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Replace our fftpack version with Numpy's version
2012-06-01
Roland Sc
h
ulz
Re
p
lace our
ff
t
p
ack version with Numpy's ve
r
s
i
on
commit
|
commitdiff
|
tree
2012-05-27
Roland
Schulz
Fix editconf real-bool
misusage
commit
|
commitdiff
|
tree
2012-05-27
Roland Sc
h
ulz
F
i
x Clang 3
.
1
warn
i
ng
commit
|
commitdiff
|
tree
2012-04-29
Rolan
d
S
chulz
Don't enab
l
e ASM if no
a
sm kernel
is
selected
commit
|
commitdiff
|
tree
2012-04-27
Rolan
d
Schulz
Remove checks
based on Generator
commit
|
commitdiff
|
tree
2012-04-11
Rol
a
nd S
c
hulz
Fix
that dir
e
ctory is not
mista
k
e
n f
o
r binary
commit
|
commitdiff
|
tree
2012-04-06
Roland Sch
u
lz
Fix domain decomposition setup
f
or >46k cores
commit
|
commitdiff
|
tree
2012-03-10
Ro
l
and S
c
hulz
Fi
x
typo
i
n Clang CFla
g
s
commit
|
commitdiff
|
tree
2012-03-04
Roland Schul
z
Mi
n
imal su
p
port for
Clang
commit
|
commitdiff
|
tree
2012-02-21
R
oland Schul
z
Us
e
G
i
t
s
erver
(
mirror) to avoid fetching
p
r
oblems
commit
|
commitdiff
|
tree
2012-02-05
Roland Schu
l
z
Fix
ICC on Windows Build
commit
|
commitdiff
|
tree
2012-02-01
M
a
r
k Abraham
Fixe
d
e
rror message to identify the cor
r
e
ct file
commit
|
commitdiff
|
tree
2012-01-31
Roland Schulz
Appen
d
al
l
ICC P
e
rf
o
rmance
flags only
to Re
l
ease Flags
commit
|
commitdiff
|
tree
2012-01-31
Roland Schulz
Fix signed/u
n
signed warnings
commit
|
commitdiff
|
tree
2012-01-18
Roland Schul
z
New approach for GerritBuild sc
r
i
pt
commit
|
commitdiff
|
tree
2011-12-15
R
oland Schul
z
Using MinSizeR
e
l conf
i
guration
a
nd Relea
s
e target on
.
.
.
commit
|
commitdiff
|
tree
2011-12-15
Rol
a
nd Schulz
Testing external BLAS
/
LAPACK
commit
|
commitdiff
|
tree
2011-12-15
Roland Schul
z
Using 2 cor
e
s per build on Window
s
commit
|
commitdiff
|
tree
2011-12-11
R
o
land Schulz
S
e
t
-DMPI only if
c
ompiled for FAH
commit
|
commitdiff
|
tree
2011-12-11
Roland Schulz
Fixing
M
SVC unsi
g
ned/signed wa
r
nings
commit
|
commitdiff
|
tree
2011-12-10
Roland
S
c
hulz
Run tests also on Windows
commit
|
commitdiff
|
tree
2011-12-09
Rola
n
d Schulz
O
nly check those atoms for PBC
which are part
o
f selectio
n
.
.
.
commit
|
commitdiff
|
tree
2011-12-03
Roland Schulz
Adding support for W
i
ndows build
an
d
different CMa
k
e
.
.
.
commit
|
commitdiff
|
tree
2011-11-30
Roland Sch
u
lz
A
dding Gerrit Bu
i
ld descrip
t
ion
commit
|
commitdiff
|
tree
2011-11-30
Rol
a
nd
Schulz
Removi
n
g
TestBuildAll tes
t
commit
|
commitdiff
|
tree
2011-11-28
R
olan
d
Sc
h
ulz
Fix FFTW
A
PI usage
commit
|
commitdiff
|
tree
2011-11-24
Rol
a
nd Schulz
Initialize
variables to mak
e
GCC 4
.
6 not
c
omplain
commit
|
commitdiff
|
tree
2011-11-24
Mark Abraham
Only analyse an
g
le tra
n
sition
s
f
o
r dihedr
a
l angles
commit
|
commitdiff
|
tree
2011-11-24
M
a
rk Abraham
Added pr
o
tective preprocessor directives
commit
|
commitdiff
|
tree
2011-10-14
Roland Schulz
cal
l
to gmx_
m
top_g
e
nerate_local_top is only required
.
.
.
commit
|
commitdiff
|
tree
2011-08-10
Roland S
c
h
ulz
Mak
e
sure
t
h
at ftell w
o
rks correctly f
o
r
files open
e
d
.
.
.
commit
|
commitdiff
|
tree
2011-05-15
R
olan
d
Sch
u
lz
c
o
rrec
t
ed typo: if(errno=EINVAL)
commit
|
commitdiff
|
tree
2011-02-04
R
o
land
S
chulz
using
set_mm_p
s
to make pgi hap
p
y
commit
|
commitdiff
|
tree
2010-11-08
Rol
a
nd Schul
z
making error
m
essage for
vmd
i
o clearer (bu
g
5
9
8)
commit
|
commitdiff
|
tree
2010-11-04
R
oland Schu
l
z
print more information i
n
case of lock err
o
r
commit
|
commitdiff
|
tree
2010-10-13
R
o
land Schulz
make sure
t
ha
t
the
M
AN
P
ATH is not s
e
t
to only
G
MXMANPATH
commit
|
commitdiff
|
tree
2010-10-11
Rola
n
d
Schulz
f
i
xed sp
e
lling
commit
|
commitdiff
|
tree
2010-10-08
Rola
n
d Sch
u
l
z
fixed locki
n
g of log file - b
r
oken by d750b9ce
commit
|
commitdiff
|
tree
2010-10-07
Ro
l
and Schulz
added a comment
abou
t
ass
u
mptions of a
l
ig
n
ed memory
commit
|
commitdiff
|
tree
2010-10-04
Roland Schulz
f
i
x broken check for dlopen (by Chr
i
s
to
p
h Junghans
.
.
.
commit
|
commitdiff
|
tree
2010-10-01
Ro
l
and Schulz
fix F
F
TW3 interfac
e
for non aligned memory
commit
|
commitdiff
|
tree
2010-09-30
Roland Schulz
made vmdio w
o
rk
w
i
th older api version (e
.
g
.
vm
d
1
.
.
.
commit
|
commitdiff
|
tree
2010-09-27
Roland
Schulz
incl
u
de "error
.
h" was
not neccessary and caused problems
.
.
.
commit
|
commitdiff
|
tree
2010-09-26
Roland Schulz
1
)
gmx_fio
_
see
k
was
not returning correct return value
.
.
.
commit
|
commitdiff
|
tree
2010-09-23
Roland Schulz
vm
d
i
o
r
ead the
b
ox b
u
t didn't
m
ark it
a
s
beein
g
r
e
ad
.
.
.
commit
|
commitdiff
|
tree
2010-09-19
Roland Sc
h
ulz
fix
e
d
box v
e
c
tor read in vm
d
io
commit
|
commitdiff
|
tree
2010-08-26
Roland Schulz
Revert "Parenthesis around compar
i
sons and no <= or
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Roland
S
chu
l
z
fi
x
logi
c
to
c
onvert GMX_INTEGER_BIG_ENDIAN to ARCH
_
IS_BIG_E
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Roland Schulz
Parenthesis arou
n
d comp
a
risons and no
<
=
or >= for xlc
commit
|
commitdiff
|
tree
2010-08-17
Roland Schulz
Use
a
lways D
I
R
_
SEPARATOR
commit
|
commitdiff
|
tree
2010-08-17
Roland Sc
h
u
l
z
Fix two
Windows
f
ut
i
l
b
ugs:
commit
|
commitdiff
|
tree
2010-08-17
R
o
l
and S
c
hulz
fixed spellin
g
mistake introduced b
y
303
d
4543
commit
|
commitdiff
|
tree
2010-08-06
R
o
la
n
d
Schulz
Me
r
ge branch 'release-
4
-
5
-p
a
t
c
hes' of
ssh://git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-08-06
R
ol
a
nd Schulz
c
l
e
anup: GMX_CG
_
I
NNERLOOP isn't
use
d
an
y
more
commit
|
commitdiff
|
tree
2010-08-01
Rol
a
nd Schulz
include
sys/types before reg
e
x for broken r
e
g
ex
.
h
commit
|
commitdiff
|
tree
2010-08-01
Roland Schulz
f
i
x sp
e
ll
i
n
g e
t
c ep
c
commit
|
commitdiff
|
tree
2010-08-01
Roland
S
ch
u
l
z
added missing in
i
tial
i
zation
commit
|
commitdiff
|
tree
2010-07-03
R
o
l
a
n
d
S
c
hulz
runtim
e
is onl
y
availa
b
le on PP maste
r
(si
m
maste
r
)
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Rol
a
nd S
c
hulz
inti
a
li
z
ing st
r
ucts (to avoid valgrind error messages)
commit
|
commitdiff
|
tree
2010-07-02
Roland Schulz
I
n
i
t
ialize
F
FT
data
.
So that Va
l
grin
d
doesn't complain
commit
|
commitdiff
|
tree
2010-05-11
Roland Schulz
un
d
o
(a
c
cidential) cha
n
ge to FFTW_PATIENT
commit
|
commitdiff
|
tree
2010-05-11
Roland Schulz
using sta
n
dard GMX names f
o
r real
/
complex
commit
|
commitdiff
|
tree
2010-05-10
R
oland Schulz
fixed retu
r
n for gmx_ff
t
_many_1d*
commit
|
commitdiff
|
tree
2010-05-10
Roland Schul
z
Merge branch 'master' of git
@
git
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-10
Roland Schulz
ignore Eclipse project files
commit
|
commitdiff
|
tree
2010-05-10
Roland
Schulz
always define MPI_Comm, M
P
I_Request,
MP
I
_
G
roup
to avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
Roland
Schulz
u
s
e
gmx_a
l
loc_ali
g
n
ed f
o
r f
f
t data
commit
|
commitdiff
|
tree
2010-03-16
Rol
a
n
d
Schulz
Co
m
piles
n
ow in serial
commit
|
commitdiff
|
tree
2010-03-16
Ro
l
and Schulz
+ Removed all FFTW
d
ep
e
ndencies o
f
FFT5D
commit
|
commitdiff
|
tree
2010-03-16
Ro
l
and Sc
h
ulz
cal
l
ing g
m
x_f
f
t for
1
D FFTs instead of direct
l
y calli
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-03-15
Roland Schulz
directly
call fftw for serial
c
ase
commit
|
commitdiff
|
tree
2010-03-15
Roland
S
c
h
ulz
removed memcpy for both no-MPI a
n
d 1
D
decomposition
commit
|
commitdiff
|
tree
2010-03-08
Roland
S
chulz
c++ fixes
commit
|
commitdiff
|
tree
2010-03-08
R
o
land
Schu
l
z
checki
n
g
whether dlopen
i
s wo
r
k
i
ng with static librar
y
.
.
.
commit
|
commitdiff
|
tree
2010-03-07
Roland Schulz
M
e
rge branch 'maste
r
' of git@git
.
g
romacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-03-02
R
o
land Sc
h
ulz
Merg
e
branch 'rel
e
ase-4-0-patches'
commit
|
commitdiff
|
tree
2010-02-25
Roland Schul
z
error m
e
s
s
age
for
-
fit ro
t
+trans
-pbc
commit
|
commitdiff
|
tree
2010-02-25
Rola
n
d Schul
z
error m
e
ssage for -fi
t
rot+trans -p
b
c
commit
|
commitdiff
|
tree
2010-02-08
Roland
S
chu
l
z
fi
x
to FLT
_
E
P
SILON
commit
|
commitdiff
|
tree
2010-02-08
Rola
n
d Schulz
Mer
g
e br
a
nch '2dpm
e
' of git@git
.
grom
a
cs
.
org:gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-02-08
Roland Schulz
f
ixed C89 er
r
os, FLT_EPSILON
(
t
hanks
Peter
)
commit
|
commitdiff
|
tree
2010-01-18
Ro
l
and Schulz
corr
e
cted: open
i
ng
b
inary file with rb+ instead of r+
commit
|
commitdiff
|
tree
2010-01-17
Roland Schulz
smal
l
fi
x
for using with
fftw trans
p
ose
commit
|
commitdiff
|
tree
2010-01-14
R
o
l
a
nd Sc
h
ulz
Merge branch '2dpme' of git@git
.
grom
a
cs
.
org:gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-01-14
Roland S
c
hul
z
upda
t
ed co
m
ment
s
commit
|
commitdiff
|
tree
2010-01-14
Rola
n
d Schulz
reduce
d
co
m
muni
c
ation an
d
FF
T
to amou
n
t required
commit
|
commitdiff
|
tree
2010-01-13
Rolan
d
S
c
hulz
Me
r
ge branch 't
m
p'
i
n
t
o 2dp
m
e
commit
|
commitdiff
|
tree
2010-01-13
Roland Schu
l
z
imp
r
oved debugging
o
ut
p
ut
commit
|
commitdiff
|
tree
2010-01-12
Ro
l
and Schulz
update
d
a
c
o
m
m
ent t
o
reflect
a
earlier chang
e
commit
|
commitdiff
|
tree
2010-01-07
Roland
S
c
hul
z
fixed a bu
g
in
fft5d only
effecting
e
xterna
l
test pr
o
g
r
ams
commit
|
commitdiff
|
tree
2010-01-07
R
oland
Schulz
made evend
i
st compile
t
ime option als
o
i
n
ff
t
5d
commit
|
commitdiff
|
tree
2010-01-07
R
o
land
Sc
h
ulz
M
e
r
ge branc
h
'2dpme'
of
g
it
@
git
.
gromacs
.
org:gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-01-05
Rolan
d
Schulz
equally d
i
str
i
bu
t
e grid lines if not divisable
commit
|
commitdiff
|
tree
2010-01-05
Roland Schulz
Und
o
Michael
'
s ac
c
idental co
m
mits with:
commit
|
commitdiff
|
tree
2009-12-30
R
o
lan
d
S
c
hulz
made ff
t
5d compile out
s
ide of GRO
M
ACS ag
a
in
commit
|
commitdiff
|
tree
2009-12-16
Roland Schulz
Merg
e
commit
'
origin/m
a
ste
r
' i
n
t
o 2dpme
commit
|
commitdiff
|
tree
2009-12-16
Ro
l
and Schu
l
z
Added C
M
ak
e
c
ode
t
o enable option of buildin
g
"old
.
.
.
commit
|
commitdiff
|
tree
2009-12-15
Roland Schulz
Merge branch '2dpme'
o
f git@git
.
gromacs
.
o
r
g:gromacs
.
.
.
commit
|
commitdiff
|
tree
2009-12-15
R
o
land
Schulz
Restored 4?? x86_64_sse kerne
l
s (need
e
d
f
or FAH
)
.
Ins
t
ead
.
.
.
commit
|
commitdiff
|
tree
2009-12-11
Roland Schulz
A
d
ded CMake code
t
o ena
b
le option
o
f b
u
ilding "
o
l
d
.
.
.
commit
|
commitdiff
|
tree
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