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Fix legacy topology memory error
2018-04-17
Mark Abra
h
am
Shift p
e
r-ste
p
cont
r
ol
l
ogic to
do_
m
d
commit
|
commitdiff
|
tree
2018-04-17
Mark Abraham
Bre
a
k apart upda
t
e
_
constraints
commit
|
commitdiff
|
tree
2018-04-16
Mark Ab
r
aham
Updated mdrun c
o
mparison infrastructure
commit
|
commitdiff
|
tree
2018-04-13
Mark Abr
a
ham
Me
r
ge branch r
e
lease-2018
commit
|
commitdiff
|
tree
2018-04-13
Mark Abraha
m
C
l
ean up
c
onstraints
c
ode
commit
|
commitdiff
|
tree
2018-04-12
Mark Abraham
Re
m
o
ve use of where(), if DEB
U
G etc
.
commit
|
commitdiff
|
tree
2018-04-12
Mark Abra
h
am
Reorganize energy eval
u
ation for EM
commit
|
commitdiff
|
tree
2018-04-05
M
a
rk
Ab
r
ah
a
m
Simplified handl
i
ng of
simulati
o
n ru
n
ners
commit
|
commitdiff
|
tree
2018-04-05
Mark Abrah
a
m
C
reate gromacs/mdrun module and move code t
h
ere
commit
|
commitdiff
|
tree
2018-04-04
Mar
k
Abr
a
ham
Qui
e
t c
h
eckpoint reading
commit
|
commitdiff
|
tree
2018-04-03
Mark Abraham
R
e
m
o
ve leftov
e
r ment
i
on
o
f twi
n
-
range scheme
commit
|
commitdiff
|
tree
2018-04-03
Mark
Abra
h
a
m
Me
r
ge "Merge
b
ra
n
ch release-2018"
commit
|
commitdiff
|
tree
2018-03-28
Mark
A
braham
F
ree
mo
r
e memory in
g
r
ompp and mdru
n
commit
|
commitdiff
|
tree
2018-03-28
Mark Abraham
Merge br
a
nch re
l
ease-2018
commit
|
commitdiff
|
tree
2018-03-27
Mark Abraham
Clar
i
fied md
p
o
ption
s
rel
a
t
i
n
g
to bonds
commit
|
commitdiff
|
tree
2018-03-27
Mark Abraham
Mor
e
gcc-8 fixes f
o
r POWER
commit
|
commitdiff
|
tree
2018-03-22
Mark
A
braham
Upd
a
t
e
d to
p
repare
f
o
r 2
0
18
.
2 rel
e
ase
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Version
2018
.
1
commit
|
commitdiff
|
tree
2018-03-21
M
a
rk Abraham
Merge "Merge bran
c
h release-2016 in
t
o
r
elease-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Update re
l
ease not
e
s for 2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Ma
r
k
A
b
r
a
h
am
Merg
e
branch r
e
lease-2016 into
r
e
leas
e
-2018
commit
|
commitdiff
|
tree
2018-03-20
Mark Abra
h
am
U
p
da
t
e
use
o
f
gpu
_
id
i
n
Je
n
kins
commit
|
commitdiff
|
tree
2018-03-20
Mark A
b
raham
Update
use of gpu_
i
d in
J
enkin
s
commit
|
commitdiff
|
tree
2018-03-20
Mar
k
Ab
r
aha
m
Update
use of gpu_
i
d in Je
n
k
i
ns
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
A
dd helper functio
n
t
o
mak
e
a vector from an ArrayRef
commit
|
commitdiff
|
tree
2018-03-19
Mark Abraham
Fix VSX SIM
D
with g
c
c 8
commit
|
commitdiff
|
tree
2018-03-14
Mark Abraham
Make
a
pe
r
s
i
st
e
nt
p
hy
s
ical no
d
e co
m
munic
a
to
r
commit
|
commitdiff
|
tree
2018-03-13
Mark
Abraham
Add more const to
uses of t_c
o
mmrec and t_i
n
putre
c
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraham
Introduce constrain_shak
e
commit
|
commitdiff
|
tree
2018-03-13
Ma
r
k Abr
a
ham
Merge "Merge branch release-2018"
commit
|
commitdiff
|
tree
2018-03-12
Mark Abraham
Test gcc-6 and cuda-9
.
0
commit
|
commitdiff
|
tree
2018-03-06
M
a
rk Abraham
Merge branch rele
a
se-2018
commit
|
commitdiff
|
tree
2018-03-06
Mark
Abraham
F
ixed dvd
l
ambda for SHAKE + FE
commit
|
commitdiff
|
tree
2018-02-28
M
ark Abraham
Moved a
n
d r
e
mo
v
ed constraint code
commit
|
commitdiff
|
tree
2018-02-28
Mark Abr
a
ham
Reorga
n
ized co
n
straint code
commit
|
commitdiff
|
tree
2018-02-27
Mark Abr
a
ham
Fix GPU utils
test
commit
|
commitdiff
|
tree
2018-02-26
M
a
rk Abraham
Pe
r
mit define
.
mdp fiel
d
t
o ass
i
gn values
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
Or
g
anize for reco
r
d
ing 2016-era
release notes a
n
d
add
.
.
.
commit
|
commitdiff
|
tree
2018-02-21
Ma
r
k Abraham
Enhanced
docs
o
f pimpl p
o
inter h
e
lper
commit
|
commitdiff
|
tree
2018-02-19
Ma
r
k Abraham
Remo
v
e
cycle
s
uppression
commit
|
commitdiff
|
tree
2018-02-19
Mark
Abraha
m
Disallowed c
h
ange of ens
e
mble for checkpoi
n
t restart
commit
|
commitdiff
|
tree
2018-02-16
Mar
k
A
braham
Me
r
ge bra
n
ch rel
e
a
s
e-2016 into release-2018
commit
|
commitdiff
|
tree
2018-02-16
Mark A
b
rah
a
m
Bumped patch ve
r
s
i
on fo
r
next release
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Me
r
ge branch
release-
2
018
i
nt
o
master
commit
|
commitdiff
|
tree
2018-02-16
M
a
rk Abraham
Version 2016
.
5
commit
|
commitdiff
|
tree
2018-02-15
Mark
Abraham
Us
e
struct for checkp
o
int header conten
t
s
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
R
e
move rea
d
_checkpoint_state
commit
|
commitdiff
|
tree
2018-02-14
M
ark Abraham
Use std
:
:vector for chec
k
poi
n
t
outpu
t
files
commit
|
commitdiff
|
tree
2018-02-14
Mark
A
bra
h
am
Merge br
a
nch re
l
ease-2016 into release-2018
commit
|
commitdiff
|
tree
2018-02-14
M
ark
Abraham
F
i
x bug in chec
k
point er
r
or checking
commit
|
commitdiff
|
tree
2018-02-14
Mark A
b
raham
Prepar
e
release
n
o
tes for 2018
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mark Abr
a
ham
Use death test only wh
e
n su
p
ported
commit
|
commitdiff
|
tree
2018-02-13
M
a
rk Abraham
S
e
parat
e
m
ult
i
si
m
fr
o
m c
o
mmrec
commit
|
commitdiff
|
tree
2018-02-12
Mark
A
b
r
aham
R
emove comm
r
ec fro
m
hardware detection
commit
|
commitdiff
|
tree
2018-02-12
Mark Ab
r
a
h
a
m
Analyse
threa
d
s on
node before setting
a
ffinit
i
es
commit
|
commitdiff
|
tree
2018-02-12
Mark Abra
h
am
F
ix reading old force field f
i
les
commit
|
commitdiff
|
tree
2018-02-09
Ma
r
k Abrah
a
m
Merge b
r
anch
r
elease
-
2
0
18
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Use more po
r
table python
s
hebangs
commit
|
commitdiff
|
tree
2018-02-08
M
ark Abraha
m
Merge "Merge branch relea
s
e-2016 into release-2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
M
ark A
b
raham
Merg
e
branch rele
a
se-2016 into release-2018
commit
|
commitdiff
|
tree
2018-02-08
Mar
k
Abraham
Merge "M
e
rge bra
n
ch '
r
elease-2
0
18' i
n
to mast
e
r"
commit
|
commitdiff
|
tree
2018-02-06
Mark Abraham
Prevent
l
og file
ene
r
gy ave
r
a
g
e
pri
n
ting dividi
n
g by
.
.
.
commit
|
commitdiff
|
tree
2018-02-06
Mark Ab
r
aham
Use is
f
i
nite
u
nambig
u
ousl
y
commit
|
commitdiff
|
tree
2018-01-30
Mark Abraham
Rep
l
a
c
e macros for multi-
s
im
commit
|
commitdiff
|
tree
2018-01-30
Mark Ab
r
a
h
am
Up
d
ate
G
oogle
T
est to 1
.
8
.
0
commit
|
commitdiff
|
tree
2018-01-27
Mark Abraha
m
R
emove unused declar
a
tion
commit
|
commitdiff
|
tree
2018-01-25
M
a
rk Abraham
R
emove
u
nused fields
of t_commr
e
c
commit
|
commitdiff
|
tree
2018-01-25
Mark Abraha
m
Reduced in
c
ludes of common
h
eade
r
s
i
n
headers
commit
|
commitdiff
|
tree
2018-01-25
Mark Abrah
a
m
Rem
o
ved mdrun -multi
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Ch
a
ng
e
mult
i
-s
i
m tests
t
o use -mul
t
idir
commit
|
commitdiff
|
tree
2018-01-24
M
a
rk Abraham
Remove gmx_inline
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Teac
h
include sorter to ignore
c
ma
k
e-tes
t
files
commit
|
commitdiff
|
tree
2018-01-24
Mark
A
b
r
aham
M
o
ve W
i
ndows icc config
t
o p
o
s
t-su
b
mit testing
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Replace gmx_bool with
b
ool
in bitma
s
k funct
i
ons
commit
|
commitdiff
|
tree
2018-01-23
Ma
r
k Abra
h
am
R
emove supp
o
rt for
i
mplicit solvat
i
on
commit
|
commitdiff
|
tree
2018-01-23
Mark A
b
raham
R
e
move
t
o
p
olog
y
support
f
or implicit sol
v
ation
commit
|
commitdiff
|
tree
2018-01-23
M
a
rk
A
braham
Pre
l
iminary
c
l
ea
n
u
p
b
ef
o
re removing ifdef cplusplus
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
Merge "Merge branch 'r
e
lea
s
e-2
0
18' into m
a
st
e
r"
commit
|
commitdiff
|
tree
2018-01-19
Mark Abr
a
ham
Add dev-gui
d
e
d
o
cs for automatic
upd
a
t
e
of
r
e
g
ressi
o
nt
e
sts
commit
|
commitdiff
|
tree
2018-01-19
Mark Abra
h
am
F
i
xes for
issues found
by c
l
an
g
6
commit
|
commitdiff
|
tree
2018-01-18
Mark
A
braham
Bump vers
i
on numbers f
o
r 2019 development
commit
|
commitdiff
|
tree
2018-01-18
Mark Ab
r
aham
Remove
su
p
port fo
r
BlueGe
n
e
commit
|
commitdiff
|
tree
2018-01-18
M
a
rk Abraham
Port thr
e
ad-MPI to compil
e
as C++
commit
|
commitdiff
|
tree
2018-01-16
M
a
rk
Abraham
Merge "Mer
g
e re
l
ease-2018 into
m
a
ster"
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
Remove con
t
rib directory
commit
|
commitdiff
|
tree
2018-01-11
Mark
Abraha
m
Bump
e
d version for next patch release
commit
|
commitdiff
|
tree
2018-01-11
M
a
rk Abraham
V
ersion 2018
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
Announce in
user log f
i
les
that fea
t
u
r
es are depr
e
c
a
t
ed
.
commit
|
commitdiff
|
tree
2018-01-10
Mar
k
A
braham
Fix automated
GPU ID assign
m
ent
commit
|
commitdiff
|
tree
2018-01-10
Mark Abra
h
a
m
Add
r
eleas
e
notes
t
o source repo
commit
|
commitdiff
|
tree
2018-01-10
Mark Abra
h
am
Handle er
r
oneous command line args better
commit
|
commitdiff
|
tree
2018-01-09
Mark
Ab
r
aha
m
D
eactivate autoselect of PME on
G
PU o
n
s
e
para
t
e
r
ank
commit
|
commitdiff
|
tree
2018-01-09
M
a
rk
A
b
raham
Cl
e
a
n
up
user
guide
for r
e
leas
e
commit
|
commitdiff
|
tree
2018-01-09
M
a
rk Abr
a
h
am
Mer
g
e bran
c
h release-2016 into release-
2
018
commit
|
commitdiff
|
tree
2018-01-05
Mark
A
braha
m
Remove Fi
n
d
C
UD
A
f
r
o
m
s
ource tarball
commit
|
commitdiff
|
tree
2018-01-04
Ma
r
k A
b
raham
Merge branch r
e
lea
s
e
-2018
commit
|
commitdiff
|
tree
2018-01-04
M
a
rk Abra
h
am
A
d
d
t
est config of GPU build
on slave without GPU
commit
|
commitdiff
|
tree
2018-01-03
Mark Abraha
m
A
d
d cool qu
o
te
commit
|
commitdiff
|
tree
2018-01-03
Mark Ab
r
a
ham
Fix dupli
c
ate warn
i
ng
commit
|
commitdiff
|
tree
2018-01-02
Mark Abra
h
a
m
F
i
x
membed by calling the
proper m
t
op fin
a
lization
.
.
.
commit
|
commitdiff
|
tree
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