repo.or.cz
/
gromacs
/
adressmacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Merge branch 'master' into rotation
2010-11-04
C
a
r
s
t
en Kutzner
Merg
e
branch 'ma
s
ter' into ro
t
a
t
ion
commit
|
commitdiff
|
tree
2010-11-04
C
arsten Kutzne
r
M
e
rge branch
'
ro
t
ation-
4
-5' into rotat
i
on
commit
|
commitdiff
|
tree
2010-11-04
Ca
r
sten Kutzn
e
r
Update
d
normali
z
atio
n
factor
commit
|
commitdiff
|
tree
2010-09-22
Carsten
K
utzner
Merge branch
'rotation-4-5' into rotation
commit
|
commitdiff
|
tree
2010-09-22
Carsten Kut
z
ner
E
n
f
orced rotati
o
n: corrected PBC
t
reatment
commit
|
commitdiff
|
tree
2010-09-22
Cars
t
en Kutzner
Mer
g
e branch 'rotation-4-5' into
r
o
tation
commit
|
commitdiff
|
tree
2010-09-22
C
arsten Kutzner
Me
r
ge bran
c
h 'releas
e
-4-5-patches' into rotation-4-5
commit
|
commitdiff
|
tree
2010-09-21
C
ar
s
t
en K
u
tzn
e
r
Added missing #
i
f
def around MPI d
i
r
ective
commit
|
commitdiff
|
tree
2010-09-20
Carst
e
n Kutzner
gmx_
p
me_error now uses at most
a
ll cha
r
ges for the
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
C
ar
s
te
n
Ku
t
zner
Merge
b
ranch 'rotation-4-5' i
n
to rotation
commit
|
commitdiff
|
tree
2010-09-20
Carsten Kutzner
Enforced rotation: Issue a warning when
act
u
al bo
x
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Carsten Kutz
n
er
Merge
b
ranch 'releas
e
-4-
5
-p
a
tches' i
n
t
o
rotation-4-
5
commit
|
commitdiff
|
tree
2010-09-17
Car
s
ten Kutzner
Fixed reproducibil
i
t
y
of g_pme_error results
i
n parallel
commit
|
commitdiff
|
tree
2010-09-17
Cars
t
en Kutzner
Merge br
a
nch 'rotation-4
-
5' into rotation
commit
|
commitdiff
|
tree
2010-09-17
C
a
rsten Kutzner
Enforced rotation: be
m
o
re verbose
i
f -v sw
i
t
c
h
is
.
.
.
commit
|
commitdiff
|
tree
2010-09-17
Cars
t
en Kut
z
ner
Merge branch
'release-4-5-patches' into rotation
-
4
-
5
commit
|
commitdiff
|
tree
2010-09-16
Carsten Kutzner
Merge branch '
r
otation-4-5'
into
rotat
i
on
commit
|
commitdiff
|
tree
2010-09-16
Carsten Kutzner
E
n
forced rotation now uses thread-save
g
mx_qsort
commit
|
commitdiff
|
tree
2010-09-16
Carsten K
u
tzner
Me
r
g
e
branch 'rotation-4-5' into ro
t
ation
commit
|
commitdiff
|
tree
2010-09-16
C
a
rste
n
Kutz
n
er
E
nforced rotation: added fle
x
-t and flex2-t
pot
e
ntials
commit
|
commitdiff
|
tree
2010-09-14
Carsten Kutzner
Rem
o
v
e
d
un
u
sed
c
o
de
from g_pm
e
_error
commit
|
commitdiff
|
tree
2010-09-14
C
ars
t
en Kutzner
Merg
e
b
r
a
nch 'rel
e
ase-4-5-patche
s
' into r
o
tation-4-5
commit
|
commitdiff
|
tree
2010-09-01
Carsten Kutzner
Fixed
mak
e
_
ed
i
w
h
e
n
no fi
t
t
i
ng was d
o
ne in g_
c
ovar
commit
|
commitdiff
|
tree
2010-08-30
C
a
rste
n
Kutzn
e
r
Enforced ro
t
ation: p
r
eparat
i
on
s
for
f
lex-t and flex2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Car
s
ten Kutzn
e
r
E
n
f
orced rot
a
tion: prep
a
rations for
f
lex-t an
d
flex2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Carste
n
K
utzner
Merge b
r
anch 'm
a
ster'
i
nto rotation
commit
|
commitdiff
|
tree
2010-08-30
C
a
rs
t
en Ku
t
zne
r
Merge bran
c
h 'release
-
4
-
5-patches'
into rotation-4-5
commit
|
commitdiff
|
tree
2010-08-27
Carsten Kutzne
r
Enforc
e
d rotation: Removed unused e
n
um
commit
|
commitdiff
|
tree
2010-08-27
C
a
r
s
ten Kutz
n
er
M
e
r
ge br
a
nch 'master' into
r
o
t
ation
commit
|
commitdiff
|
tree
2010-08-27
C
a
r
s
ten Kutzner
Enforce
d
rotation: Removed unus
e
d enum
commit
|
commitdiff
|
tree
2010-08-27
Carsten
K
utzner
Merge
bra
n
ch '
r
elea
s
e-4-5-patches' i
n
to ro
t
at
i
on-4-5
commit
|
commitdiff
|
tree
2010-07-29
Carsten Ku
t
zner
Merge branch
'
master
'
in
t
o rotation
commit
|
commitdiff
|
tree
2010-07-28
Carsten
K
u
t
z
ner
Merge
b
ranch 'master' int
o
rotation
commit
|
commitdiff
|
tree
2010-07-27
Car
s
ten Kutzner
Me
r
ge b
r
an
c
h
'm
a
ster'
i
nt
o
ro
t
ation
commit
|
commitdiff
|
tree
2010-07-27
Ca
r
st
e
n Kutzne
r
Enforced rotation: corrected v
a
riable type
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kutzner
Me
r
ge branch 'master' into
r
otatio
n
commit
|
commitdiff
|
tree
2010-07-27
Cars
t
en Kutzner
Merge branch 'master' into ro
t
ation
commit
|
commitdiff
|
tree
2010-07-26
Carst
e
n K
u
tzn
e
r
Merge bran
c
h 'master' into
rotati
o
n
commit
|
commitdiff
|
tree
2010-07-26
C
a
rst
e
n Kutzner
Enforced ro
t
ation: add string
.
h
h
eader
commit
|
commitdiff
|
tree
2010-07-23
Ca
r
sten K
u
tzner
Mer
g
e b
r
anch 'master' int
o
rotation
commit
|
commitdiff
|
tree
2010-07-23
Car
s
ten Kut
z
ner
Enforced rota
t
ion: do not print dia
g
n
o
stic outpu
t
commit
|
commitdiff
|
tree
2010-07-22
C
arsten Kutzner
Rem
o
ved //
c
omment in qm_orca
.
c
commit
|
commitdiff
|
tree
2010-07-22
C
a
r
ste
n
K
u
t
z
ner
Merge branch 'mas
t
er' into rotation
commit
|
commitdiff
|
tree
2010-07-21
C
a
r
sten
K
utzner
Merge branch 'master' i
n
to
r
otation
commit
|
commitdiff
|
tree
2010-07-21
Carsten Kutzn
e
r
Enforced ro
t
ation
commit
|
commitdiff
|
tree
2010-07-21
Carsten Kutzner
Merge
b
ranch 'master' int
o
rotation
commit
|
commitdiff
|
tree
2010-07-20
Carsten Kutzne
r
Merge branch 'master'
into rotation
commit
|
commitdiff
|
tree
2010-07-19
Carst
e
n
Kutzner
Enfo
r
ced rotation: fix m
a
sses arr
a
y
commit
|
commitdiff
|
tree
2010-07-19
Carste
n
Kutzner
Merge bra
n
c
h
'mas
t
er' into rotation
commit
|
commitdiff
|
tree
2010-07-16
Carsten Kutzner
Merge b
r
anch 'mast
e
r' into r
o
tation
commit
|
commitdiff
|
tree
2010-07-14
Carst
e
n Kutzner
Fixed several minor issu
e
s in ED
/
flooding module
commit
|
commitdiff
|
tree
2010-07-13
Carste
n
Kutzn
e
r
Mer
g
e
bran
c
h
'
mas
t
er' into ro
t
ation
commit
|
commitdiff
|
tree
2010-07-12
Cars
t
e
n Ku
t
zner
g
_
t
une_pme now
r
ecalculates sc
a
ling
fact
o
r
s f
r
om actual
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
Carsten Kutz
n
er
Merge branch 'master' into rotati
o
n
commit
|
commitdiff
|
tree
2010-07-06
Carsten Kut
z
ner
Enforced ro
t
ation: precalculation of inner
sum for
.
.
.
commit
|
commitdiff
|
tree
2010-06-29
Carste
n
Ku
t
zner
a
dd -cpnum s
u
ppor
t
to g_t
u
ne_pme
commit
|
commitdiff
|
tree
2010-06-28
Carsten Kutzner
mov
e
d er
r
o
r-che
c
k
a
fter logfile
p
arsing
commit
|
commitdiff
|
tree
2010-06-25
Carsten Kut
z
ner
P
arse st
d
err of tuning runs to catc
h
fatal e
r
rors
which
.
.
.
commit
|
commitdiff
|
tree
2010-06-25
Car
s
ten Kut
z
n
er
hid
d
en -passal
l
option can b
e
use
d
to add extra string
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Carsten Kut
z
ne
r
s
peed
up tunin
g
for large numbers
o
f processes
commit
|
commitdiff
|
tree
2010-06-24
C
a
rste
n
Kutzner
try to avoid weird PME/PP comb
i
n
ations in g_tune_pme
commit
|
commitdiff
|
tree
2010-06-22
Carsten Kutzner
g_tune_pme
n
ow also updates rlistlong etc
.
commit
|
commitdiff
|
tree
2010-06-21
Carste
n
K
u
t
zner
g_tune_pme: add option to
c
h
oose how nprocs is
p
ass
e
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-17
Carsten Kutzner
Me
r
ge branc
h
'
master
'
o
f
git
.
gromacs
.
o
r
g:g
r
omacs
commit
|
commitdiff
|
tree
2010-06-17
Carsten Kutz
n
er
f
i
xed tuning
f
or loa
d
levele
r
and updated
it t
o
modified
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
Carsten Kutzner
fixed g_tun
e
_pme for the use with IBM's poe
commit
|
commitdiff
|
tree
2010-06-08
Car
s
ten Kutzner
fixed continuation runs wit
h
essential
dynamic
s
commit
|
commitdiff
|
tree
2010-06-04
Carsten Kutz
n
e
r
removed todo item
commit
|
commitdiff
|
tree
2010-06-04
Car
s
t
en Kutz
n
er
f
ixe
d
tuning with checkpoi
n
t fil
e
s
commit
|
commitdiff
|
tree
2010-06-04
Carst
e
n
Kutzner
fixed file appending for essential
dynamics out
p
u
t
.
.
.
commit
|
commitdiff
|
tree
2010-06-04
Carst
e
n
Kutzner
fixed
-deff
n
m o
p
tion
for g_t
u
ne_pme
commit
|
commitdiff
|
tree
2010-06-03
Car
s
ten Kutzner
Enfo
r
c
ed rotati
o
n
: ISO, ISO-PF, PM, PM-PF no
w
hav
e
.
.
.
commit
|
commitdiff
|
tree
2010-04-29
Carsten
Kut
z
ner
Enforced rotation: started to im
p
lement m
a
ss-weig
h
te
d
.
.
.
commit
|
commitdiff
|
tree
2010-04-23
Carsten Kutzner
M
erge branch 'master
'
o
f
git
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-04-23
Carsten Kutzner
fixed seg
v
's
i
n gmx_
c
luster when
u
sed wi
t
h x
p
m input
.
.
.
commit
|
commitdiff
|
tree
2010-03-29
Carsten Ku
t
z
ner
Note
commit
|
commitdiff
|
tree
2010-02-03
Carst
e
n Kutzner
Upd
a
t
ed edsam
.
h
commit
|
commitdiff
|
tree
2010-02-03
Carsten Ku
t
zner
Remov
e
d us
e
less
code in dd_m
a
ke_l
o
c
a
l_group_indices
commit
|
commitdiff
|
tree
2010-02-02
Carsten Kutzner
M
e
rge branch 'ma
s
ter
'
int
o
r
otation
commit
|
commitdiff
|
tree
2010-02-02
Carste
n
Kutzner
E
nfor
c
ed ro
t
atio
n
: re
m
oved un
u
s
e
d code i
n
readrot
.
c
commit
|
commitdiff
|
tree
2010-01-26
Carsten Kutzner
Fix
e
d se
g
v
in m
a
ke_edi when no re
f
erence struc
t
ure
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
Cars
t
en
K
ut
z
ner
Fixed segv in mak
e
_edi when n
o
r
efe
r
ence structure
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
C
a
r
sten Kut
z
ner
Enforc
e
d
r
o
tation: more rigoro
u
s cal
c
ulation o
f
ref
.
.
.
commit
|
commitdiff
|
tree
2010-01-20
Cars
t
en Kutzner
Enforced r
o
tation: Details & Doc
u
mentatio
n
i
n
.
h
commit
|
commitdiff
|
tree
2010-01-19
Carsten Kutzne
r
Merge br
a
n
ch '
m
a
s
t
e
r' in
t
o rotation
commit
|
commitdiff
|
tree
2010-01-19
Cars
t
en Kutzner
En
f
orced rotation: ad
d
ed re
f
erenc
e
pos
i
ti
o
ns t
o
t
p
r
.
.
.
commit
|
commitdiff
|
tree
2010-01-18
Car
s
ten Kutzner
M
erge b
r
anch
'master' into rotat
i
on
commit
|
commitdiff
|
tree
2010-01-18
Carsten Kut
z
ner
Resubmitted chang
e
s that were accidental
l
y un
d
o
ne by
.
.
.
commit
|
commitdiff
|
tree
2010-01-15
C
arsten Kutzner
Remo
v
ed unneces
s
ar
y
declaration in e
d
s
a
m
.
h
commit
|
commitdiff
|
tree
2010-01-15
Carsten Kutzner
Mer
g
e bran
c
h 'master' into rotat
i
o
n
commit
|
commitdiff
|
tree
2010-01-15
Carsten
Kutz
n
e
r
Enforce
d
r
otation:
u
se gmx_angl
e
to output angle
o
f
.
.
.
commit
|
commitdiff
|
tree
2010-01-14
Cars
t
e
n
Kutzner
Enforced rotation
now uses
t
he routine
s
in gr
o
upcoord
.
c
commit
|
commitdiff
|
tree
2010-01-13
Ca
r
ste
n
Kutzner
Merge b
r
anch 'master' in
t
o
r
ota
t
io
n
commit
|
commitdiff
|
tree
2010-01-13
Carsten Kut
z
ner
Merge
b
ranch '
m
as
t
e
r
'
i
nto rot
a
t
i
on
commit
|
commitdiff
|
tree
2010-01-13
C
a
r
sten Kutzner
Enforced ro
t
atio
n
:
p
repare pull_rotation to be abl
e
.
.
.
commit
|
commitdiff
|
tree
2010-01-13
C
a
rsten
Kutzn
e
r
Merge branch 'master'
o
f git@g
i
t
.
gromacs
.
o
r
g:gr
o
m
a
cs
commit
|
commitdiff
|
tree
2010-01-13
C
ar
s
ten Kutzner
Moved rout
i
nes
that
c
ollect
g
r
o
up coords for compa
r
ison
.
.
.
commit
|
commitdiff
|
tree
2010-01-11
Carst
e
n Kutzne
r
Enforced rotation: Fixed axis n
o
w can follow the
C
OM
.
.
.
commit
|
commitdiff
|
tree
2009-12-21
Cars
t
en Kutzn
e
r
Merge
branch
'
master' of
git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-21
Carste
n
Kutzner
E
s
sential dyn
a
mics: fix
e
d segfaul
t
when
usi
n
g s
d
2 i
n
t
egrator
commit
|
commitdiff
|
tree
next