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Use more vector in selection index groups structs
2019-02-09
Kevin Boyd
U
s
e m
o
re
v
ector in selection in
d
ex grou
p
s str
u
ct
s
commit
|
commitdiff
|
tree
2019-01-21
Kevin
B
oyd
Convert gmx_u
p
d
a
t
e
_t to C++
commit
|
commitdiff
|
tree
2019-01-18
Kevin Bo
y
d
Ad
d
tests
f
or gmx
m
indist
commit
|
commitdiff
|
tree
2019-01-18
Kevin
Boyd
Mo
v
e non-analysis tools from gmxa
n
a
to
gmxpreprocess
commit
|
commitdiff
|
tree
2019-01-15
Kevin Boyd
F
i
x
tiny
l
eak in pleasecite
.
cp
p
commit
|
commitdiff
|
tree
2019-01-14
Kevin Boyd
Partial
c
onversion of gmx
m
sd to st
d
:
:
vector
commit
|
commitdiff
|
tree
2019-01-13
Kevin Bo
y
d
Fix small
leak in constraints
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boyd
Add grompp check for usage of "define" field i
n
mdp
commit
|
commitdiff
|
tree
2019-01-09
K
e
v
i
n
Boyd
C
lea
n
up thread teardown
commit
|
commitdiff
|
tree
2019-01-09
K
evin Boy
d
Clean up PME load
b
a
l
anci
n
g stru
c
t
commit
|
commitdiff
|
tree
2019-01-07
K
e
v
i
n
Boyd
Clean up e
k
ind stru
c
t
commit
|
commitdiff
|
tree
2019-01-06
Kevin Boyd
Convert t_vcm t
o
C++
,
pl
u
gging a
m
e
mory leak
commit
|
commitdiff
|
tree
2019-01-02
Kevin Boyd
F
r
ee to
p
olog
y
i
n
non-DD simulations
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Only
report i
n
tra-
s
im
c
o
m
m
un
i
cati
o
n with multiple ranks
commit
|
commitdiff
|
tree
2018-12-31
Ke
v
in Boyd
Free more
m
emory
i
n
constraints cl
e
anup
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boyd
Change t_extmass pointers to std::vector
commit
|
commitdiff
|
tree
2018-12-28
K
e
vin Boyd
Convert gmx_stochd_t to C++
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Use std
:
:vector fo
r
t
r
otter
_
se
q
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
M
a
ke all thread-mpi th
r
ead
s
release cr
structure
commit
|
commitdiff
|
tree
2018-12-27
Kevin Bo
y
d
Re
m
ove unused function declarat
i
on
s
in update
.
h
commit
|
commitdiff
|
tree
2018-12-26
Ke
v
in
B
oyd
Fix sma
l
l leaks
in do_m
d
cleanup
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Free g
l
oba
l
_st
a
t at en
d
of do_md
commit
|
commitdiff
|
tree
2018-12-21
K
evin Boyd
Call wall
c
ycle counte
r
cl
e
a
nup function
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Fix l
e
ak i
n
legacym
d
ru
n
o
ptio
n
s
commit
|
commitdiff
|
tree
2018-12-21
Kevin Bo
y
d
Fix s
m
all leak in for
c
erec
commit
|
commitdiff
|
tree
2018-12-17
K
e
v
in Boyd
Fix m
e
m
o
r
y leaks
i
n
ns cl
e
anup
commit
|
commitdiff
|
tree
2018-12-17
K
e
vin Boyd
Fix memory
l
eak at
end of do_md
commit
|
commitdiff
|
tree
2018-11-11
Kevin Boyd
Ad
d
testing u
t
i
lity fo
r
i
n
-plac
e
modific
a
tion of
i
n
put
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Kevin Boyd
Add
c
ons
t
r
ucto
r
for
t
_c
o
rr in gmx_msd
commit
|
commitdiff
|
tree
2018-09-27
Kevin Boyd
Reduce pr
e
processo
r
dependenc
y
in resourcedi
v
ision
.
c
p
p
commit
|
commitdiff
|
tree
2018-09-17
Kevin Boyd
Adde
d
basic tests for gmx msd
commit
|
commitdiff
|
tree
2018-09-03
Kevin
B
o
yd
Corr
e
c
t
info
in Be
r
end
s
en p-cou
p
ling mdp
option
commit
|
commitdiff
|
tree
2018-09-02
Kevi
n
Boyd
F
ix
e
d
bug repor
t
ing initial
DLB
s
tate
commit
|
commitdiff
|
tree
2018-08-10
Kevin
B
oyd
Added physical val
i
datio
n
d
ocumen
t
to the
dev
ma
n
ual
.
commit
|
commitdiff
|
tree
2018-08-06
Kevin
B
oyd
Fi
x
gmx solvate
t
opolog
y
upda
t
ing
commit
|
commitdiff
|
tree
2018-08-04
Kevin Boyd
Sup
p
ort hwloc 2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevin Boyd
Report u
p
to date hwloc version info
r
mation
commit
|
commitdiff
|
tree
2018-07-29
Kevin
B
o
yd
F
i
xe
d
synta
x
err
o
r i
n
ma
k
e_gromos_rt
p
.
py
commit
|
commitdiff
|
tree
2018-06-14
Kevin Boyd
Ch
a
nge
d
do
c
u
m
entation
on common
errors during
m
inimization
commit
|
commitdiff
|
tree
2018-06-06
Kevin Boyd
Adde
d
to PME
on GPU
info
r
mation
i
n mdrun per
f
orm
a
nce
commit
|
commitdiff
|
tree
2018-06-01
Kev
i
n Boyd
Cosmetic f
i
xes to
mdp doc
u
mentat
i
on
commit
|
commitdiff
|
tree
2018-05-23
Ke
v
in Boyd
Removed "XXX non-matching atom nam
e
s" Marti
n
i state
m
e
nt
.
commit
|
commitdiff
|
tree
2018-05-22
Ke
v
in Boyd
Cosmetic documentati
o
n changes
commit
|
commitdiff
|
tree
2018-05-22
Ke
v
in Boyd
Minor fi
x
es to mdrun p
e
rformance do
c
umentation
commit
|
commitdiff
|
tree