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Fixed bug in orires code that was checking too strict.
2019-09-19
Kevin Boyd
Remov
e
n
o
te about
cutof
f
-scheme from mdrun docs
commit
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commitdiff
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tree
2019-09-16
Kevi
n
B
o
yd
Re
m
ove
g
roup
scheme from depreca
t
ed re
l
ease
notes
commit
|
commitdiff
|
tree
2019-07-25
Kevin Boyd
Add transpose
operati
o
n to M
a
trix3x3
commit
|
commitdiff
|
tree
2019-07-23
Kevin Boyd
Modernize
s
yntax of en
a
ble_
i
f and traits to use _t
.
.
.
commit
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commitdiff
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tree
2019-07-11
K
e
vin Boyd
U
s
e
c
on
s
t
views in m
a
tr
i
x determinant cal
c
ulati
o
n
commit
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commitdiff
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tree
2019-07-11
Kevin Boyd
A
dd trace fu
n
cti
o
nality
t
o 3x3 mat
r
i
c
e
s
commit
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commitdiff
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tree
2019-07-11
Kevin Boyd
C
lean up gmx solvate
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commitdiff
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tree
2019-07-10
Kevin Boyd
A
d
d implicit conversion o
f
mdspa
n
-containin
g
types
.
.
.
commit
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commitdiff
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tree
2019-07-05
Kevi
n
Boyd
Change error message when at
t
emptin
g
to offload to
.
.
.
commit
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commitdiff
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tree
2019-07-03
Kevin Boyd
U
pda
t
es
t
o math/vec
.
h
commit
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commitdiff
|
tree
2019-07-03
Ke
v
i
n
Boyd
Mo
v
e
m
o
r
e tools
out of gmxan
a
commit
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commitdiff
|
tree
2019-07-02
Kevin Boyd
Add mdspan basic elementwise
m
a
t
h
commit
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commitdiff
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tree
2019-07-02
Ke
v
i
n
Bo
y
d
Add
f
unction for calcu
l
ating 3x3 matr
i
x determ
i
nan
t
commit
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commitdiff
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tree
2019-07-02
Kev
i
n B
o
yd
Remove r
e
ferences to
e
cutsGROUP
commit
|
commitdiff
|
tree
2019-06-30
Kevin Bo
y
d
R
emove group
s
che
m
e chec
k
s from runner
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commitdiff
|
tree
2019-06-27
Kevin Boyd
Use random water removal in gmx
s
olva
t
e
commit
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commitdiff
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tree
2019-02-09
Kevin
B
oyd
Use more vec
t
o
r
in selection
i
ndex gr
o
ups
s
tru
c
ts
commit
|
commitdiff
|
tree
2019-01-21
Ke
v
in Boy
d
C
o
nvert gmx_update_t to C++
commit
|
commitdiff
|
tree
2019-01-18
Kevin Boy
d
Add test
s
for gmx mind
i
st
commit
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commitdiff
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tree
2019-01-18
Kevin Boyd
Move non-a
n
alysis tools from gmxa
n
a to gmxpr
e
pr
o
ce
s
s
commit
|
commitdiff
|
tree
2019-01-15
K
e
v
in Boyd
F
i
x
tiny leak in pleasecite
.
cpp
commit
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commitdiff
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tree
2019-01-14
Kevin Boy
d
Partial conversion of gmx msd to std::vector
commit
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commitdiff
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tree
2019-01-13
Kevin
B
oyd
Fix
smal
l
l
e
a
k
i
n
c
o
ns
t
r
a
in
t
s
commit
|
commitdiff
|
tree
2019-01-13
Kevi
n
Boyd
Add grompp che
c
k
f
or usage of "def
i
ne" field in mdp
commit
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commitdiff
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tree
2019-01-09
Kevin B
o
yd
C
l
ea
n
up thread tear
d
own
commit
|
commitdiff
|
tree
2019-01-09
K
e
vin B
o
yd
Clean up PME
load
balan
c
in
g
s
t
ruct
commit
|
commitdiff
|
tree
2019-01-07
Ke
v
in B
o
yd
C
l
e
an up
e
kind
struct
commit
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commitdiff
|
tree
2019-01-06
Kevin Boyd
Convert
t
_vcm to C++, pluggi
n
g a m
e
mory
l
eak
commit
|
commitdiff
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tree
2019-01-02
Kevin B
o
yd
Free topol
o
gy in non-DD simulatio
n
s
commit
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commitdiff
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tree
2018-12-31
K
e
v
i
n Boy
d
Only report
i
ntra-sim co
m
munication
with multiple ranks
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commitdiff
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tree
2018-12-31
K
e
v
i
n Boyd
Free more memor
y
in
constra
i
n
t
s cleanup
commit
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commitdiff
|
tree
2018-12-28
Kev
i
n Boyd
Cha
n
ge t_ext
m
a
ss pointers to st
d
::vector
commit
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commitdiff
|
tree
2018-12-28
K
evin Boyd
Convert
g
m
x
_
stochd_t to C++
commit
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commitdiff
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tree
2018-12-27
Kevin Boyd
Use std:
:
v
e
c
tor fo
r
trott
e
r_seq
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commitdiff
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tree
2018-12-27
Kev
i
n Boyd
M
a
ke all thread-mpi t
h
rea
d
s release cr stru
c
ture
commit
|
commitdiff
|
tree
2018-12-27
Kevin Bo
y
d
Remove unus
e
d function
decl
a
rations
i
n upd
a
t
e
.
h
commit
|
commitdiff
|
tree
2018-12-26
Kevin Boyd
Fix
small le
a
ks i
n
do_
m
d cleanup
commit
|
commitdiff
|
tree
2018-12-21
Kevi
n
Boyd
F
r
ee
gl
o
bal_stat at e
n
d
o
f
do_md
commit
|
commitdiff
|
tree
2018-12-21
K
e
vin
Boyd
Call wallcy
c
l
e
co
u
nter cl
e
a
nup function
commit
|
commitdiff
|
tree
2018-12-21
K
e
v
i
n Boyd
Fix leak in legacym
d
runopti
o
ns
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boy
d
F
i
x small leak
i
n forcer
e
c
commit
|
commitdiff
|
tree
2018-12-17
K
evin Boyd
Fix memory le
a
ks in
n
s cleanup
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
Fi
x
memory le
a
k at end
of do_md
commit
|
commitdiff
|
tree
2018-11-11
Kevin Boyd
Add testing utility for in
-
pla
c
e modifi
c
ation of input
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
K
e
vin
B
oyd
Add constructor fo
r
t_corr in gmx_msd
commit
|
commitdiff
|
tree
2018-09-27
K
evin
B
oyd
Re
d
uce preprocessor
d
ependency in r
e
sourcedivisio
n
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
Kevin Boy
d
Added basic tests for g
m
x msd
commit
|
commitdiff
|
tree
2018-09-03
K
e
v
in Boyd
C
o
r
rect in
f
o in Berendsen p-coupling mdp
option
commit
|
commitdiff
|
tree
2018-09-02
K
evin
B
oy
d
Fixed bug reporting
i
nitial
D
LB state
commit
|
commitdiff
|
tree
2018-08-10
Kevin Boyd
A
dd
e
d physical validation
d
ocument
t
o
t
h
e dev
m
a
nual
.
commit
|
commitdiff
|
tree
2018-08-06
Kevin Boyd
Fix gmx sol
v
ate topo
l
ogy updating
commit
|
commitdiff
|
tree
2018-08-04
Kevin
Boyd
Support h
w
loc 2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kev
i
n Boyd
Report up to
date hwloc version information
commit
|
commitdiff
|
tree
2018-07-29
Kevin B
o
yd
Fixed
s
yntax
error in make_gr
o
mos_rtp
.
py
commit
|
commitdiff
|
tree
2018-06-14
K
e
v
i
n B
o
yd
Chang
e
d document
a
tion on com
m
on er
r
ors
d
ur
i
ng minimi
z
ation
commit
|
commitdiff
|
tree
2018-06-06
Kevin
B
oyd
Added to PME on GP
U
informat
i
on in mdrun p
e
rform
a
nce
commit
|
commitdiff
|
tree
2018-06-01
Kevin Boyd
Co
s
metic fixes t
o
mdp
docu
m
entation
commit
|
commitdiff
|
tree
2018-05-23
Kevi
n
Boy
d
Removed "XXX non-matching atom names" Martini st
a
tem
e
nt
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
Cosmetic
d
o
c
umen
t
ation
changes
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
Minor
fixes to
m
d
ru
n
p
e
r
f
ormance document
a
tion
commit
|
commitdiff
|
tree