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Replace scoped_cptr with unique_cptr
2016-12-15
Roland
Sch
u
lz
Replace scoped_cptr w
i
th u
n
ique_cptr
commit
|
commitdiff
|
tree
2016-12-15
M
ark Abraham
Remo
v
ed suppor
t
for multiple entries in mdp files
commit
|
commitdiff
|
tree
2016-11-23
Mark
Abraham
S
t
o
p includi
n
g tng_io_fwd
.
h
commit
|
commitdiff
|
tree
2016-10-21
Roland Sch
u
lz
Su
p
press
cppcheck
warning
commit
|
commitdiff
|
tree
2016-10-17
Tee
m
u Mur
t
ola
Sup
p
o
rt op
t
ion a
s
s
i
gnment from differe
n
t precision
commit
|
commitdiff
|
tree
2016-10-17
Teemu Murt
o
la
A
d
d
s
upport for r
e
adi
n
g values f
r
om re
f
d
a
t
a
commit
|
commitdiff
|
tree
2016-08-24
Rol
a
nd Schulz
Rem
o
v
e
u
n
necessary
ICC warning supp
r
ession
commit
|
commitdiff
|
tree
2016-07-23
Roland Schulz
Merge release-2016 i
n
to maste
r
commit
|
commitdiff
|
tree
2016-07-18
Rol
a
nd Schulz
Fix non-parallel
build
commit
|
commitdiff
|
tree
2016-05-27
Erik L
i
ndahl
Dete
c
t the usage of hwtop
XML caching
commit
|
commitdiff
|
tree
2016-04-28
Roland Schulz
Merge "M
e
r
ge
branch
release
-
5
-
1
"
commit
|
commitdiff
|
tree
2016-04-18
Te
e
m
u
Mu
r
tola
M
a
k
e
t
h
r
e
ad affin
i
ty f
a
i
lure
s
always e
n
d
up in
l
og
commit
|
commitdiff
|
tree
2016-04-18
Mark Abraham
Reduce compilation c
o
upling of SIM
D
module
commit
|
commitdiff
|
tree
2016-04-15
Roland
S
chulz
Fix AVX512 suggestion
commit
|
commitdiff
|
tree
2016-04-04
Erik Lindahl
Fix h
w
loc narrowi
n
g warning on 3
2
-bit arc
h
i
tecture
s
commit
|
commitdiff
|
tree
2016-03-26
Ber
k
Hess
Add r
e
al/SIMD temp
l
ate for
L
J
-
1
4 pairs
commit
|
commitdiff
|
tree
2016-03-10
Ro
l
and Schulz
Improve AVX512
commit
|
commitdiff
|
tree
2016-03-03
Berk Hes
s
Use SIMD transpose scatter in bondeds
commit
|
commitdiff
|
tree
2016-01-10
Teem
u
Murt
o
la
More
c
o
n
f
i
g
.
h macr
o
s t
o
0/1
commit
|
commitdiff
|
tree
2015-09-23
Roland Schulz
B
u
mp required CUDA version fro
m
4
.
0+ to 5
.
0
+
commit
|
commitdiff
|
tree
2015-08-07
R
oland Sch
u
lz
Fix missing include
commit
|
commitdiff
|
tree
2015-07-31
Da
v
i
d
van der Spoel
Change initi
a
l par
a
m
e
t
e
rs for
te
s
ting e
x
pfit
.
commit
|
commitdiff
|
tree
2015-07-18
Teemu M
u
rtola
Mov
e
Options::setDescription() elsewhere
commit
|
commitdiff
|
tree
2015-07-11
Roland
Schu
l
z
Up
d
ate k
e
rnel templates to ma
t
ch kernels
commit
|
commitdiff
|
tree
2015-07-09
Roland Sc
h
ulz
New q
u
otes
commit
|
commitdiff
|
tree
2015-07-08
R
oland S
c
hul
z
Me
r
ge release-5-1 into master
commit
|
commitdiff
|
tree
2015-07-08
Roland Sc
h
ulz
Me
r
ge
r
e
lease-5-0 int
o
rele
a
se-5-1
commit
|
commitdiff
|
tree
2015-07-08
Roland Schulz
Merge re
l
ease-4-6 into release
-
5-0
commit
|
commitdiff
|
tree
2015-06-19
Ro
l
and
S
chulz
Fix m
i
ssi
n
g inclu
d
e
commit
|
commitdiff
|
tree
2015-06-16
Roland Schulz
Fix const
s
in bonded and clincs
commit
|
commitdiff
|
tree
2015-06-14
Be
r
k
H
e
s
s
Ref
a
c
t
ored
mdrun
r
esource
d
ivi
s
i
on
commit
|
commitdiff
|
tree
2015-06-12
Teemu Mu
r
t
ola
Ext
e
nd
s
ource layout description in dev guide
commit
|
commitdiff
|
tree
2015-06-05
Roland Schulz
Merge releas
e
-5-0 into master
commit
|
commitdiff
|
tree
2015-05-30
Rol
a
nd Schu
l
z
Work-a
r
ound
f
or ICC
15 on Phi
commit
|
commitdiff
|
tree
2015-05-26
R
o
la
n
d Schulz
D
o
n't
s
et CFLAGS
for Phi
in toolchain
commit
|
commitdiff
|
tree
2015-03-17
Rolan
d
Schulz
Fix linking with static libxml2
commit
|
commitdiff
|
tree
2015-02-13
Teem
u
Murtola
Generate
m
a
n pages thro
u
gh Sphinx
commit
|
commitdiff
|
tree
2015-02-13
Teemu
M
urtola
R
e
p
lac
e
to
o
l HTML help
w
i
t
h Sphi
n
x-generated docs
commit
|
commitdiff
|
tree
2015-02-12
R
o
land Schulz
Me
r
ge release-5-0 into
m
aster
commit
|
commitdiff
|
tree
2015-02-12
Rola
n
d Schulz
Merg
e
release
-
4-6 int
o
release-5-0
commit
|
commitdiff
|
tree
2015-01-27
Rol
a
nd Schulz
Wo
r
karound for M
e
morySanitiz
e
r
commit
|
commitdiff
|
tree
2015-01-27
Roland Schulz
F
i
x
unitlized memory re
a
d in check
p
o
int
commit
|
commitdiff
|
tree
2014-12-18
Roland Schulz
Fix CMP00
5
4
cmake 3
.
1
.
0 warnings
commit
|
commitdiff
|
tree
2014-12-12
Mark
Abraham
Add Strin
g
Form
a
tter and
formatAn
d
Join to
stringutil
commit
|
commitdiff
|
tree
2014-12-07
Roland Schulz
Merge
r
elease-5-0
i
nto m
a
ster
commit
|
commitdiff
|
tree
2014-11-26
Roland Schulz
Fix clang wit
h
boost 1
.
4
6
.
1 and 1
.
47
commit
|
commitdiff
|
tree
2014-11-09
Viveca Lindah
l
Fixed typo in c
m
ake warning
.
commit
|
commitdiff
|
tree
2014-11-09
Roland Sch
u
lz
Backport valgrind
s
uppre
s
s
ion
commit
|
commitdiff
|
tree
2014-11-05
Roland
S
chulz
M
i
nor update of boost
R
EADM
E
commit
|
commitdiff
|
tree
2014-10-20
Roland Sc
h
ulz
Used IWYU to par
t
i
a
lly cl
e
an up s
o
me includes
commit
|
commitdiff
|
tree
2014-10-11
T
e
e
mu Murtola
Clean up
g
mx insert-mole
c
ules
commit
|
commitdiff
|
tree
2014-10-11
Teemu
M
urt
o
la
Make 'gmx
i
nsert-m
o
lecu
l
e
s
' t
e
sts t
e
st
ou
t
put
commit
|
commitdiff
|
tree
2014-09-29
R
oland
Sc
h
ulz
Merge
re
l
ease-4-6 into release-5-0
commit
|
commitdiff
|
tree
2014-09-22
Roland Schulz
Fix
m
es
s
age
a
b
out inco
r
rect usage of dihedral type 9
commit
|
commitdiff
|
tree
2014-09-21
Roland Schulz
M
e
rge
releas
e
-
5-0 into master
commit
|
commitdiff
|
tree
2014-09-17
Roland Sch
u
lz
M
e
rge release-5-0 into master
commit
|
commitdiff
|
tree
2014-09-17
Roland
Sch
u
lz
Remove no-inline-ma
x
-size and su
p
press remark
commit
|
commitdiff
|
tree
2014-09-17
Roland Sc
h
ul
z
Valgrind suppression
f
o
r OS X 10
.
9
commit
|
commitdiff
|
tree
2014-09-14
Roland Schulz
Remove u
n
nece
s
sary cppcheck include-path
commit
|
commitdiff
|
tree
2014-09-10
R
oland Schulz
Me
r
ge releas
e
-5-0 int
o
maste
r
commit
|
commitdiff
|
tree
2014-09-05
Roland Schulz
Fix bui
l
d for external boo
s
t 1
.
56
.
0
commit
|
commitdiff
|
tree
2014-09-05
Roland Schulz
Merge r
e
le
a
se
-
5-0 into master
commit
|
commitdiff
|
tree
2014-09-03
Roland Schul
z
Merge release-5-0 into mas
t
er
commit
|
commitdiff
|
tree
2014-09-03
Roland Schulz
F
i
x
M
ingW buil
d
commit
|
commitdiff
|
tree
2014-08-29
Mark Abraham
Merge
branch release-4-6 into relea
s
e-5-0
commit
|
commitdiff
|
tree
2014-08-25
R
oland Schulz
Merge release-5-0
i
n
to master
commit
|
commitdiff
|
tree
2014-08-24
Teemu Murtola
P
r
e
calculate pbc shift for analysis
nb
s
earch
commit
|
commitdiff
|
tree
2014-08-18
R
o
l
a
nd Schulz
Fix
n
b
nxn templates
commit
|
commitdiff
|
tree
2014-08-18
Roland
Sc
h
ulz
Add
Intel comma
n
d line warning
commit
|
commitdiff
|
tree
2014-08-16
Rola
n
d Schulz
Merge release
-
5
-
0
i
nto master
commit
|
commitdiff
|
tree
2014-07-31
Roland Schu
l
z
Merge
r
elease-5-0 into m
a
ster
commit
|
commitdiff
|
tree
2014-07-28
Roland
S
chulz
Merge release-5-0 in
t
o master
commit
|
commitdiff
|
tree
2014-07-23
Roland Schulz
A
d
d
s
upport fo
r
int64 i
n
refd
a
ta
commit
|
commitdiff
|
tree
2014-07-22
Ro
l
and Schulz
Fix
G
MX_BUIL
D
_OWN_FFTW fo
r
Cygwin
commit
|
commitdiff
|
tree
2014-07-10
R
o
l
a
n
d
Schulz
Fix xml2 link c
h
eck rer
u
n
commit
|
commitdiff
|
tree
2014-07-09
Mark Abraha
m
N
ame t
h
e tarball how we like it
commit
|
commitdiff
|
tree
2014-07-01
Roland Schulz
Add
su
p
p
or
t
for int64 in refdat
a
commit
|
commitdiff
|
tree
2014-06-29
Roland Schulz
Me
r
ge r
e
lease-
4
-
6
i
nto release-5-0
commit
|
commitdiff
|
tree
2014-06-28
Roland Schulz
Me
r
ge release-5-0 into m
a
ster
commit
|
commitdiff
|
tree
2014-06-28
R
ola
n
d Schu
l
z
Anothe
r
MacOSX rpath fix
commit
|
commitdiff
|
tree
2014-06-27
Roland Schu
l
z
M
e
rge re
l
eas
e
-4-
6
i
n
to releas
e
-5
-
0
commit
|
commitdiff
|
tree
2014-06-26
Ro
l
a
n
d Schulz
Fix V
i
sua
l
St
u
dio Project build
commit
|
commitdiff
|
tree
2014-06-26
Rola
n
d
S
chulz
Fix MacOSX rpath
commit
|
commitdiff
|
tree
2014-06-22
Rossen
A
postol
o
v
More clear messag
e
f
o
r undefined pul
l
g
r
oup
s
.
commit
|
commitdiff
|
tree
2014-06-20
Ro
l
and Sc
h
ulz
Fix that
s
eeking w
a
s wrong if fra
m
e time was mod
i
fied
commit
|
commitdiff
|
tree
2014-06-19
Roland Schulz
Merge re
l
ease-5
-
0
into
m
aster
commit
|
commitdiff
|
tree
2014-06-19
R
olan
d
Schulz
Disable maybe-un
i
nitialized
war
n
in
g
commit
|
commitdiff
|
tree
2014-06-18
Ro
l
and
S
chulz
A
d
d
AS
A
N bu
i
ld configuration
commit
|
commitdiff
|
tree
2014-06-18
R
o
lan
d
Schulz
M
e
r
g
e re
l
e
a
se-5-
0
into mast
e
r
commit
|
commitdiff
|
tree
2014-06-07
D
a
vid van
der Spoel
Merge release
-
5-0
into mast
e
r
commit
|
commitdiff
|
tree
2014-06-06
M
ark Abraham
Merge re
l
e
a
se-4-6 i
n
to re
l
ease-5-0
commit
|
commitdiff
|
tree
2014-06-03
Ro
l
a
n
d
Schulz
Merge release-5-0
into
master
commit
|
commitdiff
|
tree
2014-05-27
R
o
lan
d
S
chulz
Merg
e
releas
e
-5-0 into master
commit
|
commitdiff
|
tree
2014-05-24
Teemu Mu
r
t
ola
Move types/atoms
.
h to topology/
commit
|
commitdiff
|
tree
2014-05-24
Teemu Murtola
Mov
e
types/ishift
.
h
t
o pbcutil
/
commit
|
commitdiff
|
tree
2014-05-24
T
eemu Murt
o
la
Move
inv
b
lock
.
* to topology/
commit
|
commitdiff
|
tree
2014-05-24
Tee
m
u
M
urtola
Move types/
b
l
o
c
k
.
h t
o
topology/
commit
|
commitdiff
|
tree
2014-05-24
T
eemu Murtola
Mov
e
sy
m
tab
.
* to topolo
g
y
/
commit
|
commitdiff
|
tree
2014-05-24
Teemu Murtola
Merge t_symtab into symtab
.
h
commit
|
commitdiff
|
tree
2014-05-22
Rolan
d
Schulz
Fix
me
m
ory is
s
ue in solv
a
te
commit
|
commitdiff
|
tree
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