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Converted fft files to C++.
2014-09-09
Rossen Ap
o
sto
l
ov
Converted f
f
t
f
iles to C++
.
commit
|
commitdiff
|
tree
2014-09-08
Teemu Mur
t
ola
Support cus
t
om default extension for FileNameOption
commit
|
commitdiff
|
tree
2014-09-08
Teem
u
Murtola
Remove unnecessa
r
y exten
s
ions
i
n
t
_filenm defaults
commit
|
commitdiff
|
tree
2014-09-07
Tee
m
u Murtola
More consistent
d
e
f
ault
h
a
n
dlin
g
for String
O
ption
commit
|
commitdiff
|
tree
2014-09-07
Teemu
M
urtola
Update temp
l
ate/README
commit
|
commitdiff
|
tree
2014-09-07
R
oland
Schul
z
Rem
o
v
e some include order depen
d
encies
commit
|
commitdiff
|
tree
2014-09-07
Roland
S
chulz
Fix build for external bo
o
st
1
.
56
.
0
commit
|
commitdiff
|
tree
2014-09-07
Roland
S
chu
l
z
Simplify AV
X
integ
e
r load/sto
r
e
commit
|
commitdiff
|
tree
2014-09-05
Teemu Murtola
An
o
ther
batch of added
c
onfig
.
h
commit
|
commitdiff
|
tree
2014-09-05
Teemu Murtola
M
a
k
e doc
-
c
heck
fail the build on
w
arnings
commit
|
commitdiff
|
tree
2014-09-05
Teemu Mu
r
tola
Merge
"
Merge
r
elease-5
-
0 into mas
t
er"
commit
|
commitdiff
|
tree
2014-09-04
Roland Schulz
Sl
i
ght simplifcation of 2xnn
commit
|
commitdiff
|
tree
2014-09-04
Teemu M
u
rtola
Ma
k
e d
o
c-chec
k
silent for
in-source b
u
ild
commit
|
commitdiff
|
tree
2014-09-04
Teemu M
u
rtola
Merge "Mer
g
e rel
e
ase-5-0 into master"
commit
|
commitdiff
|
tree
2014-09-04
Erik
Lindahl
K-compute
r
sp
e
cific m
o
dificat
i
o
ns
commit
|
commitdiff
|
tree
2014-09-04
Christoph
J
unghans
cmake:
miss
i
ng q
u
ote
commit
|
commitdiff
|
tree
2014-09-03
Erik
Lindahl
Fi
x
ed sc_powe
r
==48 cras
h
in
sin
g
le p
r
ecisi
o
n
commit
|
commitdiff
|
tree
2014-09-03
Mar
k
Abraham
Fi
x
m
i
s
-
use
o
f fabs
in LAPACK
commit
|
commitdiff
|
tree
2014-09-03
Mar
k
Abraha
m
M
o
re hac
k
ing to get the template to de
t
ect and bui
l
d
commit
|
commitdiff
|
tree
2014-09-03
R
o
la
n
d Schulz
Fi
x
t
hat TNG tests were not run
commit
|
commitdiff
|
tree
2014-09-03
Erik
Lin
d
ahl
F
i
xed pre
p
rocess
o
r error for AVX_128_FMA simd
commit
|
commitdiff
|
tree
2014-09-02
Erik Lindahl
Fi
x
f
ormatting of fatal err
o
r
s
in g_bar
commit
|
commitdiff
|
tree
2014-09-02
Rola
n
d
S
chulz
Fix PRINT
_
ALLOC
_
KB outpu
t
commit
|
commitdiff
|
tree
2014-09-02
M
agnus Lundborg
T
NG Fix for GMX_DOUBLE bui
l
ds and where ZLI
B
is
n
ot
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lundborg
F
i
x data block length whe
n
uncompressing TNG data
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundborg
TNG: Handle large
f
iles on 3
2
bit systems
.
commit
|
commitdiff
|
tree
2014-09-01
J
usti
n
Lemkul
U
pda
t
ed x-axi
s
label fo
r
g_wha
m
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundbo
r
g
When writing TNG
include file closing
in wallcy
c
le
.
commit
|
commitdiff
|
tree
2014-09-01
Mark
Abraham
Fix and document issues wit
h
t
emp
l
ate
.
c
p
p
commit
|
commitdiff
|
tree
2014-09-01
Mar
k
Abra
h
am
M
erge "Merge branch release-4-6 into releas
e
-5-0" int
o
.
.
.
commit
|
commitdiff
|
tree
2014-09-01
Mark Abraha
m
Fi
x
es and up
d
ates to BlueGen
e
/Q su
p
port
commit
|
commitdiff
|
tree
2014-09-01
Mark Abraham
Merge "Merge bra
n
c
h
rel
e
ase-4-6 into release
-
5
-
0
" int
o
.
.
.
commit
|
commitdiff
|
tree
2014-08-31
Er
i
k L
i
ndahl
A
dded negat
i
ve zer
o
prepr
o
cessor const
a
nts
commit
|
commitdiff
|
tree
2014-08-28
Berk He
s
s
Fixe
d
two PME
i
ssues wit
h
MPI+OpenMP
commit
|
commitdiff
|
tree
2014-08-24
Berk Hess
Initialize unused velocity constrain
t
c
omponents
commit
|
commitdiff
|
tree
2014-08-24
Te
e
mu Murtola
Improve analysi
s
nbsearch gr
i
d m
a
pping
commit
|
commitdiff
|
tree
2014-08-23
Mark Abr
a
ham
U
nif
y
documentation
f
or web
p
age build
commit
|
commitdiff
|
tree
2014-08-22
Mark
A
braham
F
i
x zlib usage
w
ith
T
NG
commit
|
commitdiff
|
tree
2014-08-21
Magnu
s
Lundb
o
r
g
Fixed TNG me
m
ory
a
lignment problem and reset pointer
s
.
commit
|
commitdiff
|
tree
2014-08-21
Mark A
b
ra
h
am
Fix mis-u
s
e
o
f f
a
bs i
n
LAP
A
CK
commit
|
commitdiff
|
tree
2014-08-20
E
rik Lind
a
h
l
A
d
d _GN
U
_SOURCE=1 to find clon
e
() wit
h
PGI
commit
|
commitdiff
|
tree
2014-08-20
Roland Schul
z
Change err
o
r
t
o warning for missing OMP_NUM_THREADS
commit
|
commitdiff
|
tree
2014-08-20
E
ri
k
Lin
d
a
h
l
Fix
matrix poi
n
ter derefe
r
e
nce
b
ug in
u
pdat
e
.
c
commit
|
commitdiff
|
tree
2014-08-20
Eri
k
Lindahl
Enable SIMD register cal
l
ing c
o
nve
n
tion
with
g
m
x
_
simdcal
l
commit
|
commitdiff
|
tree
2014-08-20
Erik
Lindahl
Add cy
c
l
e counte
r
s
for 6
4
-b
i
t ARM
commit
|
commitdiff
|
tree
2014-08-20
Erik
L
i
ndahl
Shor
t
en
plugin co
n
figura
t
ion messa
g
e
commit
|
commitdiff
|
tree
2014-08-17
R
o
land S
c
hulz
Re
m
ove ch
e
ck that
a
uto-g
e
ne
r
a
t
ed
f
iles exist
commit
|
commitdiff
|
tree
2014-08-17
Erik Lindahl
F
i
x
Por
t
land co
m
pile
r
warnings
commit
|
commitdiff
|
tree
2014-08-17
Berk Hess
Halve
d
the cost of the pull
co
m
munica
t
ion
commit
|
commitdiff
|
tree
2014-08-17
Roland Schul
z
Don't b
u
il
d
tests until they are run
commit
|
commitdiff
|
tree
2014-08-17
R
olan
d
Schulz
Us
e
f
ull path
f
o
r
legacyheaders
commit
|
commitdiff
|
tree
2014-08-16
Mark Abraha
m
Fix gmx tune_pm
e
wi
t
h
L
J-P
M
E
commit
|
commitdiff
|
tree
2014-08-16
M
ar
k
Abraham
Fi
x
wallcycle counting wi
t
h md-vv, sd a
n
d sd2
commit
|
commitdiff
|
tree
2014-08-16
Te
e
mu
Murtola
Disable analysisdata gener
i
c t
e
sts if not co
m
pilable
commit
|
commitdiff
|
tree
2014-08-14
Berk
H
ess
Correcte
d
SIMD ma
t
h overflow documentation
commit
|
commitdiff
|
tree
2014-08-13
Teemu Murtola
Use nati
v
e CMa
k
e
mechanism
f
or find_pack
a
ge(GROMACS)
commit
|
commitdiff
|
tree
2014-08-13
Teemu Mu
r
t
o
l
a
R
e
organize CM
a
ke
v
ersion informa
t
ion man
a
gement
commit
|
commitdiff
|
tree
2014-08-11
Roland
Schulz
Move some verlet head
e
rs to mdlib
commit
|
commitdiff
|
tree
2014-08-11
Ma
r
k
Abrah
a
m
Add depressing quote
commit
|
commitdiff
|
tree
2014-08-11
Stefan Fleischmann
Avoid stack overflow on Wind
o
ws with
CM
a
ke > 2
.
8
.
1
0
.
2
commit
|
commitdiff
|
tree
2014-08-10
Er
i
k
Linda
h
l
I
m
p
r
o
ve
Gro
m
acs porta
b
ility
commit
|
commitdiff
|
tree
2014-08-10
Erik Lin
d
ahl
Replace __L
P
6
4
__ with ch
e
ck for po
i
nter si
z
e
commit
|
commitdiff
|
tree
2014-08-10
Ber
k
Hes
s
A
d
ded checks
f
or TPI + Verlet scheme
commit
|
commitdiff
|
tree
2014-08-10
Roland Schulz
Check MD5
s
um for
r
egress
i
ont
e
s
t
commit
|
commitdiff
|
tree
2014-08-07
Erik Lindahl
Fix portability iss
u
e with ArrayRef
i
n
itialize
r
over
l
o
a
ding
commit
|
commitdiff
|
tree
2014-08-07
Erik Lindahl
Changed nam
e
s
o
f
test fi
l
es t
o
a
v
oid
F
ujits
u
co
m
pil
e
r bug
commit
|
commitdiff
|
tree
2014-08-05
Berk
H
ess
Fix hang with L
J
-P
M
E and empty domains
commit
|
commitdiff
|
tree
2014-08-05
Rol
a
nd Schulz
W
o
r
ka
r
ound for ICC 14
commit
|
commitdiff
|
tree
2014-08-01
Erik Li
n
d
a
hl
Ad
d
ed tests for denormal and underflow fo
r
simd exp()
commit
|
commitdiff
|
tree
2014-07-31
T
eemu
M
u
rtola
M
e
rge
"Merge
r
ele
a
se-5-0 into m
a
ster"
commit
|
commitdiff
|
tree
2014-07-31
Roland Schulz
Replace mo
s
t strdup with
g
m
x_st
r
dup
commit
|
commitdiff
|
tree
2014-07-29
M
a
rk Abraham
Converted
md_
s
upport
.
c to C++
commit
|
commitdiff
|
tree
2014-07-28
R
o
land Schul
z
Merge "Me
r
ge
r
e
l
e
ase-
5
-0 into master"
commit
|
commitdiff
|
tree
2014-07-28
Roland
S
chulz
Fix build o
f
binary package
commit
|
commitdiff
|
tree
2014-07-28
Roland Sch
u
l
z
Remove
R
andom123/f
e
a
t
ures
commit
|
commitdiff
|
tree
2014-07-27
Rol
a
nd
S
chu
l
z
Remove memtes
t
commit
|
commitdiff
|
tree
2014-07-25
Ro
l
and S
c
hulz
Workaround f
o
r ICC 14 bu
g
commit
|
commitdiff
|
tree
2014-07-24
Roland Schulz
Fix Cygwin+Shared-Libs+FF
T
W
commit
|
commitdiff
|
tree
2014-07-21
Roland
Schulz
Fix GMX_NONBONDED_N
U
M_THREA
D
S!=G
M
X_PA
I
R
S
EARCH_NU
M
_THREADS
commit
|
commitdiff
|
tree
2014-07-16
Mar
k
Abraham
Quie
t
g
cc-4
.
8 warnings abo
u
t unused results
commit
|
commitdiff
|
tree
2014-07-16
Teemu
Mu
r
t
ola
Fix HTML hel
p
and man pa
g
es for
c
o
mmands
with dash
e
s
commit
|
commitdiff
|
tree
2014-07-13
Erik
Lin
d
ahl
Avoid clang/32 optimiza
t
ion affecting I
E
EE
e
n
dian detect
i
on
commit
|
commitdiff
|
tree
2014-07-12
Teemu
Murtola
Make gmx_
n
ode_num
/
ran
k
safer
commit
|
commitdiff
|
tree
2014-07-11
Teemu Murt
o
la
Fix H
T
M
L
links
that contain
f
i
le extensions
commit
|
commitdiff
|
tree
2014-07-09
M
ark Abraha
m
Quieten repe
a
ted cm
a
ke runs
commit
|
commitdiff
|
tree
2014-07-09
Roland
S
chulz
A
d
d comments for code with race
c
onditi
o
n
commit
|
commitdiff
|
tree
2014-07-09
Ro
l
and Schulz
Fix Cygwin buil
d
commit
|
commitdiff
|
tree
2014-07-09
Roland S
c
hul
z
Remove a
l
l unn
e
c
e
ssar
y
HAVE_CO
N
FIG_H
commit
|
commitdiff
|
tree
2014-07-09
T
eemu Murtola
M
odul
e
depend
e
ncy
c
ycle chec
k
er for 'do
c
-
check'
commit
|
commitdiff
|
tree
2014-07-08
Erik Lindahl
Make IEEE754 check
m
o
re r
o
bu
s
t
commit
|
commitdiff
|
tree
2014-07-08
Teemu Murto
l
a
Remove PC
A
_QUIET
commit
|
commitdiff
|
tree
2014-07-08
Tee
m
u Murtola
Ad
d
ition
a
l index
g
r
oup checks for se
l
ecti
o
ns
commit
|
commitdiff
|
tree
2014-07-08
Teemu Mur
t
o
l
a
Clean up progra
m
na
m
e handlin
g
i
n oenv
commit
|
commitdiff
|
tree
2014-07-08
T
e
em
u
Murtola
Imp
r
ove
FileName
O
ption error han
d
ling
commit
|
commitdiff
|
tree
2014-07-08
Tee
m
u Murtola
Make se
l
ect
i
ons
ignore
\
r in
input
commit
|
commitdiff
|
tree
2014-07-08
Teemu M
u
rtola
Change some gm
x
_uniqu
e
_ptr t
o
s
ha
r
ed_ptr in
publi
c
.
.
.
commit
|
commitdiff
|
tree
2014-07-08
Mark Abrah
a
m
Remo
v
e
b
OK fro
m
MD loop
commit
|
commitdiff
|
tree
2014-07-08
Teemu Mur
t
ola
Move -debu
g
to cmd
l
i
ne
m
odulemanager
.
cpp
commit
|
commitdiff
|
tree
2014-07-07
Mark
A
b
r
a
h
am
Fix
t
arball and install, par
t
i
c
ula
r
ly for INST
A
LL
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lundborg
Fix b
u
g causing read
i
n
g
n
e
xt fr
a
me not to stop
.
commit
|
commitdiff
|
tree
next