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Modernize naming in GPU buffer ops kernels
2019-09-19
K
e
vin Boyd
R
e
move note about cutof
f
-scheme
from mdr
u
n
d
oc
s
commit
|
commitdiff
|
tree
2019-09-16
Kevi
n
Boyd
R
em
o
ve group schem
e
from deprecat
e
d
release
notes
commit
|
commitdiff
|
tree
2019-07-25
Kevi
n
Bo
y
d
Add
transpose oper
a
ti
o
n to Matrix3x3
commit
|
commitdiff
|
tree
2019-07-23
Kevin Boy
d
Mod
e
r
nize
syntax of enab
l
e_if
and traits
t
o use _t
.
.
.
commit
|
commitdiff
|
tree
2019-07-11
Kevin Bo
y
d
Use co
n
st
views in
m
atrix det
e
rmi
n
an
t
calcu
l
at
i
on
commit
|
commitdiff
|
tree
2019-07-11
Kev
i
n Boyd
A
d
d
t
race
f
un
c
tionali
t
y to 3x3 m
a
tri
c
es
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boy
d
Cle
a
n up gm
x
solvate
commit
|
commitdiff
|
tree
2019-07-10
Kevin Boyd
Add impl
i
ci
t
conve
r
s
ion of mdspan-co
n
t
a
ining
t
ypes
.
.
.
commit
|
commitdiff
|
tree
2019-07-05
Kevin Boyd
Chang
e
error mess
a
ge w
h
en attem
p
ting to
o
ff
l
oad to
.
.
.
commit
|
commitdiff
|
tree
2019-07-03
Kevin Boyd
Up
d
ate
s
to math/vec
.
h
commit
|
commitdiff
|
tree
2019-07-03
K
e
vin Boyd
Move more too
l
s out of g
m
xana
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
Add mdspan basi
c
e
l
ement
w
i
se math
commit
|
commitdiff
|
tree
2019-07-02
Kevin B
o
yd
Ad
d
funct
i
o
n
for calcula
t
ing 3x3 matrix
d
e
t
ermina
n
t
commit
|
commitdiff
|
tree
2019-07-02
Kevin
B
oyd
Remo
v
e r
e
ferences
to e
c
uts
G
ROUP
commit
|
commitdiff
|
tree
2019-06-30
K
e
vin
Boyd
R
emo
v
e gro
u
p scheme checks
fr
o
m runn
e
r
commit
|
commitdiff
|
tree
2019-06-27
Ke
v
in Boyd
Use ran
d
om water
r
emoval
i
n gmx
solvate
commit
|
commitdiff
|
tree
2019-02-09
Ke
v
in
B
oy
d
Use more vecto
r
in selection
in
d
ex
g
r
ou
p
s s
t
ructs
commit
|
commitdiff
|
tree
2019-01-21
K
ev
i
n
Boy
d
Con
v
e
rt
gmx
_
upd
a
te_t to C++
commit
|
commitdiff
|
tree
2019-01-18
Kevin Boyd
Add tests for
gmx mind
i
st
commit
|
commitdiff
|
tree
2019-01-18
K
e
vin B
o
y
d
Move non-analysis to
o
ls fr
o
m gmxan
a
t
o
gmxpr
e
p
roce
s
s
commit
|
commitdiff
|
tree
2019-01-15
K
e
vin B
o
yd
Fix tiny leak in pl
e
asecite
.
cpp
commit
|
commitdiff
|
tree
2019-01-14
K
e
vin Boy
d
Pa
r
tial
c
o
n
v
e
r
s
ion of gmx msd to std
:
:vect
o
r
commit
|
commitdiff
|
tree
2019-01-13
Kev
i
n Boyd
Fix small leak in constraints
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boyd
Add grompp check f
o
r u
s
age of "define
"
fi
e
ld in mdp
commit
|
commitdiff
|
tree
2019-01-09
Kevin Bo
y
d
Cle
a
n up
thread teardown
commit
|
commitdiff
|
tree
2019-01-09
K
evin
Boyd
Cle
a
n up PME load bala
n
cing st
r
u
c
t
commit
|
commitdiff
|
tree
2019-01-07
K
e
vin Boy
d
Clean up ekind struct
commit
|
commitdiff
|
tree
2019-01-06
Ke
v
in Boyd
C
o
n
v
ert t_vcm to C++, plug
g
ing a memor
y
le
a
k
commit
|
commitdiff
|
tree
2019-01-02
Kevin
B
oyd
Fre
e
topology i
n
n
on-DD simu
l
ations
commit
|
commitdiff
|
tree
2018-12-31
Kevi
n
B
o
y
d
O
nl
y
r
e
port intra
-
sim communication with multiple rank
s
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
F
r
e
e
more
m
em
o
ry in c
o
nstraints
c
leanup
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boy
d
Change
t
_extmass pointer
s
to std::vec
t
or
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boy
d
Convert g
m
x_stoch
d
_t to C++
commit
|
commitdiff
|
tree
2018-12-27
Kevin
Boyd
Us
e
std::vector fo
r
tro
t
ter_seq
commit
|
commitdiff
|
tree
2018-12-27
Kevin
Boyd
Make all
t
hread-
m
pi t
h
reads
r
elease cr struc
t
u
re
commit
|
commitdiff
|
tree
2018-12-27
Kevin
B
oyd
R
e
move unus
e
d funct
i
on declara
t
ions i
n
update
.
h
commit
|
commitdiff
|
tree
2018-12-26
K
evin Boyd
Fix sma
l
l
l
ea
k
s
i
n do_m
d
cleanup
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Free global_stat
at
end of do_md
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
C
all
wallcycle
c
o
u
n
ter cleanup function
commit
|
commitdiff
|
tree
2018-12-21
Ke
v
in Boyd
Fix
lea
k
in lega
c
ym
d
ru
n
options
commit
|
commitdiff
|
tree
2018-12-21
Kev
i
n
B
oyd
Fix small leak
i
n
fo
r
c
e
rec
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
Fix memory leaks i
n
ns cleanup
commit
|
commitdiff
|
tree
2018-12-17
Kevin
Boyd
Fix memory leak at end of do_md
commit
|
commitdiff
|
tree
2018-11-11
Ke
v
in Boyd
Add testing
u
ti
l
ity fo
r
i
n
-pla
c
e modificatio
n
of input
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Kevin B
o
yd
Add constructor fo
r
t_
c
orr in gmx_msd
commit
|
commitdiff
|
tree
2018-09-27
Kevin Boyd
Reduce preprocessor depende
n
c
y
i
n r
e
sourcedi
v
ision
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
Kev
i
n Boyd
A
d
d
e
d b
a
sic t
e
st
s
for gmx msd
commit
|
commitdiff
|
tree
2018-09-03
Kevin Boyd
Correct info in Be
r
endsen p-coup
l
ing
m
dp
option
commit
|
commitdiff
|
tree
2018-09-02
Kevin Boyd
F
i
x
e
d
bug reporting initia
l
DLB s
t
ate
commit
|
commitdiff
|
tree
2018-08-10
Kev
i
n Boyd
Ad
d
ed p
h
ys
i
cal validation document
t
o
t
he dev
manual
.
commit
|
commitdiff
|
tree
2018-08-06
K
ev
i
n Boyd
Fix gmx s
o
l
vate top
o
logy updating
commit
|
commitdiff
|
tree
2018-08-04
Kevin Boyd
Support hwloc 2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kev
i
n B
o
yd
Report
u
p to date
h
w
l
oc versi
o
n information
commit
|
commitdiff
|
tree
2018-07-29
Kevin
Bo
y
d
Fixed syntax error
in make_gromos_r
t
p
.
py
commit
|
commitdiff
|
tree
2018-06-14
K
e
v
in Bo
y
d
Chang
e
d documen
t
at
i
o
n
on comm
o
n e
r
rors during minimization
commit
|
commitdiff
|
tree
2018-06-06
Kevin Boyd
Added to P
M
E
on
G
P
U info
r
mation i
n
mdru
n
performan
c
e
commit
|
commitdiff
|
tree
2018-06-01
K
e
vin Boyd
Cosmetic fixes to mdp docum
e
ntation
commit
|
commitdiff
|
tree
2018-05-23
K
e
vin Boyd
Remove
d
"
X
XX non-matching atom names" Martini sta
t
ement
.
commit
|
commitdiff
|
tree
2018-05-22
K
evin Bo
y
d
C
o
smetic documentation changes
commit
|
commitdiff
|
tree
2018-05-22
Ke
v
i
n
B
oyd
Min
o
r
fixes to
mdru
n
pe
r
formance do
c
umentati
o
n
commit
|
commitdiff
|
tree