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Merge branch release-5-1 into release-2016
2017-02-05
Mark Abraham
Merge br
a
n
c
h
r
eleas
e
-5
-
1
i
nto r
e
le
a
se
-
2016
commit
|
commitdiff
|
tree
2017-01-31
Mark
A
braham
Merge b
r
anch rele
a
se-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-01-22
Mar
k
A
b
r
a
ham
Fixed gmx
rmsf
-
q
-oq
.
commit
|
commitdiff
|
tree
2017-01-20
Be
r
k
H
ess
Disallow overwriti
n
g of
dihedral type 9
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraham
Stop trying to use objdump --re
l
oc on Mac
commit
|
commitdiff
|
tree
2017-01-03
Mark
Ab
r
aham
Merge b
r
an
c
h
r
e
leas
e
-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-12-20
Ma
r
k Abraham
Corrected documentation about
eigen
v
alue
h
a
n
dling
commit
|
commitdiff
|
tree
2016-12-10
Teemu Murtola
Build scri
p
ts
for imp
r
oved release wor
k
flow
commit
|
commitdiff
|
tree
2016-12-09
S
z
ilárd Páll
Turn of
f
hwloc suppor
t
w
hen stati
c
lib
fo
u
n
d
commit
|
commitdiff
|
tree
2016-12-08
T
e
emu
Murtola
F
ix
p
ossi
b
le m
e
mor
y
error with long s
e
le
c
ti
o
ns
commit
|
commitdiff
|
tree
2016-12-07
Tee
m
u Murto
l
a
Fi
x
use
o
f position variables
w
ith plus/merge
commit
|
commitdiff
|
tree
2016-12-07
Ma
r
k Abraham
Fix m
e
mory h
a
nd
l
i
n
g
in
gmx dump of T
N
G
f
iles
commit
|
commitdiff
|
tree
2016-12-05
Mark
A
br
a
ham
R
e
move u
n
due
n
a
r
rowing of
intege
r
in
T
NG readin
g
commit
|
commitdiff
|
tree
2016-12-01
Mark Ab
r
a
ham
Fix min
o
r t
r
j
conv bug
commit
|
commitdiff
|
tree
2016-11-16
C
ar
s
ten Kutzner
Increased the default reset
step to 1500 in g
m
x
t
une_p
m
e
commit
|
commitdiff
|
tree
2016-11-08
Dan Ho
r
á
k
F
i
x x
8
6 conditional
commit
|
commitdiff
|
tree
2016-10-28
M
ark
Ab
r
ah
a
m
Bumped version to prepare for next
p
atch release
commit
|
commitdiff
|
tree
2016-10-28
M
ark Abraha
m
Version
2
016
.
1
commit
|
commitdiff
|
tree
2016-10-28
Berk
H
ess
DLB ca
n
now turn off,
w
he
n
s
l
ower
commit
|
commitdiff
|
tree
2016-10-28
Szilárd Páll
GPU
-
r
e
la
t
ed add
i
tions to
the insta
l
l
/user guide
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
Fix DLB timing with C
U
DA and OpenCL
commit
|
commitdiff
|
tree
2016-10-27
Sz
i
lár
d
Pál
l
Make
-
c
l-fast-rela
x
ed-math default
commit
|
commitdiff
|
tree
2016-10-21
Mark Abraham
Upda
t
e install guide
commit
|
commitdiff
|
tree
2016-10-18
M
ark A
b
r
aham
Fi
x
SIMD
s
uggestion for VMX
commit
|
commitdiff
|
tree
2016-10-12
Berk H
e
ss
Fixed pri
n
t bug in gmx wham
commit
|
commitdiff
|
tree
2016-10-11
James
W
.
Barnett
fix typo
commit
|
commitdiff
|
tree
2016-10-07
Mark A
b
ra
h
am
A
d
d
script for Jenkins
r
egressiontest
u
pdate job
commit
|
commitdiff
|
tree
2016-10-06
Carl
o
Cami
l
loni
Alw
a
y
s
u
pdate mdatoms when
d
oing ene
r
gy mini
m
isation
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraham
Merg
e
bran
c
h
re
l
e
a
s
e-5-
1
int
o
r
e
lease-201
6
commit
|
commitdiff
|
tree
2016-10-03
Mark A
b
raham
Replace us
e
of de
p
recat
e
d r
e
addir_r
commit
|
commitdiff
|
tree
2016-09-28
Joch
e
n Hub
F
i
x
ed bug
i
n gmx wham for reading pullx files
.
commit
|
commitdiff
|
tree
2016-09-27
David
v
an d
e
r
S
p
oe
l
F
i
x
ed sc
r
ipt xplor2gmx
.
pl to work wit
h
GM
X
DATA
commit
|
commitdiff
|
tree
2016-09-08
M
a
rk
A
br
a
ham
Merge branch release
-
5
-
1 into rele
a
se-201
6
commit
|
commitdiff
|
tree
2016-09-08
M
ark Abraha
m
Bump
e
d patch num
b
e
r
to
prepare
f
or
future 5
.
1
.
5
release
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
V
e
rsion
5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
M
a
r
k Ab
r
aham
R
e
moved HIS1 from
o
plsa
a
and cha
r
m
m
def
i
niti
o
n
s
commit
|
commitdiff
|
tree
2016-09-06
M
ark Abraham
Work around glibc 2
.
23 with CUDA
commit
|
commitdiff
|
tree
2016-09-02
Berk H
e
ss
F
i
x P
a
rr
i
nello-Rahman with
n
s
t
pcouple>1
commit
|
commitdiff
|
tree
2016-08-30
B
erk Hess
Make vir
i
a
l
rep
r
o
d
u
c
ible
commit
|
commitdiff
|
tree
2016-08-15
Mark Abraham
Fixes for BG/Q platform files and inst
a
l
l guide
commit
|
commitdiff
|
tree
2016-08-15
Berk Hess
R
e
d
u
ce FE
p
air-list memory usage
commit
|
commitdiff
|
tree
2016-08-12
M
a
rk A
b
raham
Bump n
u
mber
t
o
pre
p
are for f
i
rst
p
a
t
ch r
e
lease
commit
|
commitdiff
|
tree
2016-08-04
Mark Abraham
Version
2
016
commit
|
commitdiff
|
tree
2016-08-03
David van der Spo
e
l
Th
r
e
e
n
e
w
quotes
.
commit
|
commitdiff
|
tree
2016-08-03
Vedran Miletić
Use only l
e
g
al
c
h
a
r
act
e
r
s
in
O
pe
n
C
L cache f
i
lename
commit
|
commitdiff
|
tree
2016-07-29
Mark Abra
h
am
I
m
p
r
ove handling
o
f gmock and
g
cc6
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraha
m
Merge branch re
l
ease
-
5-1 into release-2016
commit
|
commitdiff
|
tree
2016-07-29
David va
n
d
er Spoel
Fixes incorrec
t
charges in OPLS/AA-L
for H
I
SD a
n
d H
I
S
E
commit
|
commitdiff
|
tree
2016-07-28
Ma
r
k Abraham
Add
t
o
olchai
n
f
l
ags for SSE2 compilation
commit
|
commitdiff
|
tree
2016-07-21
M
a
rk Abraha
m
Bumped patch
n
umber to prepare for fu
t
u
r
e 5
.
1
.
4 rele
a
se
commit
|
commitdiff
|
tree
2016-07-14
Mark Ab
r
a
ham
Fix issues with using int fo
r
numbe
r
of steps
commit
|
commitdiff
|
tree
2016-07-13
M
a
r
k
Abraham
Version 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Mark Abraham
Fix trr mag
i
c number reading
commit
|
commitdiff
|
tree
2016-07-11
Ma
r
k
Abra
h
am
Fix
gmx
m
d
run -membed -ntmpi -1
commit
|
commitdiff
|
tree
2016-07-11
Erik Lindahl
Fix m
e
mbed with partial
rev
e
rt of 29943f
commit
|
commitdiff
|
tree
2016-07-11
Mi
c
hael Shirts
Fix
for in
c
o
rrectly setting expanded en
s
emble when
.
.
.
commit
|
commitdiff
|
tree
2016-07-11
Mark Ab
r
aham
Fix
r
e
gressiontest down
l
o
a
d
md5sum
commit
|
commitdiff
|
tree
2016-07-09
Mark Abraham
Fir
s
t 2016 re
l
ease c
a
ndidate
commit
|
commitdiff
|
tree
2016-07-09
Eri
k
Lindahl
Hardware detection
c
lean-up and pre/po
s
t-proc
e
ss
i
ng
commit
|
commitdiff
|
tree
2016-07-08
Jochen Hub
Updated g_
w
ham for the new pull s
e
tup
commit
|
commitdiff
|
tree
2016-07-08
Mark Abrah
a
m
Merg
e
b
ranch
relea
s
e-5-1 into
re
l
ease-2016
commit
|
commitdiff
|
tree
2016-07-08
D
avid van der
Spoel
Introduce fatal error for too fe
w
frames in gmx do
s
.
commit
|
commitdiff
|
tree
2016-07-08
Mark Abraham
Si
m
plify SIMD co
m
piler fla
g
constru
c
tion
commit
|
commitdiff
|
tree
2016-07-08
Erik Li
n
dahl
A
d
d detectio
n
for ARMv7 cyc
l
e
counter support
commit
|
commitdiff
|
tree
2016-07-07
Mark A
b
raham
Move con
s
i
s
tency che
c
k
f
o
r number of t
h
reads
commit
|
commitdiff
|
tree
2016-07-04
Mark Abraham
Fixes for Power7
big-endi
a
n
commit
|
commitdiff
|
tree
2016-07-04
Szilá
r
d Pál
l
Disable NVIDIA JIT cache
with Open
C
L
commit
|
commitdiff
|
tree
2016-06-30
Mark
A
b
raham
Merge bra
n
ch release-5-
1
into release-2016
commit
|
commitdiff
|
tree
2016-06-29
Mark Abraham
Refactor sysconf checking
commit
|
commitdiff
|
tree
2016-06-29
M
a
rk Abraham
Wo
r
k
around gl
i
bc
2
.
23 with CUDA
commit
|
commitdiff
|
tree
2016-06-28
Berk Hess
Properly rese
t
C
UDA
a
pplication
c
locks
commit
|
commitdiff
|
tree
2016-06-28
Mark Abraham
Updat
e
to
i
nclude
a gcc 6
.
1 configuration
commit
|
commitdiff
|
tree
2016-06-28
Mark
Abr
a
h
am
Fix SI
M
D
c
onfiguration management
commit
|
commitdiff
|
tree
2016-06-27
Mark Abraham
Re
m
o
v
ed
u
n
necessary inter-
s
imulation
sig
n
alling
commit
|
commitdiff
|
tree
2016-06-27
Berk
Hess
Use s
y
sconf(_SC_NPROCESSOR
S
_ONLN)
commit
|
commitdiff
|
tree
2016-06-27
Mark Ab
r
a
h
am
Merge
branch re
l
ease-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-06-24
Berk Hess
Fix Verlet buffer
calcul
a
t
ion
w
ith nstl
i
st=1
commit
|
commitdiff
|
tree
2016-06-23
Berk
H
ess
More
accurate GPU list splitt
i
ng
commit
|
commitdiff
|
tree
2016-06-23
Mark Ab
r
aham
A
l
l
ow use of external lmfit package
commit
|
commitdiff
|
tree
2016-06-23
Mark Abraham
Prevent use of mdrun -maxh -multi
commit
|
commitdiff
|
tree
2016-06-22
Ber
k
Hess
Upd
a
t
e
d Open
C
L
T
ODOList
.
t
x
t
commit
|
commitdiff
|
tree
2016-06-22
Mark Abra
h
am
Fix
c
onfigur
a
tion-time cpuinfo c
o
d
e
commit
|
commitdiff
|
tree
2016-06-22
D
a
vid van der Sp
o
el
Remove
d
s
purious r_ij in force f
o
r Morse pot
e
n
tial
.
.
.
commit
|
commitdiff
|
tree
2016-06-22
Ma
r
k Abrah
a
m
Me
r
ge
b
ran
c
h rel
e
ase-5-1 into release-
2
016
commit
|
commitdiff
|
tree
2016-06-22
B
e
r
k
H
ess
Add
n
b
n
x
n
pair-list
r
ebalancing
commit
|
commitdiff
|
tree
2016-06-22
Be
r
k
H
e
ss
Remov
e
O
p
e
nMP
o
verhead at hi
g
h parallelization
commit
|
commitdiff
|
tree
2016-06-22
Berk
H
es
s
Corr
e
ct GPU
p
air estimat
e
for
list spl
i
tting
commit
|
commitdiff
|
tree
2016-06-22
Mark
Abrah
a
m
A
d
ju
s
t and docum
e
nt
C
+
+11 co
m
piler tests
commit
|
commitdiff
|
tree
2016-06-20
Mark Abrah
a
m
Update pre-submi
t
matrix content
s
commit
|
commitdiff
|
tree
2016-06-19
Berk Hes
s
Remov
e
warnings on c
h
e
ckpoint mismat
c
h
commit
|
commitdiff
|
tree
2016-06-19
Mark Abraham
I
m
prove docs for linking stdlibc
+
+ neede
d
by icc
commit
|
commitdiff
|
tree
2016-06-17
B
erk Hess
Remove std::thread::
h
ardware
_
concurrency()
commit
|
commitdiff
|
tree
2016-06-17
Vedr
a
n Miletić
Repo
r
t the
filen
a
me an
d
the line number
o
n failure
commit
|
commitdiff
|
tree
2016-06-17
Mar
k
Abraham
M
e
r
ge branch rele
a
se-
5
-
1 int
o
release-2016
commit
|
commitdiff
|
tree
2016-06-17
M
a
rk Abraham
F
ix mult
i
-sim + DD + si
m
p
le
distance
r
es
t
rai
n
ts
commit
|
commitdiff
|
tree
2016-06-13
B
erk Hess
Han
d
le constra
i
n
t errors with E
M
commit
|
commitdiff
|
tree
2016-06-10
M
ar
k
Abraham
Find python for docs
b
u
ild qui
e
tly
commit
|
commitdiff
|
tree
2016-06-08
E
rik Lindahl
Disable sta
t
ic lib
c
udart on
OS X
commit
|
commitdiff
|
tree
2016-06-07
M
ark
A
braham
Re-add suppo
r
t for linking again
s
t
exte
r
nal Ti
n
yXML-2
commit
|
commitdiff
|
tree
2016-06-07
Mark Abr
a
ham
U
pdates to documentation
commit
|
commitdiff
|
tree
next