
commit
|
commitdiff
|
tree
2018-12-21
Kevin
B
oyd
Call wallcycle co
u
nter cleanup f
u
nction
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Fix
leak in legacymdrunoptions
commit
|
commitdiff
|
tree
2018-12-21
Kev
i
n
B
oyd
Fix small leak in forc
e
rec
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
Fix memo
r
y l
e
aks i
n
ns
c
leanup
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
Fix
memory leak at end of do_
m
d
commit
|
commitdiff
|
tree
2018-11-11
Kevin B
o
yd
Add
t
esting uti
l
ity for i
n
-plac
e
modification o
f
input
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Ke
v
in B
o
yd
Add constructor for t_corr
i
n gmx_msd
commit
|
commitdiff
|
tree
2018-09-27
Kevi
n
B
o
yd
Reduce
preproces
s
or de
p
ende
n
cy in resou
r
cedivision
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
Kevin Boyd
Added ba
s
ic tests for
gmx msd
commit
|
commitdiff
|
tree
2018-09-03
Kevin B
o
yd
C
o
r
r
e
c
t
in
f
o i
n
Beren
d
sen p-cou
p
lin
g
mdp option
commit
|
commitdiff
|
tree
2018-09-02
Kevin
Boyd
Fixed bug reporti
n
g initial DLB state
commit
|
commitdiff
|
tree
2018-08-10
K
evin Boyd
Added
p
h
ysic
a
l
v
a
li
d
ation
d
o
cumen
t
to the dev m
a
n
ual
.
commit
|
commitdiff
|
tree
2018-08-06
Kevin
B
oy
d
F
ix gmx solvate topology updating
commit
|
commitdiff
|
tree
2018-08-04
Kevin Boyd
Support hwlo
c
2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevi
n
B
o
yd
Re
p
o
r
t up to da
t
e hwl
o
c
version
informatio
n
commit
|
commitdiff
|
tree
2018-07-29
Kev
i
n B
o
yd
Fixe
d
syntax error in make_gr
o
mos_rtp
.
py
commit
|
commitdiff
|
tree
2018-06-14
Kevin
Boy
d
Cha
n
g
e
d doc
u
me
n
tation o
n
c
om
m
on errors during minimiza
t
i
o
n
commit
|
commitdiff
|
tree
2018-06-06
Kevin Boy
d
Added to PME on GPU inform
a
tion in mdrun performance
commit
|
commitdiff
|
tree
2018-06-01
Ke
v
i
n
Boyd
Cosmet
i
c
fixes to mdp docume
n
tation
commit
|
commitdiff
|
tree
2018-05-23
K
e
vin Boy
d
R
e
mo
v
ed "XXX non-matching a
t
om na
m
es
"
M
a
rti
n
i
s
t
a
tement
.
commit
|
commitdiff
|
tree
2018-05-22
K
evin Boyd
Cos
m
et
i
c docu
m
entation chang
e
s
commit
|
commitdiff
|
tree
2018-05-22
Kevin Bo
y
d
Minor
f
ixes to m
d
r
un
p
e
r
f
ormance d
o
cume
n
tation
commit
|
commitdiff
|
tree