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Add helper function to make a vector from an ArrayRef
2018-03-20
Mark Abrah
a
m
Add he
l
per function
t
o make a vector from a
n
Arr
a
yRef
commit
|
commitdiff
|
tree
2018-03-14
Mark Abraham
Mak
e
a pe
r
sistent physical n
o
d
e com
m
unicator
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraham
Add more const to uses of t_commrec and t_inputrec
commit
|
commitdiff
|
tree
2018-03-13
Ma
r
k
A
braham
Int
r
oduce con
s
train_shake
commit
|
commitdiff
|
tree
2018-03-13
M
ark
Abraham
Merge "Mer
g
e
branch release-2018
"
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
M
e
rge branc
h
releas
e
-2018
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
F
ixed dv
d
lambda
f
or
SHAKE + FE
commit
|
commitdiff
|
tree
2018-02-28
Mark Abraham
Moved and removed
c
onstra
i
nt code
commit
|
commitdiff
|
tree
2018-02-28
M
ark
Abraham
Reorgani
z
e
d constraint code
commit
|
commitdiff
|
tree
2018-02-27
Mar
k
A
bra
h
am
Fix
G
PU utils tes
t
commit
|
commitdiff
|
tree
2018-02-26
Mark Ab
r
a
ham
Permi
t
de
f
ine
.
mdp
f
ield to
a
ssig
n
values
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
O
r
gan
i
ze f
o
r re
c
o
rd
i
ng 2016-era releas
e
notes and add
.
.
.
commit
|
commitdiff
|
tree
2018-02-21
M
a
rk Abraham
E
n
hanced
docs of pimpl p
o
inter help
e
r
commit
|
commitdiff
|
tree
2018-02-19
Mark A
b
rah
a
m
Remove
cycle
s
uppression
commit
|
commitdiff
|
tree
2018-02-19
M
a
r
k
Abraha
m
D
isallowed change o
f
ensemble for checkp
o
int restart
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Merge b
r
anch releas
e
-2016 into release-2018
commit
|
commitdiff
|
tree
2018-02-16
Mark A
b
ra
h
a
m
Bum
p
ed pa
t
ch version for
n
ext release
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Me
r
g
e branch release-2018 into
master
commit
|
commitdiff
|
tree
2018-02-16
Mark
Abraham
Version 2016
.
5
commit
|
commitdiff
|
tree
2018-02-15
Mark
Abraham
U
se stru
c
t for c
h
eckpoint
h
eader conten
t
s
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Remo
v
e rea
d
_che
c
kpoin
t
_state
commit
|
commitdiff
|
tree
2018-02-14
Mark Ab
r
ah
a
m
Use std
:
:
v
ec
t
or
for chec
k
point outputfiles
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
M
e
rge br
a
nch rel
e
ase-2016 into release-2018
commit
|
commitdiff
|
tree
2018-02-14
Mark Abra
h
am
Fix bug in ch
e
ckpoint e
r
ror checking
commit
|
commitdiff
|
tree
2018-02-14
Mark A
b
raham
Prepar
e
r
e
lease no
t
es for 2018
.
1
commit
|
commitdiff
|
tree
2018-02-13
M
ark
Abraha
m
Use death
t
est only when supported
commit
|
commitdiff
|
tree
2018-02-13
Mark Abraha
m
Separate mult
i
si
m
from co
m
m
r
e
c
commit
|
commitdiff
|
tree
2018-02-12
Mark Ab
r
ah
a
m
Remove commrec from hardware de
t
ection
commit
|
commitdiff
|
tree
2018-02-12
Mark
A
braham
Analyse threads on n
o
de before s
e
tting a
f
finities
commit
|
commitdiff
|
tree
2018-02-12
Mark Abr
a
ham
Fix reading ol
d
force
f
ield
fi
l
es
commit
|
commitdiff
|
tree
2018-02-09
Mark A
b
raham
M
erge b
r
an
c
h rele
a
se-2018
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Use more
p
ortable py
t
hon
shebangs
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraha
m
M
e
rge "M
e
r
ge br
a
nc
h
release-2016 into release
-
2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mark Abr
a
ham
M
erge branch releas
e
-2016 int
o
rele
a
se-2018
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge "Merge
b
ranch
'
r
elease-2018'
i
nto mast
e
r"
commit
|
commitdiff
|
tree
2018-02-06
Mark Abraham
P
r
event
log file energy average printin
g
divi
d
ing by
.
.
.
commit
|
commitdiff
|
tree
2018-02-06
Mark
A
braham
Use isfin
i
te u
n
ambig
u
o
u
sly
commit
|
commitdiff
|
tree
2018-01-30
Ma
r
k
Abraham
Replace macros for multi-sim
commit
|
commitdiff
|
tree
2018-01-30
M
ark Abr
a
ham
Update
G
oogleTest
t
o
1
.
8
.
0
commit
|
commitdiff
|
tree
2018-01-27
Mark Abra
h
am
Rem
o
v
e
u
nu
s
ed declarat
i
o
n
commit
|
commitdiff
|
tree
2018-01-25
Mark Abraham
Remo
v
e un
u
sed fields of t_
c
ommre
c
commit
|
commitdiff
|
tree
2018-01-25
Mark A
b
raham
Reduced include
s
of
c
o
m
m
on
h
e
a
ders in
h
ead
e
rs
commit
|
commitdiff
|
tree
2018-01-25
Mark Abraham
Removed m
d
run -
m
u
l
t
i
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Change multi-sim tests t
o
u
s
e -multidir
commit
|
commitdiff
|
tree
2018-01-24
M
a
rk Abraham
Remove gmx_inl
i
n
e
commit
|
commitdiff
|
tree
2018-01-24
M
ark A
b
raham
T
each i
n
clude sor
t
er to ignore cmake-test files
commit
|
commitdiff
|
tree
2018-01-24
M
a
rk Abraha
m
Move Windows icc config
t
o
post-submit testing
commit
|
commitdiff
|
tree
2018-01-24
Mar
k
Abra
h
am
Replace
g
m
x_bool with bool in
bitmask func
t
ions
commit
|
commitdiff
|
tree
2018-01-23
M
a
rk A
b
raham
Remove
support for implicit solvatio
n
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
Remov
e
topology suppor
t
for implicit solvati
o
n
commit
|
commitdiff
|
tree
2018-01-23
Mark Abra
h
am
Prelimina
r
y
cleanup b
e
fore
r
e
mov
i
ng ifdef c
p
lusplus
commit
|
commitdiff
|
tree
2018-01-19
M
ark Abraha
m
Merge
"
Merge branch 'release-2018' in
t
o master"
commit
|
commitdiff
|
tree
2018-01-19
M
a
rk Abra
h
am
Ad
d
dev-guide docs for
a
utomatic update of regres
s
iontests
commit
|
commitdiff
|
tree
2018-01-19
Mark Abr
a
ham
Fixes for issues found by clang 6
commit
|
commitdiff
|
tree
2018-01-18
M
ark A
b
raha
m
Bump version nu
m
bers fo
r
2019 devel
o
pment
commit
|
commitdiff
|
tree
2018-01-18
M
a
rk
A
b
raham
Re
m
ove support for B
l
ueGene
commit
|
commitdiff
|
tree
2018-01-18
M
ark Abraham
P
or
t
thread
-
MPI to compile as C++
commit
|
commitdiff
|
tree
2018-01-16
Ma
r
k Abraham
Merge "M
e
rge release-2018 into
m
a
s
t
er"
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
R
e
mov
e
c
o
ntr
i
b directory
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
Bumped ve
r
sion for next
patch r
e
le
a
se
commit
|
commitdiff
|
tree
2018-01-11
Ma
r
k A
b
r
aham
Version 20
1
8
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraha
m
A
n
n
o
unce in u
s
er log files t
h
at
features ar
e
dep
r
ecated
.
commit
|
commitdiff
|
tree
2018-01-10
Mark Abra
h
am
Fix auto
m
a
t
ed GPU
ID
assignment
commit
|
commitdiff
|
tree
2018-01-10
Mark Abrah
a
m
Add release notes to sour
c
e
repo
commit
|
commitdiff
|
tree
2018-01-10
Mark Abraham
Handle er
r
oneous com
m
a
nd line args
bett
e
r
commit
|
commitdiff
|
tree
2018-01-09
M
a
rk
A
braham
Deactiv
a
t
e autoselect of P
M
E on GPU on s
e
parate rank
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraha
m
Clea
n
u
p user
guide for relea
s
e
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraham
Merge br
a
n
ch rel
e
ase-2016 into release-2018
commit
|
commitdiff
|
tree
2018-01-05
Mark Abraham
Remove FindCUDA
from sour
c
e t
a
rball
commit
|
commitdiff
|
tree
2018-01-04
M
ark Abraham
Merge b
r
anch release-2018
commit
|
commitdiff
|
tree
2018-01-04
Mark Abraham
Add tes
t
config
o
f GP
U
build on slave w
i
thout G
P
U
commit
|
commitdiff
|
tree
2018-01-03
M
ark Abraham
Add cool quote
commit
|
commitdiff
|
tree
2018-01-03
Mark A
b
r
aham
F
i
x duplicate warning
commit
|
commitdiff
|
tree
2018-01-02
Ma
r
k Abraham
Fix
m
embed by calling
t
he proper m
t
op fin
a
liza
t
ion
.
.
.
commit
|
commitdiff
|
tree
2017-12-30
Mark Abr
a
ham
First releas
e
c
a
nd
i
date for v
e
r
sion 20
1
8
commit
|
commitdiff
|
tree
2017-12-29
Mark
A
b
raham
Separa
t
e
canDetectG
p
us and fi
n
dGpus futher
,
an
d
fix
.
.
.
commit
|
commitdiff
|
tree
2017-12-27
M
a
rk Abraham
Silence POW
E
R8 compile
r
warni
n
gs
commit
|
commitdiff
|
tree
2017-12-22
Mark Abraham
Merge branch release-
2
016 into release
-
2018
commit
|
commitdiff
|
tree
2017-12-21
M
a
rk Abraham
Merge branc
h
r
elease
-
5-1 into release-2016
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
B
ump minor version f
o
r
theoretical new
r
elease
commit
|
commitdiff
|
tree
2017-12-21
Ma
r
k Abraha
m
U
p
date
d
ouble-precision tes
t
configurations
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Version 5
.
1
.
5
commit
|
commitdiff
|
tree
2017-12-20
Mark
Abra
h
am
Use new def
a
ultR
e
a
l
Tolerance() to stabilise s
o
me t
e
s
t
s
commit
|
commitdiff
|
tree
2017-12-20
Mark Abraham
Merge "Merge b
r
an
c
h
r
e
lease-
2
016 into release-20
1
8
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
M
ark Ab
r
aham
Merge branch re
l
e
a
se-2
0
16 int
o
releas
e
-
2018
commit
|
commitdiff
|
tree
2017-12-19
Mark Abraham
Th
i
r
d
beta release
of 2018
commit
|
commitdiff
|
tree
2017-12-19
Mar
k
Abraham
Fix ta
b
le t
e
st
s
and
i
mprove
table cons
t
ruction
commit
|
commitdiff
|
tree
2017-12-15
M
a
r
k
A
brah
a
m
Mak
e
OpenCL implementation o
f
gpu_utils tests conform
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraham
Avoid confusin
g
messa
g
e
at end o
f
non-dynamical
r
uns
commit
|
commitdiff
|
tree
2017-12-14
Mar
k
Ab
r
a
h
am
Fix r
e
tu
r
n values of frame-reading
f
unctions
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraham
Make AVX-512 CMa
k
e detction work
commit
|
commitdiff
|
tree
2017-12-14
Mar
k
A
b
raham
Merge "Merge branch
r
ele
a
se-2016 into release-2018
.
.
.
commit
|
commitdiff
|
tree
2017-12-12
Mark Abra
h
am
Imp
r
ove grompp m
i
ssing-parameter
s
e
rror mes
s
a
ge
commit
|
commitdiff
|
tree
2017-12-12
Mar
k
A
brah
a
m
Merge bra
n
ch release-2016 into r
e
lease-2018
commit
|
commitdiff
|
tree
2017-12-11
Mar
k
Abrah
a
m
Second be
t
a release
of 2018
commit
|
commitdiff
|
tree
2017-12-11
Mark A
b
raham
Leave NV
M
L
u
se off by default
commit
|
commitdiff
|
tree
2017-12-11
Mark
A
b
r
aham
Check for GPU detection
sup
p
ort before d
e
tecting
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Consum
e
any error produc
e
d during
G
PU detec
t
ion
commit
|
commitdiff
|
tree
2017-12-11
Mark Abrah
a
m
Avoid signed-ove
r
flow w
a
rning with
g
c
c 7
commit
|
commitdiff
|
tree
2017-12-11
Mark
Abraham
Remove
S
IMD shif
t
operato
r
s
commit
|
commitdiff
|
tree
next