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Add bitmask type
2014-11-12
Roland Schulz
Add bit
m
ask type
commit
|
commitdiff
|
tree
2014-11-09
Roland Sc
h
ulz
Fix CMP
0
054 cmake 3
.
1
.
0 warning
s
commit
|
commitdiff
|
tree
2014-10-30
Teemu Murtola
Fix memor
y
l
e
ak in de
f
ault index group creation
commit
|
commitdiff
|
tree
2014-10-30
Roland Schulz
Mer
g
e "Me
r
ge rele
a
se-5-0 into
master"
commit
|
commitdiff
|
tree
2014-10-29
Teemu Murt
o
la
Impro
v
e analysis
n
bsearch gri
d
m
a
pping
commit
|
commitdiff
|
tree
2014-10-26
Roland
S
chulz
A
d
d Wind
o
ws support for host-/
u
sername
commit
|
commitdiff
|
tree
2014-10-22
Teemu Murto
l
a
Move basic macros
from common
.
h
to
basedefinitions
.
h
commit
|
commitdiff
|
tree
2014-10-22
Roland Schulz
Remove C
a
tamo
u
n
t
c
m
a
k
e
commit
|
commitdiff
|
tree
2014-10-21
Roland Schulz
Fi
x
C
++
1
1
flags
f
or
M
ingW
commit
|
commitdiff
|
tree
2014-10-20
R
oland
S
c
hul
z
Create scoped_cpt
r
t
o
r
eplace sco
p
e
d_ptr_sfr
e
e
commit
|
commitdiff
|
tree
2014-10-20
Berk Hess
R
emov
e
d f_novirsum reduct
i
on in
V
erlet scheme
commit
|
commitdiff
|
tree
2014-10-20
Carsten
Kutzner
F
ix
order of ED/s
w
ap blocks during ch
e
c
k
point readi
n
g
.
commit
|
commitdiff
|
tree
2014-10-14
Davi
d
van der Spoel
Reorganizing analysis of c
o
rrelation
f
u
nc
t
ions
.
commit
|
commitdiff
|
tree
2014-10-14
Teemu Murtola
Us
e
a
nalysis nbsearch in insert-molecules
commit
|
commitdiff
|
tree
2014-10-12
R
olan
d
Schulz
Fix misiden
t
i
f
ica
t
ion of dot
i
n pat
h
name
commit
|
commitdiff
|
tree
2014-10-11
Teemu Murtola
Ge
n
eralize
command-line unit testing
m
ac
h
inery
commit
|
commitdiff
|
tree
2014-10-05
Ro
l
and Schu
l
z
Al
l
ow runAsMainSingleModule to be
called
m
or
e
than
.
.
.
commit
|
commitdiff
|
tree
2014-10-03
Mark
A
brah
a
m
Move pair-interact
i
on code int
o
l
i
sted-forces module
commit
|
commitdiff
|
tree
2014-10-03
Teemu
M
urt
o
l
a
Mo
r
e
robust han
d
l
i
ng fo
r
in
s
talle
d
h
e
a
d
ers
commit
|
commitdiff
|
tree
2014-09-30
Er
i
k Lindahl
Add Power8 VSX SIMD sup
p
ort
commit
|
commitdiff
|
tree
2014-09-30
S
z
ilard
Pall
Fix incorre
c
t LJ cut-off w
i
th GPU + P
M
E t
u
n
ing
commit
|
commitdiff
|
tree
2014-09-30
Berk Hes
s
Avoid DLB with
o
v
e
rloaded PME ranks
commit
|
commitdiff
|
tree
2014-09-30
Berk Hes
s
A
d
ded GPU loc
a
l wait
t
o
l
o
ad balan
c
i
n
g
commit
|
commitdiff
|
tree
2014-09-30
Erik Lindah
l
Avo
i
d
using f
u
n
ction
c
al
l
s in OpenM
P
di
r
ectives
commit
|
commitdiff
|
tree
2014-09-29
Berk Hess
Domain deco
m
p
o
sit
i
on now checks
t
he rli
s
t buffer
commit
|
commitdiff
|
tree
2014-09-29
R
o
l
and Schulz
Clarify GCC+Wi
n
+AVX
w
arning
commit
|
commitdiff
|
tree
2014-09-29
Berk Hess
SIMD acce
l
eration
for RB
dihe
d
rals
commit
|
commitdiff
|
tree
2014-09-29
Mark Abraham
Merge "Me
r
ge
r
e
l
e
ase-4-6 into relea
s
e
-
5-0" into release-5-0
commit
|
commitdiff
|
tree
2014-09-29
Berk Hess
Avoid PME
t
uni
n
g
decrea
s
i
ng
r
coulomb
commit
|
commitdiff
|
tree
2014-09-29
B
e
rk
H
ess
Fi
x
calc_gr
i
d
avoid
i
ng PME grid fa
c
tor 84
commit
|
commitdiff
|
tree
2014-09-26
Ro
s
s
en Apo
s
tolov
Co
n
v
erted swap mo
d
u
l
e to
C
+
+
.
commit
|
commitdiff
|
tree
2014-09-23
Mark Abraham
Renamed bonded
module as 'listed-force
s
'
commit
|
commitdiff
|
tree
2014-09-23
Mark Abra
h
am
Refacto
r
m
drun in
t
egration tests
commit
|
commitdiff
|
tree
2014-09-23
R
o
land Schulz
F
ix ICC warning
s
commit
|
commitdiff
|
tree
2014-09-23
Davi
d
van
der Spoel
F
ixes po
t
ential
bug in neighborsearching
.
commit
|
commitdiff
|
tree
2014-09-23
Tee
m
u Murtola
Gene
r
ate man pages
a
n
d
completions
b
y defa
u
lt if
p
os
s
i
b
le
commit
|
commitdiff
|
tree
2014-09-22
Teemu Murt
o
la
M
erge "Mer
g
e release
-
5
-0 into ma
s
ter"
commit
|
commitdiff
|
tree
2014-09-20
Teemu Mur
t
ola
Remov
e
duplication in version info target cre
a
tion
commit
|
commitdiff
|
tree
2014-09-20
E
rik Lindah
l
Added
a
bunch
o
f new and old
q
uotes
.
commit
|
commitdiff
|
tree
2014-09-20
Teemu Murtola
Fi
x
p
atte
r
ns for
.
gi
t
attributes
commit
|
commitdiff
|
tree
2014-09-20
Roland Schul
z
M
i
nor
p
erformance improments
commit
|
commitdiff
|
tree
2014-09-19
Teemu M
u
r
tola
Proper depen
d
encie
s
for D
o
x
y
gen bui
l
d ru
l
es
commit
|
commitdiff
|
tree
2014-09-19
Teemu Murtola
Fix histo
g
ram resa
m
pling
o
utput bin positions
commit
|
commitdiff
|
tree
2014-09-19
T
eemu M
u
rtol
a
Embed module dependency graph in
D
ox
y
gen d
o
cs
commit
|
commitdiff
|
tree
2014-09-19
Te
e
mu
M
urtol
a
More prec
i
se analysisdata h
i
s
togram
a
c
cu
m
ulat
i
on
commit
|
commitdiff
|
tree
2014-09-19
Teemu
M
urtola
Mi
s
c
.
Doxygen
build sys
t
e
m improve
m
e
nts
commit
|
commitdiff
|
tree
2014-09-18
Roland Schulz
Fi
x
double
l
inkage for tests
commit
|
commitdiff
|
tree
2014-09-17
Rolan
d
Sch
u
lz
Add m
i
ssin
g
quotes
commit
|
commitdiff
|
tree
2014-09-17
R
oland Schulz
F
ix sha
r
ed l
i
b
s
for Mi
n
gw
commit
|
commitdiff
|
tree
2014-09-16
R
ol
a
n
d Schulz
Fix warnings for ICC 15
commit
|
commitdiff
|
tree
2014-09-13
Teem
u
Murtola
Declare __STDC_*_MACROS
i
n g
m
xp
r
e
.
h
commit
|
commitdiff
|
tree
2014-09-12
Mark Abraham
Min
o
r
changes to
mdrun -h
d
escriptions
commit
|
commitdiff
|
tree
2014-09-11
R
o
l
and Schulz
F
i
x sorting and doxyg
e
n
commit
|
commitdiff
|
tree
2014-09-11
Teem
u
Murt
o
la
Improve uncru
s
tify
.
sh return code handling
commit
|
commitdiff
|
tree
2014-09-11
Teemu Murtola
Include directive sorter
commit
|
commitdiff
|
tree
2014-09-11
Teemu Mu
r
t
o
la
Add gmx_getpid()
commit
|
commitdiff
|
tree
2014-09-11
Erik Lindahl
Ena
b
le static
a
non nam
e
space workaround on pathscale
commit
|
commitdiff
|
tree
2014-09-10
Erik Li
n
dahl
Improve pe
r
formance of MIC e
x
ponential
commit
|
commitdiff
|
tree
2014-09-10
Dav
i
d va
n
der Spoel
R
emove
.
tpa,
.
tpb
,
.
tpx,
.
t
rj files
.
Part of #1500
.
commit
|
commitdiff
|
tree
2014-09-10
Justin Lemkul
A
d
d
ed fl
a
t-bottom cyli
n
drical re
s
t
r
a
i
nts in
x
and y
.
commit
|
commitdiff
|
tree
2014-09-09
Rossen Apostolov
C
onverted
g
roupcoo
r
d to C++
.
commit
|
commitdiff
|
tree
2014-09-09
Rossen Ap
o
stolov
C
o
nv
e
rte
d
fft files to
C
++
.
commit
|
commitdiff
|
tree
2014-09-08
T
e
emu Mu
r
tola
Support custom d
e
fault
e
xtension
f
or FileName
O
ption
commit
|
commitdiff
|
tree
2014-09-08
Teem
u
Murtola
Remo
v
e unnec
e
ssary
extensi
o
n
s
in t_filenm defaults
commit
|
commitdiff
|
tree
2014-09-07
Teem
u
Murtol
a
M
o
re con
s
istent default han
d
ling for Str
i
n
g
O
ption
commit
|
commitdiff
|
tree
2014-09-07
Teem
u
Murtola
Update te
m
pl
a
te/README
commit
|
commitdiff
|
tree
2014-09-07
Ro
l
and Schu
l
z
Remo
v
e some include o
r
d
e
r dependencies
commit
|
commitdiff
|
tree
2014-09-07
R
o
land Schulz
Fix build for external boost 1
.
56
.
0
commit
|
commitdiff
|
tree
2014-09-07
Roland Schulz
S
i
mp
l
ify AVX inte
g
er l
o
ad/store
commit
|
commitdiff
|
tree
2014-09-05
Teem
u
Murto
l
a
Ano
t
he
r
batch of ad
d
ed
c
o
n
fig
.
h
commit
|
commitdiff
|
tree
2014-09-05
Teemu Murtola
Mak
e
doc-che
c
k fa
i
l the buil
d
on warnings
commit
|
commitdiff
|
tree
2014-09-05
Te
e
mu
Murtol
a
Mer
g
e "Merg
e
release-5-0 into master"
commit
|
commitdiff
|
tree
2014-09-04
Rol
a
nd
S
chu
l
z
Add Mi
n
gw warnings
commit
|
commitdiff
|
tree
2014-09-04
R
o
l
and Schulz
Slight
s
i
m
p
lifc
a
t
i
o
n
of
2
xnn
commit
|
commitdiff
|
tree
2014-09-04
Teemu
M
urtol
a
Make doc-c
h
eck s
i
lent for in-source build
commit
|
commitdiff
|
tree
2014-09-04
Tee
m
u
Murtola
Merge
"
M
erge re
l
ease-5-0 int
o
mast
e
r"
commit
|
commitdiff
|
tree
2014-09-04
Erik
Lin
d
ahl
K-compu
t
e
r specific modificatio
n
s
commit
|
commitdiff
|
tree
2014-09-04
Chr
i
stoph Junghans
c
m
a
ke:
missing q
u
ote
commit
|
commitdiff
|
tree
2014-09-03
Erik Lindahl
Fixed sc_power=
=
48 crash in si
n
gle
p
r
e
cision
commit
|
commitdiff
|
tree
2014-09-03
Mark Abra
h
am
Fix m
i
s-use of fabs i
n
LAPACK
commit
|
commitdiff
|
tree
2014-09-03
Mark Abraham
More
h
acking
t
o
get
the template to detect and build
commit
|
commitdiff
|
tree
2014-09-03
Ro
l
and Sc
h
ulz
Fi
x
tha
t
TNG te
s
ts we
r
e not
run
commit
|
commitdiff
|
tree
2014-09-03
E
r
ik Lindahl
Fixed
preproc
e
s
s
or
erro
r
for AVX_
1
2
8
_FMA simd
commit
|
commitdiff
|
tree
2014-09-02
Erik Lindahl
Fix formatt
i
ng of fatal erro
r
s
i
n
g
_
b
a
r
commit
|
commitdiff
|
tree
2014-09-02
Rol
a
nd Sc
h
ulz
Fix PRINT_AL
L
O
C
_KB output
commit
|
commitdiff
|
tree
2014-09-02
M
a
gnus
Lundborg
TN
G
F
ix for GMX
_
DOUBLE b
u
ilds a
n
d where ZLI
B
is n
o
t
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lundbor
g
Fix
d
at
a
b
l
o
ck length when un
c
ompress
i
ng TNG data
.
commit
|
commitdiff
|
tree
2014-09-01
Magnu
s
Lu
n
dborg
T
NG: H
a
n
dle
larg
e
f
iles on 32 bit sys
t
ems
.
commit
|
commitdiff
|
tree
2014-09-01
Justin Lemkul
Update
d
x-axis label fo
r
g_w
h
am
.
commit
|
commitdiff
|
tree
2014-09-01
M
agnus Lun
d
bo
r
g
When
w
riti
n
g TNG
includ
e
file closing in
w
allcyc
l
e
.
commit
|
commitdiff
|
tree
2014-09-01
Mark Abrah
a
m
Fix
and d
o
cumen
t
issues
w
ith template
.
cpp
commit
|
commitdiff
|
tree
2014-09-01
Mark Abraham
Mer
g
e "Mer
g
e branch release-4-6 into release-5
-
0" into
.
.
.
commit
|
commitdiff
|
tree
2014-09-01
Ma
r
k Abraham
Fixes and updat
e
s to Bl
u
eGene
/
Q suppo
r
t
commit
|
commitdiff
|
tree
2014-09-01
Mark Abraha
m
Merge "
M
erge branch release-4-6 into release-5-0"
into
.
.
.
commit
|
commitdiff
|
tree
2014-08-31
Erik
L
indahl
Added negative zero preprocessor constants
commit
|
commitdiff
|
tree
2014-08-28
Berk Hess
Fixe
d
two PME issues with MPI+OpenMP
commit
|
commitdiff
|
tree
2014-08-24
Berk Hess
Ini
t
ialize un
u
sed v
e
locity constraint componen
t
s
commit
|
commitdiff
|
tree
2014-08-24
T
eemu Murtola
Improv
e
analysis nbs
e
ar
c
h grid
mapping
commit
|
commitdiff
|
tree
2014-08-23
Mark Ab
r
aham
Unify
d
ocumenta
t
ion for webpage bui
l
d
commit
|
commitdiff
|
tree
2014-08-22
Mar
k
Abraham
F
ix zlib usage with TNG
commit
|
commitdiff
|
tree
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