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Refactor SD update
2018-04-25
Mar
k
A
b
raham
R
efactor SD updat
e
commit
|
commitdiff
|
tree
2018-04-18
M
a
rk Abrah
a
m
Intr
o
d
u
ce gm
x
_u
s
ed_in
_
de
b
u
g
commit
|
commitdiff
|
tree
2018-04-17
Mark Abraham
Shift
per-step c
o
ntrol logic
t
o do_md
commit
|
commitdiff
|
tree
2018-04-17
Ma
r
k Ab
r
aham
B
r
e
a
k apar
t
u
p
date_constraints
commit
|
commitdiff
|
tree
2018-04-16
Mar
k
Abraham
Up
d
ated mdrun com
p
arison infrast
r
u
cture
commit
|
commitdiff
|
tree
2018-04-13
Mark
A
bra
h
am
Merge branch release-201
8
commit
|
commitdiff
|
tree
2018-04-13
M
ark Abraham
Clean
up
constraints code
commit
|
commitdiff
|
tree
2018-04-12
M
ark Ab
r
aha
m
R
emove use
o
f where(),
i
f D
E
BUG etc
.
commit
|
commitdiff
|
tree
2018-04-12
Mark Abraham
R
eo
r
ganize
e
nerg
y
eva
l
uation for EM
commit
|
commitdiff
|
tree
2018-04-05
M
ark
A
br
a
ham
Simplified handling of s
i
mulation runners
commit
|
commitdiff
|
tree
2018-04-05
Mark Abraham
Create gromacs
/
mdrun mod
u
le an
d
move code there
commit
|
commitdiff
|
tree
2018-04-04
Mark Abr
a
ham
Quiet
c
h
e
ckpoint read
i
ng
commit
|
commitdiff
|
tree
2018-04-03
Mark Ab
r
a
h
am
Remove
leftover
mention of t
w
i
n
-
range scheme
commit
|
commitdiff
|
tree
2018-04-03
Mark A
b
raha
m
Merge "Me
r
ge b
r
anch release-2018"
commit
|
commitdiff
|
tree
2018-03-28
Mark Abraham
Free
m
o
r
e
m
emory
in grompp and mdrun
commit
|
commitdiff
|
tree
2018-03-28
Mark Abraham
Merge branch
r
elease-2018
commit
|
commitdiff
|
tree
2018-03-27
Mark Abraha
m
Clarifie
d
mdp options relating to bonds
commit
|
commitdiff
|
tree
2018-03-27
Mark Abraham
More gcc-8 fixes for POWE
R
commit
|
commitdiff
|
tree
2018-03-22
M
a
rk A
b
raham
Up
d
at
e
d to p
r
epa
r
e for 2018
.
2
release
commit
|
commitdiff
|
tree
2018-03-21
Mark
A
braham
Ver
s
io
n
2018
.
1
commit
|
commitdiff
|
tree
2018-03-21
M
a
r
k Abraham
Merge
"Merge branch
rel
e
ase
-
2
016
into rele
a
se-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
M
a
rk Abraham
Update release notes for 2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark Abrah
a
m
Merge
b
ranch release-2
0
16 into r
e
lease-2018
commit
|
commitdiff
|
tree
2018-03-20
M
ark Abraham
Up
d
ate
use of gpu_id
i
n Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mar
k
Abraham
Update use
o
f gpu_id in J
e
nki
n
s
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
U
p
date
use of gpu_id
i
n Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Add he
l
per
f
unction to make a vector
f
ro
m
an ArrayR
e
f
commit
|
commitdiff
|
tree
2018-03-19
Mark Abr
a
ham
F
i
x VSX S
I
M
D
with g
c
c 8
commit
|
commitdiff
|
tree
2018-03-14
Mark Abraha
m
Make a
pe
r
sisten
t
physical node commun
i
ca
t
or
commit
|
commitdiff
|
tree
2018-03-13
Mark Abr
a
ham
A
d
d more cons
t
t
o
uses of t_c
o
mmrec
and t_inputrec
commit
|
commitdiff
|
tree
2018-03-13
M
ark
A
braham
Intro
d
uce co
n
strain_s
h
ake
commit
|
commitdiff
|
tree
2018-03-13
Mark
A
br
a
ham
Merge "Merge branch release-2
0
18
"
commit
|
commitdiff
|
tree
2018-03-12
Mark A
b
raham
Test gcc-6 and
c
uda-9
.
0
commit
|
commitdiff
|
tree
2018-03-06
M
a
rk
A
braham
Merge branch
release-2018
commit
|
commitdiff
|
tree
2018-03-06
Mark A
b
raham
F
i
xe
d
dv
d
lamb
d
a f
o
r SHAKE + FE
commit
|
commitdiff
|
tree
2018-02-28
Mark
Abraham
Moved and
r
emoved constraint co
d
e
commit
|
commitdiff
|
tree
2018-02-28
Mark Abraham
Reorg
a
nized
c
on
s
trai
n
t
code
commit
|
commitdiff
|
tree
2018-02-27
Mark Abraham
Fix GP
U
ut
i
ls test
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
P
e
rmit define
.
mdp field to assign val
u
es
commit
|
commitdiff
|
tree
2018-02-26
Mark Abr
a
ha
m
Organize
f
or re
c
ording 2016-era re
l
ease notes and add
.
.
.
commit
|
commitdiff
|
tree
2018-02-21
M
ark Abraham
Enhanced docs of pim
p
l
p
ointer helpe
r
commit
|
commitdiff
|
tree
2018-02-19
Ma
r
k Abraham
R
emov
e
cycle suppressio
n
commit
|
commitdiff
|
tree
2018-02-19
Mark Abraham
D
i
sa
l
l
o
we
d
change
o
f en
s
embl
e
for checkpoint restar
t
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Mer
g
e branch
r
eleas
e
-2016 i
n
to r
e
lease-
2
018
commit
|
commitdiff
|
tree
2018-02-16
Mark
Abraham
B
ump
e
d patc
h
v
e
rs
i
on for
n
ext rel
e
ase
commit
|
commitdiff
|
tree
2018-02-16
M
ark Abr
a
ham
Merge bran
c
h re
l
ease-2018 into master
commit
|
commitdiff
|
tree
2018-02-16
M
ark
Abraham
Version 2016
.
5
commit
|
commitdiff
|
tree
2018-02-15
Mar
k
Abraham
Use struct f
o
r
c
heckpoi
n
t
header contents
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Remo
v
e rea
d
_check
p
oint_state
commit
|
commitdiff
|
tree
2018-02-14
M
ark A
b
raham
Use s
t
d::vecto
r
for checkpoint outputfiles
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Merg
e
branch release-2016 i
n
to release-2018
commit
|
commitdiff
|
tree
2018-02-14
Mark A
b
r
a
ham
Fix b
u
g in
checkp
o
int error checkin
g
commit
|
commitdiff
|
tree
2018-02-14
Mark Ab
r
aham
Prepare release notes
for
2
018
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mark Abraham
U
s
e death tes
t
o
n
l
y
wh
e
n
supported
commit
|
commitdiff
|
tree
2018-02-13
M
a
r
k Ab
r
aham
Sep
a
rate multisim from commrec
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraham
Rem
o
ve
c
ommrec
f
rom hardware detection
commit
|
commitdiff
|
tree
2018-02-12
M
a
r
k Abraham
Analyse th
r
e
ads
on
n
ode before
setting affinities
commit
|
commitdiff
|
tree
2018-02-12
Mark A
b
raha
m
Fi
x
r
eading old for
c
e fi
e
ld fi
l
es
commit
|
commitdiff
|
tree
2018-02-09
Ma
r
k A
b
raham
Merge branch release
-
2018
commit
|
commitdiff
|
tree
2018-02-08
Mar
k
Abraham
Use more portabl
e
pyth
o
n s
h
ebangs
commit
|
commitdiff
|
tree
2018-02-08
Mark
Abraham
Merge "Mer
g
e bra
n
ch release-201
6
into
r
e
le
a
se-2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge branch release-2016
into release-
2
018
commit
|
commitdiff
|
tree
2018-02-08
Ma
r
k Ab
r
aham
Merge
"
M
e
rge branch 'rele
a
se
-
2018' into mast
e
r"
commit
|
commitdiff
|
tree
2018-02-06
Mar
k
Abraha
m
Prevent
log file energy a
v
er
a
ge printing dividing by
.
.
.
commit
|
commitdiff
|
tree
2018-02-06
Mark Abra
h
am
Use isfinite u
n
ambiguously
commit
|
commitdiff
|
tree
2018-01-30
Mark
Abr
a
h
a
m
Replace
m
a
cros for multi-s
i
m
commit
|
commitdiff
|
tree
2018-01-30
Mar
k
Abraham
Update GoogleTest to 1
.
8
.
0
commit
|
commitdiff
|
tree
2018-01-27
M
a
rk
Abraham
Remove
u
nused de
c
laration
commit
|
commitdiff
|
tree
2018-01-25
Mark Abraham
Remove unused f
i
elds o
f
t_c
o
mmrec
commit
|
commitdiff
|
tree
2018-01-25
Mark
A
braham
Red
u
ced includes of comm
o
n headers in headers
commit
|
commitdiff
|
tree
2018-01-25
Mark A
b
raham
Removed mdrun
-multi
commit
|
commitdiff
|
tree
2018-01-24
Ma
r
k
Abraham
Change multi-sim
tes
t
s to use -multidir
commit
|
commitdiff
|
tree
2018-01-24
Ma
r
k Abr
a
ham
Remove
gmx_in
l
ine
commit
|
commitdiff
|
tree
2018-01-24
Mark
A
braha
m
Teach include sorter to ignore cmake-test files
commit
|
commitdiff
|
tree
2018-01-24
M
a
rk Abraham
M
ove
Win
d
ow
s
icc config to
p
ost-s
u
b
mit
t
esting
commit
|
commitdiff
|
tree
2018-01-24
Mark Abr
a
ham
Replace gm
x
_b
o
ol with bool in bi
t
mask functions
commit
|
commitdiff
|
tree
2018-01-23
Mark A
b
raham
Rem
o
ve s
u
pport for
implicit
s
o
l
v
ation
commit
|
commitdiff
|
tree
2018-01-23
Mark Abra
h
am
Rem
o
v
e
topo
l
ogy
s
u
ppor
t
for imp
l
icit solvation
commit
|
commitdiff
|
tree
2018-01-23
Mark Abr
a
h
a
m
P
r
elimi
n
a
r
y cleanup
b
efore
r
emoving ifdef cp
l
usplus
commit
|
commitdiff
|
tree
2018-01-19
Ma
r
k A
b
raham
Merge "M
e
rge br
a
n
c
h 'release-2018' i
n
to m
a
ster"
commit
|
commitdiff
|
tree
2018-01-19
M
ark Ab
r
aham
Add dev-g
u
i
d
e
docs for automa
t
ic
update of
r
egressiontests
commit
|
commitdiff
|
tree
2018-01-19
Mark
Ab
r
aham
F
i
xes for
i
ssues
f
o
und b
y
clang 6
commit
|
commitdiff
|
tree
2018-01-18
Mark A
b
raham
Bump versi
o
n
numbers for 2019 d
e
velopme
n
t
commit
|
commitdiff
|
tree
2018-01-18
Mark Ab
r
aham
R
e
move support for Bl
u
eGene
commit
|
commitdiff
|
tree
2018-01-18
M
a
r
k
Ab
r
ah
a
m
Port thread-MPI to c
o
mpil
e
as
C
++
commit
|
commitdiff
|
tree
2018-01-16
Mar
k
Abrah
a
m
Merg
e
"Mer
g
e release-
2
018
into master"
commit
|
commitdiff
|
tree
2018-01-11
Mark
A
braham
Remove con
t
rib directory
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
B
u
mp
e
d
version
f
or
next patch release
commit
|
commitdiff
|
tree
2018-01-11
Mar
k
Abraham
Version 2018
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
A
n
nou
n
ce in
u
ser log files
that features are dep
r
e
cated
.
commit
|
commitdiff
|
tree
2018-01-10
Mark Abraham
F
i
x a
u
t
o
mated G
P
U ID assignmen
t
commit
|
commitdiff
|
tree
2018-01-10
Mark Abraham
Add release not
e
s
t
o source repo
commit
|
commitdiff
|
tree
2018-01-10
Mark
A
bra
h
am
H
a
ndle e
r
roneous c
o
mmand line args better
commit
|
commitdiff
|
tree
2018-01-09
M
ark
Abr
a
ham
Dea
c
tivate autosel
e
ct of PME on GPU
on separate rank
commit
|
commitdiff
|
tree
2018-01-09
Mark
A
braham
Clean up
u
ser guide for relea
s
e
commit
|
commitdiff
|
tree
2018-01-09
Mark Abra
h
am
Merge branch re
l
ease-2016 into re
l
ease-2018
commit
|
commitdiff
|
tree
2018-01-05
Mark Ab
r
a
h
am
Remove Fi
n
dCU
D
A fr
o
m source
t
arball
commit
|
commitdiff
|
tree
2018-01-04
M
a
rk
A
braham
Me
r
ge b
r
a
nch
r
elease-2018
commit
|
commitdiff
|
tree
2018-01-04
Mark A
b
ra
h
am
Add test config of GPU build on slave without GPU
commit
|
commitdiff
|
tree
2018-01-03
Mark Abraham
Add cool qu
o
t
e
commit
|
commitdiff
|
tree
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