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Fix that directory is not mistaken for binary
2012-04-11
Roland Schu
l
z
F
ix that directory
i
s no
t
mista
k
en
for binary
commit
|
commitdiff
|
tree
2012-04-06
Roland Sc
h
ulz
Fix domain decompositio
n
setup fo
r
>
4
6k cores
commit
|
commitdiff
|
tree
2012-04-03
Roland Schulz
Mer
g
e "Fixes p
r
oblems w
i
th g_msd
and g_energ
y
"
into
.
.
.
commit
|
commitdiff
|
tree
2012-03-10
Roland Schulz
Fix typo in Clang CFlags
commit
|
commitdiff
|
tree
2012-03-04
R
o
land Schulz
Minimal support for
Clang
commit
|
commitdiff
|
tree
2012-02-21
Roland Sc
h
ulz
Use Git server (mi
r
ror) t
o
avoid
f
e
t
ching problems
commit
|
commitdiff
|
tree
2012-02-05
Roland Schulz
F
ix
ICC on Wind
o
ws B
u
ild
commit
|
commitdiff
|
tree
2012-01-31
Rola
n
d Schulz
Rev
e
rt "Fix ICC on Win
d
ows Bui
l
d"
commit
|
commitdiff
|
tree
2012-01-31
Roland Schulz
A
ppen
d
all ICC
Pe
r
for
m
ance flags only to
R
eleas
e
Flags
commit
|
commitdiff
|
tree
2012-01-31
Roland Schu
l
z
Fix signed/
u
ns
i
gne
d
warn
i
ngs
commit
|
commitdiff
|
tree
2012-01-31
R
o
l
and
Schul
z
Fix I
C
C on
W
indows Buil
d
commit
|
commitdiff
|
tree
2012-01-25
Roland Schulz
Me
r
ge
"
New approach
for
GerritBuild
script
"
into r
e
lease
.
.
.
commit
|
commitdiff
|
tree
2012-01-18
R
oland Sch
u
l
z
New appro
a
ch f
o
r GerritBuil
d
sc
r
ipt
commit
|
commitdiff
|
tree
2011-12-27
Roland
Schulz
Merge "Added
-dhdl to tpr file list, f
i
xe
s
#
8
55" int
o
.
.
.
commit
|
commitdiff
|
tree
2011-12-20
Roland Sch
u
lz
Merg
e
"Using MinSizeRel confi
g
urati
o
n a
n
d Release ta
r
get
.
.
.
commit
|
commitdiff
|
tree
2011-12-20
Ro
l
and Schulz
Merge
c
hanges
Iaf4
c
56b7,Ibab
e
d87f into release-4-5
.
.
.
commit
|
commitdiff
|
tree
2011-12-15
Roland
S
chulz
Using
M
inSizeRel co
n
fi
g
uration and R
e
lease target on
.
.
.
commit
|
commitdiff
|
tree
2011-12-15
Roland Schulz
T
est
i
ng exte
r
nal
B
LAS/LAPACK
commit
|
commitdiff
|
tree
2011-12-15
R
o
land
Sch
u
lz
Using 2 c
o
res per buil
d
o
n Windows
commit
|
commitdiff
|
tree
2011-12-14
Roland Schu
l
z
Merge "Re-fixed static li
n
king of maths
l
i
b
raries under
.
.
.
commit
|
commitdiff
|
tree
2011-12-13
Roland S
c
hu
l
z
Merge "Rel
a
xed some assumptions abou
t
trajectory time
s
.
.
.
commit
|
commitdiff
|
tree
2011-12-11
Roland Schulz
Merge
"
Se
t
-DMPI
only if c
o
mpiled for FAH" into r
e
lease
.
.
.
commit
|
commitdiff
|
tree
2011-12-11
Rola
n
d
S
chulz
S
et -DMP
I
o
n
l
y
i
f
compile
d
for
F
AH
commit
|
commitdiff
|
tree
2011-12-11
R
o
land Schulz
Fix
i
ng MSVC unsigned/signed warnings
commit
|
commitdiff
|
tree
2011-12-10
Roland S
c
hulz
Run
t
ests also on
W
ind
o
w
s
commit
|
commitdiff
|
tree
2011-12-09
Roland
S
chulz
Only che
c
k those atom
s
f
o
r PB
C
which are
part of selection
.
.
.
commit
|
commitdiff
|
tree
2011-12-08
Roland Schulz
Merge "Fix
s
elect
i
on par
s
ing
i
n double p
r
ecision
.
"
.
.
.
commit
|
commitdiff
|
tree
2011-12-08
Ro
l
a
nd
S
c
h
ulz
Merge "Avoid possib
l
e warnings
if
H
UGE_
V
AL != infinity
.
.
.
commit
|
commitdiff
|
tree
2011-12-03
Roland
Schulz
Adding
s
uppor
t
for Windows build and d
i
ffere
n
t CMake
.
.
.
commit
|
commitdiff
|
tree
2011-11-30
Roland
Schulz
Add
i
ng Ge
r
rit Build descrip
t
ion
commit
|
commitdiff
|
tree
2011-11-30
Roland Schulz
R
e
moving T
e
stBuildAll test
commit
|
commitdiff
|
tree
2011-11-28
Roland Schulz
F
ix FFTW A
P
I usage
commit
|
commitdiff
|
tree
2011-11-27
Roland Schulz
M
erge "Initialize variabl
e
s t
o
make
G
CC
4
.
6 n
o
t
complain
.
.
.
commit
|
commitdiff
|
tree
2011-11-24
Roland Schulz
Initialize variable
s
to make
GCC 4
.
6 not
co
m
plain
commit
|
commitdiff
|
tree
2011-11-24
R
o
land Sc
h
ulz
Mer
g
e "Fixed g
_
angle -f -or to
c
o
py times from -f to
.
.
.
commit
|
commitdiff
|
tree
2011-10-14
Roland
Schulz
call to gm
x
_mtop_gener
a
te_loca
l
_top i
s
only
re
q
uired
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Roland
Schulz
Merge "fixed gro
m
pp issue with de
c
oupling an
d
virtua
l
.
.
.
commit
|
commitdiff
|
tree
2011-08-23
Roland Schu
l
z
Merge
"
F
i
x
e
d g_disre dereferencin
g
c
r
" into re
l
ease
.
.
.
commit
|
commitdiff
|
tree
2011-08-23
Roland Schulz
Merge "Typo fix"
i
nto re
l
e
a
se-4-5-patch
e
s
commit
|
commitdiff
|
tree
2011-08-23
Ro
l
and Schulz
Merge "
f
ixed
operati
o
n
o
n closed file struc
t
ure i
n
.
.
.
commit
|
commitdiff
|
tree
2011-08-23
Roland
Schulz
Me
r
ge "fixed possible
i
nfinite l
o
o
p
w
hen
readi
n
g atom
.
.
.
commit
|
commitdiff
|
tree
2011-08-11
Roland Schulz
Merge
"
remo
v
ed
n
pmen
o
des
mism
a
tch warn
i
ng
in r
e
ad_ch
e
ckpoint
.
.
.
commit
|
commitdiff
|
tree
2011-08-10
Roland Schulz
Make
s
ure
that f
t
e
l
l
works correctly for files opened
.
.
.
commit
|
commitdiff
|
tree
2011-05-15
Rola
n
d Sc
h
u
lz
corrected typo
:
if(
e
r
rno=EINVA
L
)
commit
|
commitdiff
|
tree
2011-02-04
Ro
l
and Sch
u
l
z
using set_mm_ps
t
o
make pgi happy
commit
|
commitdiff
|
tree
2010-11-08
Rol
a
nd Schulz
ma
k
ing er
r
o
r message for vmdio clear
e
r (bug 598)
commit
|
commitdiff
|
tree
2010-11-04
Roland Schulz
print mo
r
e inform
a
tion in case
o
f lock error
commit
|
commitdiff
|
tree
2010-10-13
R
o
land Schul
z
make
s
ure that the MANPATH is not se
t
t
o
only GMXM
A
NPATH
commit
|
commitdiff
|
tree
2010-10-11
Roland S
c
hulz
fi
x
ed
s
pelling
commit
|
commitdiff
|
tree
2010-10-08
Ro
l
and Sc
h
ulz
fixed locking of log file -
broken by d7
5
0b9ce
commit
|
commitdiff
|
tree
2010-10-07
R
o
la
n
d Schulz
added a comment abo
u
t assumpti
o
n
s of a
l
ign
e
d
memory
commit
|
commitdiff
|
tree
2010-10-04
Roland Schulz
fix b
r
ok
e
n c
h
e
c
k for dlopen (by C
h
ristoph Junghans
.
.
.
commit
|
commitdiff
|
tree
2010-10-01
Roland Sch
u
lz
fix FFT
W
3 interfac
e
for n
o
n aligned
m
em
o
ry
commit
|
commitdiff
|
tree
2010-09-30
Rolan
d
Schulz
made vmd
i
o work
with
o
l
der
api version (e
.
g
.
vmd 1
.
.
.
commit
|
commitdiff
|
tree
2010-09-27
Roland Schu
l
z
include
"err
o
r
.
h
"
was n
o
t neccessary and caused problems
.
.
.
commit
|
commitdiff
|
tree
2010-09-26
Ro
l
and Schulz
1)
gmx_fio_seek was not
r
e
turning cor
r
ect retur
n
value
.
.
.
commit
|
commitdiff
|
tree
2010-09-23
Rola
n
d Schulz
vmdio read t
h
e box but didn't mark it as beeing rea
d
.
.
.
commit
|
commitdiff
|
tree
2010-09-19
Roland Schul
z
f
ixed box vector read in
v
m
d
io
commit
|
commitdiff
|
tree
2010-08-26
R
o
land Schu
l
z
Revert
"Parenthesis
arou
n
d comparisons and no <= or
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Rolan
d
Schulz
f
ix logic
t
o c
o
nvert GMX_INTEGER_BIG_ENDI
A
N to ARCH_IS
_
BIG_E
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Roland S
c
hul
z
Parenthe
s
is
a
round co
m
parisons and n
o
<= or >= for xlc
commit
|
commitdiff
|
tree
2010-08-17
Rolan
d
S
c
h
ulz
Use
a
lway
s
DIR_SEP
A
RATOR
commit
|
commitdiff
|
tree
2010-08-17
Roland Schu
l
z
F
ix two
W
ind
o
w
s
futil bugs:
commit
|
commitdiff
|
tree
2010-08-17
Roland Schul
z
f
ixed
s
pe
l
li
n
g mista
k
e
in
t
roduced by 30
3
d4543
commit
|
commitdiff
|
tree
2010-08-06
R
oland Schulz
M
e
rge bran
c
h 'release
-
4-5-patches' of ssh://
g
it
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-08-06
R
oland Sch
u
lz
cleanup:
GMX_CG_INNERLOOP isn't used anym
o
r
e
commit
|
commitdiff
|
tree
2010-08-01
R
o
l
a
nd Schulz
include
sys/types befor
e
regex
for brok
e
n regex
.
h
commit
|
commitdiff
|
tree
2010-08-01
R
o
land
Schulz
fix
s
pelli
n
g etc epc
commit
|
commitdiff
|
tree
2010-08-01
Roland Schulz
added
m
issing initialization
commit
|
commitdiff
|
tree
2010-07-28
Roland Sc
h
u
l
z
Added back
HAVE_IO_H
.
D
e
l
eted by
E
rik's ac6f6dbf
commit
|
commitdiff
|
tree
2010-07-03
Roland Schu
l
z
r
untime is only ava
i
labl
e
on PP
master (si
m
master)
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Roland
S
c
h
ulz
intia
l
izing s
t
ructs (to avoi
d
val
g
rin
d
error messages)
commit
|
commitdiff
|
tree
2010-07-02
Roland Schulz
Initialize FFT
data
.
So that Valgr
i
nd doe
s
n'
t
compla
i
n
commit
|
commitdiff
|
tree
2010-05-11
Ro
l
and Schulz
undo
(
accidential) ch
a
nge
to FFTW_PATIEN
T
commit
|
commitdiff
|
tree
2010-05-11
Roland Schulz
u
sing standard GMX n
a
mes for re
a
l
/compl
e
x
commit
|
commitdiff
|
tree
2010-05-10
Roland Sch
u
lz
fixed retur
n
for gmx_fft_many_1
d
*
commit
|
commitdiff
|
tree
2010-05-10
Roland Schu
l
z
Mer
g
e branch 'master' of
git@git
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-05-10
Roland
Schulz
ign
o
re Ec
l
ipse project files
commit
|
commitdiff
|
tree
2010-05-10
R
o
l
an
d
Schulz
a
lways
defi
n
e
MPI_Comm, M
P
I_Request, MPI_Gr
o
up to a
v
oi
d
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
Roland Sc
h
ul
z
use gmx_alloc_a
l
igned
f
o
r fft data
commit
|
commitdiff
|
tree
2010-03-16
R
oland Sch
u
lz
Compiles now in
s
erial
commit
|
commitdiff
|
tree
2010-03-16
Rola
n
d Schulz
+
Removed all FFTW depen
d
encies of
F
FT5D
commit
|
commitdiff
|
tree
2010-03-16
Roland Schulz
ca
l
ling gmx
_
fft for
1
D F
F
Ts in
s
t
e
ad of directly c
a
lling
.
.
.
commit
|
commitdiff
|
tree
2010-03-15
Rola
n
d Schulz
d
i
r
e
ctly call ff
t
w for serial case
commit
|
commitdiff
|
tree
2010-03-15
Roland Sc
h
ulz
removed memcpy for
b
oth no-MPI and 1D
d
eco
m
position
commit
|
commitdiff
|
tree
2010-03-08
Roland
S
chulz
c++
f
ixes
commit
|
commitdiff
|
tree
2010-03-08
Rol
a
nd Sch
u
lz
c
hecking
w
hether
dl
o
pe
n
is wor
k
ing w
i
th static library
.
.
.
commit
|
commitdiff
|
tree
2010-03-07
Roland Schulz
Me
r
ge branch '
m
aster' of
g
it@
g
it
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-02
R
o
land Schu
l
z
Mer
g
e br
a
nch 'release-4-0-pa
t
che
s
'
commit
|
commitdiff
|
tree
2010-02-25
Roland
S
chulz
error message for -fit rot+trans -pbc
commit
|
commitdiff
|
tree
2010-02-25
Rolan
d
S
chulz
error
m
e
s
sage for -f
i
t
r
ot+t
r
ans -pbc
commit
|
commitdiff
|
tree
2010-02-08
Roland Sc
h
ulz
fix
t
o
FLT_EPSILON
commit
|
commitdiff
|
tree
2010-02-08
Rola
n
d Schulz
Me
r
ge bra
n
ch '2d
p
m
e' of git@git
.
gr
o
macs
.
org:gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-02-08
Rol
a
nd Schulz
f
i
xed
C89 erros, FLT_EPSI
L
ON
(
thanks Peter)
commit
|
commitdiff
|
tree
2010-01-18
R
o
land Sch
u
l
z
corre
c
ted: ope
n
in
g
b
i
nary
f
ile w
i
th rb+
i
n
stead of r
+
commit
|
commitdiff
|
tree
2010-01-17
Ro
l
and Schulz
sm
a
ll fix
for usi
n
g with ff
t
w transpo
s
e
commit
|
commitdiff
|
tree
2010-01-14
Ro
l
and Schulz
Mer
g
e
branch
'2dpme' of gi
t
@git
.
gromac
s
.
o
r
g:gromac
s
.
.
.
commit
|
commitdiff
|
tree
2010-01-14
Roland S
c
h
u
l
z
u
p
d
a
ted comments
commit
|
commitdiff
|
tree
2010-01-14
Roland Sch
u
lz
r
edu
c
ed communic
a
ti
o
n
and FFT to am
o
u
n
t requi
r
ed
commit
|
commitdiff
|
tree
2010-01-13
R
ola
n
d
S
chulz
Merge branch 'tmp
'
into
2
d
pme
commit
|
commitdiff
|
tree
next