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Fix ICC on Windows Build
2012-02-05
Roland
Schul
z
Fix ICC o
n
Windows
B
uild
commit
|
commitdiff
|
tree
2012-01-31
Rolan
d
S
ch
u
lz
Revert "Fix ICC on Window
s
B
u
ild
"
commit
|
commitdiff
|
tree
2012-01-31
Roland Schulz
Ap
p
e
nd all ICC Per
f
orman
c
e flags only
to Release Flags
commit
|
commitdiff
|
tree
2012-01-31
Roland Schulz
F
ix sig
n
ed/
u
nsigned
warn
i
ngs
commit
|
commitdiff
|
tree
2012-01-31
R
o
l
a
n
d Schul
z
Fi
x
ICC on W
i
ndows
B
uild
commit
|
commitdiff
|
tree
2012-01-25
Ro
l
and Sch
u
lz
Merge "New app
r
oa
c
h
for GerritBui
l
d
script" in
t
o
rel
e
ase
.
.
.
commit
|
commitdiff
|
tree
2012-01-18
Ro
l
and Sc
h
ulz
New appr
o
ac
h
for Ger
r
it
B
uild scrip
t
commit
|
commitdiff
|
tree
2011-12-27
Ro
l
and
Sch
u
lz
Me
r
ge "Added -dhd
l
to tpr file list, fix
e
s #
8
5
5
"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2011-12-20
Roland Sc
h
ulz
Merge "Using MinSizeRel configuration
a
nd Release
t
arget
.
.
.
commit
|
commitdiff
|
tree
2011-12-20
Rola
n
d
S
c
hulz
Me
r
g
e
c
han
g
es Iaf4c
5
6
b
7,Ibabed87f int
o
re
l
ea
s
e-
4
-5
.
.
.
commit
|
commitdiff
|
tree
2011-12-15
Rolan
d
S
c
h
ulz
Using Mi
n
Siz
e
Rel co
n
figurat
i
on and
R
eleas
e
t
arget on
.
.
.
commit
|
commitdiff
|
tree
2011-12-15
Roland Schu
l
z
Testing exter
n
al BL
A
S/LAPACK
commit
|
commitdiff
|
tree
2011-12-15
Ro
l
and Sc
h
ulz
Using
2
cores per buil
d
on
W
indo
w
s
commit
|
commitdiff
|
tree
2011-12-14
Roland Schulz
Merge "Re-fixed static
li
n
king of maths lib
r
a
ries under
.
.
.
commit
|
commitdiff
|
tree
2011-12-13
Rolan
d
Sc
h
ul
z
Me
r
ge "Relaxed some a
s
sumpt
i
ons ab
o
ut trajectory times
.
.
.
commit
|
commitdiff
|
tree
2011-12-11
R
o
land
Schulz
Merge "Set -D
M
PI onl
y
if compiled fo
r
FAH" into release
.
.
.
commit
|
commitdiff
|
tree
2011-12-11
Roland
S
chulz
Set -D
M
P
I only if compi
l
ed for FAH
commit
|
commitdiff
|
tree
2011-12-11
Roland Sch
u
lz
Fix
i
ng MSVC uns
i
gned/signed war
n
i
ngs
commit
|
commitdiff
|
tree
2011-12-10
R
o
land Schulz
Run tests
also
on Windows
commit
|
commitdiff
|
tree
2011-12-09
Rol
a
nd
Sch
u
l
z
Only
check those at
o
ms for PBC which are part of selec
t
ion
.
.
.
commit
|
commitdiff
|
tree
2011-12-08
Roland S
c
hulz
Mer
g
e
"Fix selecti
o
n parsing in double precision
.
"
.
.
.
commit
|
commitdiff
|
tree
2011-12-08
Roland Schulz
M
e
r
g
e
"Avoid possibl
e
wa
r
nings
if H
U
GE
_
VAL != infinity
.
.
.
commit
|
commitdiff
|
tree
2011-12-03
R
oland Schul
z
A
dding support
for Windows bui
l
d and
d
iffe
r
ent
C
M
ake
.
.
.
commit
|
commitdiff
|
tree
2011-11-30
Roland Sc
h
ulz
Add
i
ng
G
errit Build descr
i
ptio
n
commit
|
commitdiff
|
tree
2011-11-30
Rolan
d
Schulz
Re
m
oving T
e
stBuildA
l
l test
commit
|
commitdiff
|
tree
2011-11-28
Roland Schulz
Fi
x
FFTW
A
PI usage
commit
|
commitdiff
|
tree
2011-11-27
Roland
Schulz
Merge "Initial
i
z
e variable
s
to make GC
C
4
.
6 not complain
.
.
.
commit
|
commitdiff
|
tree
2011-11-24
R
oland Schulz
Initialize
v
a
riables to make GCC
4
.
6 n
o
t comp
l
a
in
commit
|
commitdiff
|
tree
2011-11-24
R
o
lan
d
Schulz
Merge "Fixed g_a
n
gle -f -o
r
to copy times f
r
o
m -f to
.
.
.
commit
|
commitdiff
|
tree
2011-10-14
Roland Sch
u
l
z
call to gmx_mtop_
g
e
n
erat
e
_loc
a
l_top is only required
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
R
o
land
Schulz
M
e
r
g
e
"fixed grompp
i
s
s
ue with
deco
u
p
ling an
d
virtual
.
.
.
commit
|
commitdiff
|
tree
2011-08-23
R
o
land S
c
h
u
lz
Mer
g
e "
F
ixed g_
d
isre derefe
r
encing cr" into release
.
.
.
commit
|
commitdiff
|
tree
2011-08-23
Roland Schulz
Mer
g
e
"
Typo fix" into rel
e
ase-4-5-
p
atche
s
commit
|
commitdiff
|
tree
2011-08-23
Roland Schulz
Merge
"
fixed
o
p
eration on closed file st
r
ucture in
.
.
.
commit
|
commitdiff
|
tree
2011-08-23
R
o
l
and Schulz
Mer
g
e "fixed
p
ossible in
f
i
nite lo
o
p
w
hen reading
a
t
om
.
.
.
commit
|
commitdiff
|
tree
2011-08-11
Roland Schulz
Merge "removed npmenode
s
mi
s
match warning in read_c
h
eckpo
i
n
t
.
.
.
commit
|
commitdiff
|
tree
2011-08-10
Roland
Schulz
M
a
ke sure that f
t
ell works corr
e
ctly for files opened
.
.
.
commit
|
commitdiff
|
tree
2011-05-15
Roland Schulz
corrected typo:
if(errno=EINVA
L
)
commit
|
commitdiff
|
tree
2011-02-04
Roland Schulz
using set_mm_ps to make
pgi happy
commit
|
commitdiff
|
tree
2010-11-08
R
oland Schul
z
m
a
king error message for vmdio clea
r
er (bug
5
98)
commit
|
commitdiff
|
tree
2010-11-04
Rola
n
d
Schulz
print m
o
re i
n
f
or
m
atio
n
in case of lock error
commit
|
commitdiff
|
tree
2010-10-13
Roland Schulz
mak
e
sure that the MANPATH is not
s
et
t
o only GMXMANPATH
commit
|
commitdiff
|
tree
2010-10-11
Ro
l
and Sc
h
ulz
f
i
xed s
p
el
l
i
n
g
commit
|
commitdiff
|
tree
2010-10-08
Rola
n
d Schu
l
z
fixed locking of log file - broken
b
y d750b
9
ce
commit
|
commitdiff
|
tree
2010-10-07
Ro
l
and Schulz
added a co
m
men
t
about assu
m
ptions o
f
alig
n
e
d
memory
commit
|
commitdiff
|
tree
2010-10-04
Ro
l
and Schulz
fix broken check f
o
r dlopen
(
b
y
Christoph Junghans
.
.
.
commit
|
commitdiff
|
tree
2010-10-01
R
ola
n
d Sch
u
lz
fix
F
FTW
3
interface for non align
e
d memory
commit
|
commitdiff
|
tree
2010-09-30
R
o
la
n
d Schulz
made vmdio work w
i
th older api version
(
e
.
g
.
vmd 1
.
.
.
commit
|
commitdiff
|
tree
2010-09-27
R
o
lan
d
S
c
h
ulz
in
c
lude "error
.
h" was
not neccessary an
d
caused problems
.
.
.
commit
|
commitdiff
|
tree
2010-09-26
Roland
S
chul
z
1
)
gmx_fio_s
e
ek was n
o
t
r
etur
n
ing correct retu
r
n
va
l
ue
.
.
.
commit
|
commitdiff
|
tree
2010-09-23
Roland Sc
h
ulz
vmdio re
a
d
t
he box
but didn't mark it
a
s be
e
ing rea
d
.
.
.
commit
|
commitdiff
|
tree
2010-09-19
Roland Schulz
fixed box vec
t
o
r read in vmdi
o
commit
|
commitdiff
|
tree
2010-08-26
Rol
a
nd S
c
h
ulz
Revert "Parenthesis around comparisons and
n
o <= or
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
R
oland Schulz
fix logi
c
to
convert GMX_INTEGER
_
B
IG_ENDI
A
N
to
A
R
CH_IS_BIG_
E
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Roland
S
chulz
Par
e
nthesis around comp
a
riso
n
s
and no <
=
o
r >=
f
o
r xlc
commit
|
commitdiff
|
tree
2010-08-17
Roland
S
c
hu
l
z
Use alw
a
ys DIR_SEPARATOR
commit
|
commitdiff
|
tree
2010-08-17
Roland Schulz
F
i
x two
Windows fut
i
l bugs
:
commit
|
commitdiff
|
tree
2010-08-17
Rola
n
d S
c
hulz
fixed
spelling
mistake
i
ntroduced by 303d4543
commit
|
commitdiff
|
tree
2010-08-06
R
o
land Schul
z
Merge branch 'rel
e
ase-4-5-pat
c
h
e
s'
o
f s
s
h://
g
it
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-08-06
R
o
lan
d
Sc
h
ulz
cleanup
:
GMX_CG_INNERLOOP
i
s
n't used anymore
commit
|
commitdiff
|
tree
2010-08-01
Rolan
d
Schulz
i
nclude
s
y
s
/
t
ypes be
f
ore regex f
o
r broken regex
.
h
commit
|
commitdiff
|
tree
2010-08-01
Rolan
d
Schul
z
f
ix
s
pelling etc epc
commit
|
commitdiff
|
tree
2010-08-01
Rol
a
n
d
Schul
z
added missing
initialization
commit
|
commitdiff
|
tree
2010-07-28
Rolan
d
Schu
l
z
Added ba
c
k HAVE_IO
_
H
.
Deleted by Eri
k
'
s
ac6f6dbf
commit
|
commitdiff
|
tree
2010-07-03
Roland Schul
z
ru
n
time is only
a
vailabl
e
on
P
P master (simmas
t
er)
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Rol
a
nd Schulz
intializing structs (to av
o
id v
a
lgrin
d
e
r
ror
message
s
)
commit
|
commitdiff
|
tree
2010-07-02
Roland Schulz
Initiali
z
e FFT data
.
S
o that Va
l
grind doesn't c
o
mplain
commit
|
commitdiff
|
tree
2010-05-11
Roland Schulz
undo (accidential) cha
n
ge to FFTW_
P
AT
I
E
N
T
commit
|
commitdiff
|
tree
2010-05-11
Roland Schulz
u
sing standard GMX names for real/complex
commit
|
commitdiff
|
tree
2010-05-10
R
o
land Schul
z
fixed retu
r
n
for gmx_ff
t
_many_1
d
*
commit
|
commitdiff
|
tree
2010-05-10
Rolan
d
Schulz
Merge branch
'
master' of
g
i
t
@git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-05-10
Rola
n
d Schulz
ignor
e
E
c
l
ipse proje
c
t fil
e
s
commit
|
commitdiff
|
tree
2010-05-10
Roland S
c
h
u
lz
always
d
efine
M
PI_
C
omm, MPI
_
R
equest, MPI
_
Group to avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
Roland Schu
l
z
us
e
gmx
_
a
l
lo
c
_ali
g
ned for f
f
t
d
ata
commit
|
commitdiff
|
tree
2010-03-16
R
o
lan
d
S
c
hu
l
z
Comp
i
l
es
now i
n
serial
commit
|
commitdiff
|
tree
2010-03-16
Roland S
c
hulz
+ Rem
o
ved all FFTW d
e
pen
d
en
c
ies
of
FFT
5
D
commit
|
commitdiff
|
tree
2010-03-16
Ro
l
and Schulz
c
alling
gmx_fft for 1D FFT
s
i
n
stead of directly calling
.
.
.
commit
|
commitdiff
|
tree
2010-03-15
Rolan
d
Schul
z
directl
y
call fftw for
s
erial case
commit
|
commitdiff
|
tree
2010-03-15
Rolan
d
Schu
l
z
rem
o
ved memcpy
f
or both n
o
-MPI and 1D decompositio
n
commit
|
commitdiff
|
tree
2010-03-08
R
o
land Schul
z
c++ fi
x
e
s
commit
|
commitdiff
|
tree
2010-03-08
Roland
Schulz
check
i
ng whether dlopen is working with stati
c
library
.
.
.
commit
|
commitdiff
|
tree
2010-03-07
R
o
la
n
d Schulz
Merge br
a
nch 'master' of gi
t
@git
.
gr
o
macs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-03-02
Rol
a
nd
S
chulz
Merg
e
branch 'r
e
lease-4-0-pa
t
c
h
es'
commit
|
commitdiff
|
tree
2010-02-25
Ro
l
and
S
c
hulz
e
r
r
or me
s
sage for -fit rot+
t
r
ans -pbc
commit
|
commitdiff
|
tree
2010-02-25
Roland
S
c
h
u
l
z
error m
e
ssage
for -fi
t
rot+tra
n
s -pbc
commit
|
commitdiff
|
tree
2010-02-08
Roland Schulz
fix to
F
LT_EPSILON
commit
|
commitdiff
|
tree
2010-02-08
Ro
l
and Schulz
Merge branch
'
2dpme'
o
f gi
t
@git
.
gromacs
.
o
r
g:gr
o
macs
.
.
.
commit
|
commitdiff
|
tree
2010-02-08
Roland
Schulz
fixed C
8
9
erros, FLT_EPSILON
(
thanks Peter)
commit
|
commitdiff
|
tree
2010-01-18
Roland Sc
h
ulz
c
o
rr
e
cted:
o
pening binary file with rb+ in
s
tea
d
of
r+
commit
|
commitdiff
|
tree
2010-01-17
Roland Sch
u
lz
sm
a
ll fix
f
or
u
sin
g
wi
t
h
fftw transpose
commit
|
commitdiff
|
tree
2010-01-14
Rola
n
d Schu
l
z
Merge bra
n
ch '2dpme' of
git@
g
it
.
grom
a
cs
.
org
:
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-01-14
Ro
l
and Schulz
updated comm
e
n
t
s
commit
|
commitdiff
|
tree
2010-01-14
R
o
l
a
nd Sch
u
lz
r
e
duced communication a
n
d FFT to amount r
e
qu
i
red
commit
|
commitdiff
|
tree
2010-01-13
Roland Schulz
Merge branch 'tmp' into 2dpme
commit
|
commitdiff
|
tree
2010-01-13
Ro
l
and Schu
l
z
improved debugging ou
t
put
commit
|
commitdiff
|
tree
2010-01-12
R
o
land Schulz
updated a comment to reflect a
e
arl
i
er cha
n
ge
commit
|
commitdiff
|
tree
2010-01-07
R
o
la
n
d
Sc
h
ulz
fix
e
d a b
u
g in fft5
d
only effecting exter
n
al test pro
g
rams
commit
|
commitdiff
|
tree
2010-01-07
Rol
a
nd Schulz
ma
d
e eve
n
dist compile
t
ime option
a
lso in fft5d
commit
|
commitdiff
|
tree
2010-01-07
Roland
S
chul
z
M
e
rge branch '2dpme'
of git@git
.
gromacs
.
org:gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-01-05
Roland Schulz
equally distr
i
bu
t
e grid lines if no
t
di
v
i
s
ab
l
e
commit
|
commitdiff
|
tree
next