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Add check for unsorted index groups in selections.
2013-08-10
Teemu Murtola
Add check for unsorted index groups
in selectio
n
s
.
commit
|
commitdiff
|
tree
2013-08-09
Teemu M
u
r
tola
Treat exceptions
better in
i
nteracti
v
e sele
c
t
ion
s
.
commit
|
commitdiff
|
tree
2013-08-05
Teemu Murtola
Add u
n
i
t tests for index gr
o
ups
i
n selectio
n
s
.
commit
|
commitdiff
|
tree
2013-08-04
Te
e
mu Mu
r
tola
Add unit t
e
st coverage for simp
l
e selection keywords
.
commit
|
commitdiff
|
tree
2013-08-03
Teemu Murtola
File u
t
i
l
s to C
+
+
.
commit
|
commitdiff
|
tree
2013-08-02
Teem
u
Murtol
a
Add an opt
i
o
n to dis
a
b
le all asserts for
co
v
e
r
age
.
commit
|
commitdiff
|
tree
2013-08-01
M
a
rk Abraha
m
Fixed ex
a
m
p
le code f
u
n
c
t
i
o
n nam
e
commit
|
commitdiff
|
tree
2013-07-30
Mark Abraham
Removed
unused variables
commit
|
commitdiff
|
tree
2013-07-30
Teemu Mur
t
ola
Handle wra
p
p
e
r bina
r
y opt
i
o
n
s also fo
r
s
y
m
link
s
.
commit
|
commitdiff
|
tree
2013-07-30
Teemu Murtola
Bet
t
er command-line option handling for tes
t
s
.
commit
|
commitdiff
|
tree
2013-07-25
Ale
x
ey Sh
v
etsov
nb_kernel
_
sparc64_hp
c
_
ace_double: clean up -Wunused
.
.
.
commit
|
commitdiff
|
tree
2013-07-25
Alex
e
y Shvetsov
nb_kernel_sse4_1_double: clean up -
W
unuse
d
-pa
r
a
me
t
er
.
.
.
commit
|
commitdiff
|
tree
2013-07-25
Alexey Shvetsov
nb_kerne
l
_ss
e
2_d
o
uble: clean up -W
u
nused-param
e
ter
.
.
.
commit
|
commitdiff
|
tree
2013-07-25
Alex
e
y Shvetso
v
nb_
k
er
n
el
_
avx_256_double: c
l
ean u
p
-Wunused-parameter
.
.
.
commit
|
commitdiff
|
tree
2013-07-25
Al
e
xey Shvetsov
nb_kern
e
l_avx_128_fm
a
_dou
b
le:
c
lean up -
W
unused-
p
arameter
.
.
.
commit
|
commitdiff
|
tree
2013-07-25
Ale
x
ey Shvetsov
nb_
k
ernel_sse2_singl
e
: clean up -Wunused-parame
t
er
.
.
.
commit
|
commitdiff
|
tree
2013-07-25
Alexe
y
S
hvetsov
nb_kernel_
s
s
e
4_1_single: clean up -Wunused-para
m
eter
.
.
.
commit
|
commitdiff
|
tree
2013-07-25
Alexey Shvetsov
n
b_kernel_avx_128_fma_single: clean up -Wun
u
sed-parameter
.
.
.
commit
|
commitdiff
|
tree
2013-07-25
Alexey Shv
e
tsov
nb_kernel_avx_256_single:
c
l
e
an up -Wunused-paramet
e
r
.
.
.
commit
|
commitdiff
|
tree
2013-07-25
Mark
A
b
raham
Clarified logic in g_wha
m
commit
|
commitdiff
|
tree
2013-07-25
A
l
exey
S
hve
t
sov
nonb
o
n
d
ed
a
nd nb_kernel_c
:
clean up -W
u
nused-parameter
.
.
.
commit
|
commitdiff
|
tree
2013-07-25
Alexey Shvetso
v
mdli
b
: clean up -Wunused-
p
arameter warnings
commit
|
commitdiff
|
tree
2013-07-25
Teemu Murtola
A
dd
u
n
it
tests for sele
c
tion
position c
a
lculat
i
on
.
commit
|
commitdiff
|
tree
2013-07-24
Mark Abr
a
ham
Add fi
v
e new quotes
commit
|
commitdiff
|
tree
2013-07-24
T
e
emu
Murto
l
a
Fix
p
t
h
r
ead d
e
te
c
t
ion for GMoc
k
commit
|
commitdiff
|
tree
2013-07-24
Rola
n
d Schulz
Merge "Merge branch r
e
leas
e
-4
-
6 into mast
e
r"
commit
|
commitdiff
|
tree
2013-07-22
T
eemu Mu
r
tola
Convenience
m
eth
o
d
s f
o
r i
m
plem
e
nting main(
)
.
commit
|
commitdiff
|
tree
2013-07-22
Teemu M
u
rtola
I
mpro
v
e progr
a
m na
m
e
r
eport
i
ng
.
commit
|
commitdiff
|
tree
2013-07-21
Teemu
M
urtola
Unifo
r
m "g
e
n
e
ra
t
ed
b
y" information in outpu
t
f
i
l
e
s
.
commit
|
commitdiff
|
tree
2013-07-20
T
e
emu M
u
rtola
O
p
tions for contr
o
lling start
u
p output
.
commit
|
commitdiff
|
tree
2013-07-20
Teemu Murt
o
la
Be
less verbose wi
t
h program opt
i
ons
.
commit
|
commitdiff
|
tree
2013-07-19
Teemu Murto
l
a
Pre-emp
t
ive
l
y
f
ix some C++ w
a
rnings
.
commit
|
commitdiff
|
tree
2013-07-19
Teemu Murt
o
la
Uniform and
l
ess
verbose s
t
a
r
tup for a
l
l
binaries
.
commit
|
commitdiff
|
tree
2013-07-19
Teemu M
u
rtola
E
xtract Do
x
ygen comments
w
ithin #ifdef __cplu
s
p
lus
.
commit
|
commitdiff
|
tree
2013-07-17
Tee
m
u
M
urtola
Support for st
o
ring multipoint analysi
s
data
.
commit
|
commitdiff
|
tree
2013-07-17
D
a
v
id va
n
der Spoel
A
d
ded
ci
t
ation
t
o free volum
e
paper
.
commit
|
commitdiff
|
tree
2013-07-14
Mark Ab
r
aham
Fixed
p
ossibl
e
derefe
r
ence
o
f
null pointer
commit
|
commitdiff
|
tree
2013-07-11
Mark Abraham
Fixed typos in #include guard #
d
efines
commit
|
commitdiff
|
tree
2013-07-09
Ma
r
k Abraham
Re
m
ove orp
h
a
n CMake file
commit
|
commitdiff
|
tree
2013-07-07
Mark Abraham
Fixed minor ad
m
in issue
s
commit
|
commitdiff
|
tree
2013-07-05
Mark Abra
h
a
m
Bump version afte
r
4
.
6
.
3 release
commit
|
commitdiff
|
tree
2013-07-03
Teemu
M
urtola
S
p
lit AnalysisD
a
taStorageFram
e
into two
.
commit
|
commitdiff
|
tree
2013-07-03
Teemu Murtola
Switch re
m
ainin
g
main
(
) functions and
c
opyri
t
e
.
c to
.
.
.
commit
|
commitdiff
|
tree
2013-07-03
Teemu
M
urto
l
a
Re
m
ove
g_hig
h
way and vbox
.
c
.
commit
|
commitdiff
|
tree
2013-07-03
Tee
m
u
Murtola
Further c
o
pyrite
.
h c
l
e
a
nup
.
commit
|
commitdiff
|
tree
2013-07-01
Mark Abraham
Corr
e
c
ted defini
t
ion of EEL_USER
commit
|
commitdiff
|
tree
2013-07-01
San
d
e
r Pron
k
Comp
r
ehensive
h
w
i
nfo structure concurrency fix
.
commit
|
commitdiff
|
tree
2013-06-30
T
e
emu Murt
o
la
Script for
running uncru
s
tify for m
o
difi
e
d files
.
commit
|
commitdiff
|
tree
2013-06-28
J
ustin Lemku
l
Mino
r
tweak
s
to qm_orca
.
c
commit
|
commitdiff
|
tree
2013-06-28
J
u
s
t
in L
e
mk
u
l
Fixe
s
to conf
i
g
.
h
.
cmakein to set
GMX_QMMM_ORC
A
.
commit
|
commitdiff
|
tree
2013-06-27
Teemu
Murt
o
la
More flexible p
o
siti
o
n input for nbsearch ro
u
tines
.
commit
|
commitdiff
|
tree
2013-06-27
Te
e
mu
Murtola
C++-ify analys
i
s
n
bs
e
arch
more
.
commit
|
commitdiff
|
tree
2013-06-27
Teemu Murto
l
a
Remove C
API for analysis neighborhoo
r
se
a
rch
.
commit
|
commitdiff
|
tree
2013-06-27
Teemu Mu
r
tola
Better concur
r
e
ncy support for ana
l
ysis nb
s
earch
.
commit
|
commitdiff
|
tree
2013-06-27
Teemu Mu
r
to
l
a
Fi
x
an
a
lysis neighbor
h
ood search for 2D/screw P
B
C
.
commit
|
commitdiff
|
tree
2013-06-27
Szilard Pall
Adapt
e
d clang-AMD-FMA
worka
r
ound for both C and C++
commit
|
commitdiff
|
tree
2013-06-26
Roland
S
chulz
Remove hack
to
support
o
ld
v
ersi
o
n tpr version 80
commit
|
commitdiff
|
tree
2013-06-25
Mark
A
bra
h
am
F
i
xed #include of
h
eade
r
for atomics on
K
-comp
u
ter
commit
|
commitdiff
|
tree
2013-06-25
J
e
ff Hammond
Fix declaration that
X
LC
r
ejecte
d
commit
|
commitdiff
|
tree
2013-06-25
Szilard Pall
added C
U
DA compiler fl
a
gs to version head
e
r
commit
|
commitdiff
|
tree
2013-06-24
Teemu Murt
o
l
a
Clean up
copyrite
.
*
.
commit
|
commitdiff
|
tree
2013-06-24
Te
e
mu
M
urtola
Move FF
T
routines to
s
r
c
/gr
o
macs/
f
ft/
.
commit
|
commitdiff
|
tree
2013-06-24
T
e
emu Murtola
Restructur
e
AnalysisDa
t
a
unit tests
.
commit
|
commitdiff
|
tree
2013-06-24
Te
e
mu
Murt
o
l
a
More flexible input
da
t
a for an
a
lysisdata
tests
.
commit
|
commitdiff
|
tree
2013-06-20
B
e
r
k Hess
fixed SD and BD i
n
t
egr
a
tor OpenMP performance
commit
|
commitdiff
|
tree
2013-06-20
Michael Shirts
F
i
xi
n
g a prob
l
em wh
e
n dhdl and replex ar
e
not multiples
commit
|
commitdiff
|
tree
2013-06-20
Berk Hess
flops ta
b
le no
w
repor
t
s C
U
DA analytica
l
Ewald
commit
|
commitdiff
|
tree
2013-06-17
Teemu
Mu
r
tola
Add unit tests for
select
i
on index mapping
.
commit
|
commitdiff
|
tree
2013-06-17
Teemu Murto
l
a
Uniform initi
a
lization
for analysisdata
t
e
s
t
s
.
commit
|
commitdiff
|
tree
2013-06-17
T
e
emu Murtola
Sepa
r
ate
topology handl
i
ng in se
l
ection
te
s
ts
.
commit
|
commitdiff
|
tree
2013-06-14
Teemu Murtola
Improve reference da
t
a checks agai
n
st
same
d
ata
.
commit
|
commitdiff
|
tree
2013-06-14
David va
n
der Spoel
New analys
i
s
tool to com
p
ut
e
the fre
e
vol
u
me and
total
.
.
.
commit
|
commitdiff
|
tree
2013-06-14
Be
r
k Hess
fi
x
e
d
minor g_bar outp
u
t issues
commit
|
commitdiff
|
tree
2013-06-13
Teemu Murtola
Added abilit
y
to use
cppcheck from the
c
ommand
li
n
e
.
commit
|
commitdiff
|
tree
2013-06-13
M
ark Abraha
m
Remove
unused variables
commit
|
commitdiff
|
tree
2013-06-12
Teemu Murtola
Better
averaging for analysis data modu
l
es
.
commit
|
commitdiff
|
tree
2013-06-11
Teemu Murtola
Mov
e
wman
.
* to src/
g
romacs/onlin
e
h
elp/
.
commit
|
commitdiff
|
tree
2013-06-07
Peter Kasson
Fixes syntax for FAHCO
R
E in
CMakeLists
.
txt
.
commit
|
commitdiff
|
tree
2013-06-07
Pedro
L
ac
e
rda
A
d
d
a GMX_NO_CR
E
D
I
TS
variable to no
t
sh
o
w
credits
commit
|
commitdiff
|
tree
2013-06-06
Pedro Lacerda
Various fi
x
e
s
for genion
commit
|
commitdiff
|
tree
2013-06-05
Berk
Hess
fixed DD inte
r
n
al st
a
te corruption
with energy minimization
commit
|
commitdiff
|
tree
2013-06-04
S
a
nder
Pronk
Fi
x
ed i
n
c
o
nsist
e
n
t
locality_order
a
rra
y
f
o
r
t
hread
.
.
.
commit
|
commitdiff
|
tree
2013-06-04
Sand
e
r Pronk
Fixed deadlock on Mac O
S
X during threa
d
a
f
f
inity check
.
commit
|
commitdiff
|
tree
2013-06-04
Teemu Mu
r
t
o
l
a
S
plit cmake
t
hre
a
d de
t
ectio
n
i
n
t
o co
r
e
t
hr
e
a
d
and thread_mpi
.
commit
|
commitdiff
|
tree
2013-05-30
Teemu Murtola
Only bu
i
ld
base thread
s
u
pport with
G
M
X
_THREAD_MPI
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
Mark Abraham
Merge "Me
r
g
e branch 'release-4-6'"
commit
|
commitdiff
|
tree
2013-05-30
Szilárd Pá
l
l
f
ix unnecessary switch to polling
G
P
U
wait
commit
|
commitdiff
|
tree
2013-05-30
Sz
i
lard Pall
fix
t
hread-safety issue in affinity layout detecti
o
n
commit
|
commitdiff
|
tree
2013-05-30
S
z
i
l
ar
d
P
all
a
dd workaround fo
r
clang on AM
D
with FM
A
commit
|
commitdiff
|
tree
2013-05-30
Justin Lemkul
Added GROMOS96
5
4A7
f
orce field
f
i
les
.
commit
|
commitdiff
|
tree
2013-05-30
Szilar
d
Pall
f
i
x
t
hread
offset
+ stride check
commit
|
commitdiff
|
tree
2013-05-30
Micha
e
l Shirts
F
i
x
i
ng the c
o
nstraint
d
hdl term in s
h
ake
commit
|
commitdiff
|
tree
2013-05-30
D
avi
d
van der Spoel
Fixes #119
4
error reading 4
.
5
.
5 tpr files wit
h
dih
r
es
commit
|
commitdiff
|
tree
2013-05-30
M
a
r
k Ab
r
ah
a
m
Work ar
o
un
d
fo
r
correct treatment of al
l
-vs-all
commit
|
commitdiff
|
tree
2013-05-28
Carsten Ku
t
zner
Fi
x
ed c
a
l
culation of
slab buffer size f
o
r
flexible
.
.
.
commit
|
commitdiff
|
tree
2013-05-28
Teemu Murtola
Fi
x
an error in sele
c
t
ion
o
nline help
.
commit
|
commitdiff
|
tree
2013-05-28
Carst
e
n Kutzner
F
ix for a rar
e
condition
in fle
x
ible rotat
i
on potentials
.
commit
|
commitdiff
|
tree
2013-05-25
Mark
A
braham
Make FFT detect
i
on quieter
w
hen nothing is changing
commit
|
commitdiff
|
tree
2013-05-24
Sand
e
r Pronk
F
i
xe
d
a potential r
a
ce condit
i
on in tMP
I
_
Thread_create()
commit
|
commitdiff
|
tree
2013-05-22
Teemu Murtola
A
dd a
few sequenc
e
d
i
agrams to Do
x
ygen docs
.
commit
|
commitdiff
|
tree
next