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Modernize FindHwloc.cmake
2019-07-03
Kevin Boyd
Updates to ma
t
h/ve
c
.
h
commit
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commitdiff
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tree
2019-07-03
Kevin Boyd
Move m
o
r
e tools
o
u
t
o
f gmxana
commit
|
commitdiff
|
tree
2019-07-02
Kevin
B
oy
d
Add mdspan bas
i
c
elementwi
s
e math
commit
|
commitdiff
|
tree
2019-07-02
K
e
v
in B
o
y
d
Add fun
c
tion for calculating 3
x
3
m
a
t
r
i
x d
e
t
erminant
commit
|
commitdiff
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tree
2019-07-02
Kevin
B
o
yd
Remo
v
e refere
n
ces to ecutsGROUP
commit
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commitdiff
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tree
2019-06-30
Kevin Boyd
Remov
e
gro
u
p sche
m
e checks from runner
commit
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commitdiff
|
tree
2019-06-27
K
e
vin
Boy
d
Use ra
n
d
o
m water remo
v
al in gmx sol
v
ate
commit
|
commitdiff
|
tree
2019-02-09
Kevin Boyd
Use mo
r
e vector i
n
sele
c
tion in
d
ex groups str
u
ct
s
commit
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commitdiff
|
tree
2019-01-21
K
evi
n
Boyd
Convert
gmx_upd
a
te_t to
C
+
+
commit
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commitdiff
|
tree
2019-01-18
Kev
i
n Boyd
Add te
s
ts
f
o
r gmx min
d
ist
commit
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commitdiff
|
tree
2019-01-18
Kev
i
n
Boyd
Move
non-analysis tool
s
fr
o
m gmxan
a
to gmxpreproce
s
s
commit
|
commitdiff
|
tree
2019-01-15
Kevin Boyd
Fix t
i
ny leak i
n
pleasecite
.
c
p
p
commit
|
commitdiff
|
tree
2019-01-14
Kevin Boy
d
Part
i
al c
o
nversion of gmx msd to std::
v
ec
t
or
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boyd
Fix s
m
all
l
eak
i
n
constraints
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boyd
Add grompp check fo
r
u
sage o
f
"def
i
ne" fie
l
d in mdp
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
C
le
a
n up thre
a
d teardown
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
Clean u
p
PME l
o
a
d
balanc
i
ng struct
commit
|
commitdiff
|
tree
2019-01-07
Kevin
B
oyd
C
lean up ekind struct
commit
|
commitdiff
|
tree
2019-01-06
Ke
v
in B
o
yd
C
o
nvert t_v
c
m t
o
C++,
plu
g
g
i
n
g a memory l
e
ak
commit
|
commitdiff
|
tree
2019-01-02
Kevin Boyd
Fr
e
e
t
o
pology in non-DD
s
imu
l
at
i
ons
commit
|
commitdiff
|
tree
2018-12-31
Kevin
Boyd
On
l
y
report
intra-sim com
m
unic
a
ti
o
n wit
h
multiple rank
s
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Free mor
e
memory in constraints c
l
eanup
commit
|
commitdiff
|
tree
2018-12-28
K
e
v
in
B
oyd
Chan
g
e
t_extmass
p
o
i
n
ter
s
to std::vec
t
o
r
commit
|
commitdiff
|
tree
2018-12-28
Ke
v
in Boyd
Conv
e
rt g
m
x_stochd_t to C++
commit
|
commitdiff
|
tree
2018-12-27
K
e
vin B
o
yd
Use std::vector for trott
e
r_seq
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Make all thread-mpi threads releas
e
cr structu
r
e
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Remove un
u
sed funct
i
on declara
t
ions
in
u
pdate
.
h
commit
|
commitdiff
|
tree
2018-12-26
Kevin Boyd
Fix
s
mall leaks in do
_
md c
l
eanup
commit
|
commitdiff
|
tree
2018-12-21
Kevi
n
Boyd
F
r
ee
g
loba
l
_sta
t
at en
d
of do
_
md
commit
|
commitdiff
|
tree
2018-12-21
K
e
vin Bo
y
d
Call wallcycle
count
e
r cleanup functio
n
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Fix leak
in legacymdrunoptions
commit
|
commitdiff
|
tree
2018-12-21
Kev
i
n Boyd
Fix smal
l
leak
i
n f
o
rcer
e
c
commit
|
commitdiff
|
tree
2018-12-17
K
evin Bo
y
d
F
ix m
e
mory leaks in ns
cle
a
nup
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
Fix memory leak a
t
e
n
d of
do_
m
d
commit
|
commitdiff
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tree
2018-11-11
Kevin
B
oyd
Add testi
n
g
u
tility for in-place modific
a
tio
n
of input
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Kevin B
o
yd
Add constructor for t_corr
i
n gmx
_
m
sd
commit
|
commitdiff
|
tree
2018-09-27
Kev
i
n
B
oyd
Reduce
p
r
epro
c
essor dependency in resourcedivi
s
ion
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
Kevin Boy
d
Ad
d
ed basic tests for gm
x
msd
commit
|
commitdiff
|
tree
2018-09-03
Kevin Boyd
Correct inf
o
in B
e
r
endsen p-
c
oupling mdp o
p
tion
commit
|
commitdiff
|
tree
2018-09-02
Kevin Boyd
F
i
xed bug r
e
port
i
ng init
i
al
DLB s
t
a
t
e
commit
|
commitdiff
|
tree
2018-08-10
Kevin Boyd
Added
p
hysical val
i
da
t
ion
d
ocument to the
d
ev manual
.
commit
|
commitdiff
|
tree
2018-08-06
Kev
i
n Bo
y
d
Fix g
m
x solvate topology upda
t
ing
commit
|
commitdiff
|
tree
2018-08-04
Kevin Boyd
Support hwloc 2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevin Boyd
Report up
to
d
ate hwl
o
c version in
f
ormatio
n
commit
|
commitdiff
|
tree
2018-07-29
K
evin B
o
y
d
Fixed syntax e
r
ror in make_gromos_rtp
.
p
y
commit
|
commitdiff
|
tree
2018-06-14
K
evin Boyd
Changed do
c
u
m
ent
a
tio
n
on common errors during minimization
commit
|
commitdiff
|
tree
2018-06-06
Kevin Boyd
Added
to PME
o
n
G
P
U inf
o
rmatio
n
in mdru
n
performanc
e
commit
|
commitdiff
|
tree
2018-06-01
Kevin Bo
y
d
Cosmetic fixes to mdp docume
n
ta
t
ion
commit
|
commitdiff
|
tree
2018-05-23
K
e
v
in Boyd
R
e
mo
v
ed "XXX non-matchin
g
atom
n
a
m
e
s" Ma
r
tini stateme
n
t
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
Cos
m
etic documenta
t
ion ch
a
nges
commit
|
commitdiff
|
tree
2018-05-22
Kevin
B
o
y
d
Minor fi
x
es to md
r
un performance documenta
t
ion
commit
|
commitdiff
|
tree