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Use GPU halo exchange only when compatible DD is available
2019-09-19
Kevin Boyd
Remove note about
c
ut
o
f
f
-scheme f
r
om mdrun doc
s
commit
|
commitdiff
|
tree
2019-09-16
Kevin Boyd
Remove group scheme from deprecated release notes
commit
|
commitdiff
|
tree
2019-07-25
Kevi
n
Bo
y
d
Add tran
s
pose
o
pera
t
ion to Ma
t
r
ix3x3
commit
|
commitdiff
|
tree
2019-07-23
Kev
i
n Boyd
Modernize
sy
n
tax of enable_if and traits to
u
s
e
_t
.
.
.
commit
|
commitdiff
|
tree
2019-07-11
Kevi
n
Boyd
U
se const views in matrix determinant calculation
commit
|
commitdiff
|
tree
2019-07-11
Kevin
Boyd
Add trace
f
u
n
ctionality to 3x3 m
a
trices
commit
|
commitdiff
|
tree
2019-07-11
Ke
v
in B
o
yd
Clea
n
up gmx
so
l
va
t
e
commit
|
commitdiff
|
tree
2019-07-10
Kevin Boyd
Ad
d
i
m
plicit conversion of mdspan-containing t
y
p
e
s
.
.
.
commit
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commitdiff
|
tree
2019-07-05
Kevin B
o
yd
C
hange err
o
r
message when attem
p
ting to
offloa
d
to
.
.
.
commit
|
commitdiff
|
tree
2019-07-03
Kevin Boyd
U
pdates
t
o
math/v
e
c
.
h
commit
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commitdiff
|
tree
2019-07-03
Kevin Boy
d
Move m
o
r
e tools out
o
f
g
mxana
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
Add mdspan basic elementwise math
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
Add fu
n
ction for calculatin
g
3x3
m
atrix determ
i
nant
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
Remove
r
eferences to ecutsGR
O
UP
commit
|
commitdiff
|
tree
2019-06-30
Kevin Boyd
Remove group
sch
e
me
checks f
r
om runne
r
commit
|
commitdiff
|
tree
2019-06-27
Kevi
n
Boyd
U
s
e random water removal in
g
mx solv
a
te
commit
|
commitdiff
|
tree
2019-02-09
K
e
vin Boyd
Use more vec
t
or in selection
i
n
dex groups structs
commit
|
commitdiff
|
tree
2019-01-21
Kevin Boyd
Convert gmx_u
p
date_t to C++
commit
|
commitdiff
|
tree
2019-01-18
Kev
i
n Boyd
Add tests for gmx mindist
commit
|
commitdiff
|
tree
2019-01-18
Kevin Boyd
Mov
e
non-ana
l
ysis
t
ool
s
from g
m
xa
n
a to gmxpreproces
s
commit
|
commitdiff
|
tree
2019-01-15
Kevin B
o
yd
Fix
t
iny l
e
ak in plea
s
ecite
.
cpp
commit
|
commitdiff
|
tree
2019-01-14
K
evin
B
oyd
Parti
a
l c
o
nversion of gm
x
msd to std::vec
t
or
commit
|
commitdiff
|
tree
2019-01-13
Kevin
Boyd
Fi
x
s
mal
l
lea
k
in cons
t
raints
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boyd
Add grompp check for u
s
age of "def
i
ne" field in mdp
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
C
l
e
a
n up thre
a
d t
e
ardown
commit
|
commitdiff
|
tree
2019-01-09
Kevi
n
Boyd
Clean
u
p PME load balancing struct
commit
|
commitdiff
|
tree
2019-01-07
Kevin Boyd
C
l
e
a
n
up eki
n
d struct
commit
|
commitdiff
|
tree
2019-01-06
Kevin Boyd
Con
v
ert t_vc
m
t
o
C
++,
plugging
a memo
r
y leak
commit
|
commitdiff
|
tree
2019-01-02
K
e
vi
n
Boyd
F
r
e
e topolo
g
y in non-DD sim
u
lations
commit
|
commitdiff
|
tree
2018-12-31
Kevi
n
Boyd
Only
repor
t
i
n
tra-sim
commun
i
c
ati
o
n with mult
i
ple ranks
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Free more memory in
con
s
traints cle
a
nup
commit
|
commitdiff
|
tree
2018-12-28
K
e
v
i
n Boyd
Cha
n
ge t_
e
xtmass pointers to
s
t
d
::vect
o
r
commit
|
commitdiff
|
tree
2018-12-28
Ke
v
in Boyd
Convert gmx_s
t
o
chd_t to C+
+
commit
|
commitdiff
|
tree
2018-12-27
K
e
vin Boyd
Use
s
td::ve
c
tor for trotter_seq
commit
|
commitdiff
|
tree
2018-12-27
K
e
vin B
o
yd
Make al
l
thread-mpi
t
hreads re
l
ea
s
e cr struc
t
ure
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Remo
v
e
u
nused
f
u
nc
t
ion de
c
larations in update
.
h
commit
|
commitdiff
|
tree
2018-12-26
Kev
i
n Boyd
Fix
small leaks
in
d
o
_
md cleanup
commit
|
commitdiff
|
tree
2018-12-21
Kevin
Boyd
Free g
l
obal_stat at
end o
f
do_md
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
C
all wallcyc
l
e coun
t
er c
l
eanup
f
unction
commit
|
commitdiff
|
tree
2018-12-21
Kev
i
n Boyd
Fix leak in leg
a
cymdru
n
opt
i
ons
commit
|
commitdiff
|
tree
2018-12-21
Kevin B
o
yd
Fix small leak in for
c
er
e
c
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
Fix memory l
e
aks in n
s
clea
n
up
commit
|
commitdiff
|
tree
2018-12-17
Kev
i
n Boyd
Fix memory
leak at e
n
d o
f
do_md
commit
|
commitdiff
|
tree
2018-11-11
Kevin Boyd
A
d
d
t
e
sti
n
g utility for
in-place
modifi
c
ation o
f
input
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Kevin Boyd
Add constructor for t
_
corr in gmx_m
s
d
commit
|
commitdiff
|
tree
2018-09-27
K
e
v
in Bo
y
d
Redu
c
e
p
rep
r
ocessor depe
n
de
n
cy in
r
e
s
ourcedivision
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
K
e
vin B
o
yd
Added basic tests for gmx msd
commit
|
commitdiff
|
tree
2018-09-03
Kevi
n
Boyd
Correct info in Berendsen p-couplin
g
mdp
option
commit
|
commitdiff
|
tree
2018-09-02
K
evin Boyd
Fixed bug r
e
porting
initial DL
B
stat
e
commit
|
commitdiff
|
tree
2018-08-10
K
e
vin
B
oyd
A
d
ded physical
v
a
li
d
a
t
ion
d
o
c
ume
n
t
to
t
he de
v
m
a
n
u
al
.
commit
|
commitdiff
|
tree
2018-08-06
Kevin B
o
yd
Fix g
m
x solvate topology
updati
n
g
commit
|
commitdiff
|
tree
2018-08-04
K
e
v
in Boyd
Sup
p
ort hwlo
c
2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
K
e
v
i
n
Boyd
Report up
to
date hwloc ve
r
si
o
n info
r
m
a
ti
o
n
commit
|
commitdiff
|
tree
2018-07-29
Kevin Boyd
Fi
x
ed syntax er
r
or i
n
make_g
r
omos_rtp
.
py
commit
|
commitdiff
|
tree
2018-06-14
Kevi
n
Boyd
Ch
a
nged documentation on comm
o
n
e
rrors during min
i
mi
z
ation
commit
|
commitdiff
|
tree
2018-06-06
Kevin B
o
yd
Added
to PME
o
n G
P
U info
r
mati
o
n in mdrun
p
erformance
commit
|
commitdiff
|
tree
2018-06-01
Kev
i
n Boyd
Cos
m
etic fixes to mdp docu
m
e
n
tation
commit
|
commitdiff
|
tree
2018-05-23
Kevin Boyd
Rem
o
ved "XXX n
o
n-m
a
tching atom na
m
es" Martini s
t
atement
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
C
o
smetic docume
n
tation change
s
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
M
i
nor
fixes
to mdrun
p
e
r
formance documentation
commit
|
commitdiff
|
tree