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Fix segfault in gmx genrestr.
2020-07-03
Kevin
B
oyd
Fix seg
f
ault in gmx genrest
r
.
commit
|
commitdiff
|
tree
2020-05-23
Kevin
B
o
y
d
Fix small typo in gmx 2020 rel
e
ase notes
commit
|
commitdiff
|
tree
2020-04-08
Kevin Boyd
Fix
l
ine o
v
errun in log f
i
le
commit
|
commitdiff
|
tree
2019-09-19
Kevin Boy
d
R
emove no
t
e about cut
o
ff-scheme
from
md
r
un d
o
c
s
commit
|
commitdiff
|
tree
2019-09-16
Kevin B
o
yd
Remove grou
p
s
cheme from
d
epre
c
a
t
ed release notes
commit
|
commitdiff
|
tree
2019-07-25
Kevin B
o
y
d
Add
t
ra
n
spose o
p
e
r
ation
to Ma
t
rix3x3
commit
|
commitdiff
|
tree
2019-07-23
Kevin Boyd
Modernize
syntax of e
n
ab
l
e_if
a
nd traits to
use _t
.
.
.
commit
|
commitdiff
|
tree
2019-07-11
Kevi
n
Boyd
Use c
o
nst
views in matrix
dete
r
m
i
nant
c
a
lculation
commit
|
commitdiff
|
tree
2019-07-11
K
evin Bo
y
d
Add tr
a
ce functionali
t
y to 3x
3
matrices
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boyd
Clean
u
p gmx sol
v
ate
commit
|
commitdiff
|
tree
2019-07-10
Kevi
n
Bo
y
d
Add implicit c
o
nver
s
ion of md
s
pan-cont
a
ining t
y
pes
.
.
.
commit
|
commitdiff
|
tree
2019-07-05
Kevin Boyd
Change erro
r
message when attempting
to offload to
.
.
.
commit
|
commitdiff
|
tree
2019-07-03
K
evin Boyd
U
pdates to mat
h
/vec
.
h
commit
|
commitdiff
|
tree
2019-07-03
K
evin Boyd
Move
more t
o
ols
out of gmxa
n
a
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
Add
m
d
spa
n
basic
elementwise
m
a
th
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
Add func
t
ion for cal
c
ulating 3x3 matri
x
det
e
rmi
n
a
nt
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boy
d
Remove references to ecutsGROUP
commit
|
commitdiff
|
tree
2019-06-30
K
evi
n
Boyd
R
emove gro
u
p scheme ch
e
cks
f
rom runner
commit
|
commitdiff
|
tree
2019-06-27
Kevi
n
Boyd
Use random water remov
a
l in gmx solvate
commit
|
commitdiff
|
tree
2019-02-09
Kevin Boyd
Use
m
o
r
e vector in selection
i
ndex
groups structs
commit
|
commitdiff
|
tree
2019-01-21
Kevin Boyd
Con
v
ert gmx_update_t t
o
C++
commit
|
commitdiff
|
tree
2019-01-18
Kevi
n
Boyd
Ad
d
t
ests for gmx mindist
commit
|
commitdiff
|
tree
2019-01-18
Kevi
n
Boyd
Move non
-
analysis to
o
l
s
f
rom
gmx
a
na
t
o
g
mxprepr
o
c
ess
commit
|
commitdiff
|
tree
2019-01-15
Kevin Bo
y
d
F
i
x tiny
l
eak in pleasecite
.
cpp
commit
|
commitdiff
|
tree
2019-01-14
K
e
v
in Boyd
Partial co
n
version of gmx msd to
std:
:
vector
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boyd
Fi
x
small leak in
constrain
t
s
commit
|
commitdiff
|
tree
2019-01-13
Kev
i
n Boyd
Add grompp check for usage of
"define
"
field in mdp
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
Cle
a
n
u
p thread teardown
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boy
d
Clean up PME load balancing struct
commit
|
commitdiff
|
tree
2019-01-07
Kevin Boyd
Clean up eki
n
d struct
commit
|
commitdiff
|
tree
2019-01-06
Kevin Boyd
C
o
nve
r
t
t
_vcm to C++, plu
g
gi
n
g a me
m
ory leak
commit
|
commitdiff
|
tree
2019-01-02
Kevin Boyd
F
ree topology in non-
D
D simul
a
tions
commit
|
commitdiff
|
tree
2018-12-31
K
e
v
in Boyd
On
l
y report intra-sim communication with multipl
e
ranks
commit
|
commitdiff
|
tree
2018-12-31
K
evin Boyd
F
r
e
e more memory in constraints c
l
eanup
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boyd
Change t_extmass pointer
s
to std::vect
o
r
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boyd
Con
v
ert
gmx_stochd_t to C++
commit
|
commitdiff
|
tree
2018-12-27
Kevin B
o
yd
Use std::vector for
t
r
o
tter_seq
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Make all thread-m
p
i threads release cr st
r
uc
t
ure
commit
|
commitdiff
|
tree
2018-12-27
K
e
vi
n
Boyd
Remove unused functi
o
n d
e
cl
a
ration
s
in update
.
h
commit
|
commitdiff
|
tree
2018-12-26
Kevi
n
B
o
yd
Fix small le
a
ks in do_md cleanup
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boy
d
Fr
e
e glo
b
al_stat at end of do_md
commit
|
commitdiff
|
tree
2018-12-21
K
evin Boyd
Call w
a
llcycle co
u
nter c
l
eanu
p
function
commit
|
commitdiff
|
tree
2018-12-21
K
evin
B
oyd
Fix leak i
n
legacym
d
runoptions
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Fix
s
m
all leak in forcerec
commit
|
commitdiff
|
tree
2018-12-17
K
e
vin Boyd
Fix
m
e
mory l
e
aks i
n
ns
c
leanup
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
Fix
m
emory l
e
ak at
e
nd
of d
o
_
m
d
commit
|
commitdiff
|
tree
2018-11-11
Kevin Boyd
Add test
i
n
g
utility for in-
p
lace modifica
t
ion of input
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Kev
i
n Boyd
Add cons
t
ructor for t_corr in gmx_msd
commit
|
commitdiff
|
tree
2018-09-27
Kevin
B
o
y
d
Re
d
uce preprocessor dependenc
y
in reso
u
rcedivision
.
c
pp
commit
|
commitdiff
|
tree
2018-09-17
Kevin Boy
d
Added basic
t
e
sts
f
o
r
g
mx msd
commit
|
commitdiff
|
tree
2018-09-03
Kev
i
n
Boy
d
C
o
rre
c
t info in
B
eren
d
sen
p
-coupl
i
ng md
p
option
commit
|
commitdiff
|
tree
2018-09-02
K
evin Boyd
Fixed bug reporting initi
a
l D
L
B state
commit
|
commitdiff
|
tree
2018-08-10
Kevin Bo
y
d
A
d
de
d
ph
y
sical
valida
t
ion document to the d
e
v manual
.
commit
|
commitdiff
|
tree
2018-08-06
Kevin Boyd
Fix
gmx solvate
top
o
logy updati
n
g
commit
|
commitdiff
|
tree
2018-08-04
Kevin Boyd
Support hw
l
oc 2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevi
n
Boyd
Rep
o
r
t u
p
to date hwlo
c
version
information
commit
|
commitdiff
|
tree
2018-07-29
Kevin Boy
d
Fixe
d
s
yntax
e
rror
i
n make_gromo
s
_rtp
.
p
y
commit
|
commitdiff
|
tree
2018-06-14
Kevin Boyd
Cha
n
ged documen
t
ation on c
o
mm
o
n errors du
r
ing
m
inimization
commit
|
commitdiff
|
tree
2018-06-06
K
evin Boyd
A
dde
d
to PME on GPU
i
nformation in mdrun perfor
m
ance
commit
|
commitdiff
|
tree
2018-06-01
Ke
v
in B
o
yd
Cosmetic fix
e
s to mdp documentation
commit
|
commitdiff
|
tree
2018-05-23
Kevin B
o
yd
Removed "XXX
n
on-
m
atching
a
tom name
s
" Martini statemen
t
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
Cosmetic documentati
o
n change
s
commit
|
commitdiff
|
tree
2018-05-22
Kevin
B
oyd
M
inor f
i
xes t
o
mdrun
p
erforma
n
ce documentat
i
on
commit
|
commitdiff
|
tree