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Merge branch 'release-4-5-patches'
2010-04-29
Car
s
te
n
K
u
tzner
Enforced
r
ota
t
ion: started to impleme
n
t m
a
ss-weig
h
t
e
d
.
.
.
commit
|
commitdiff
|
tree
2010-04-23
Ca
r
s
ten Kutzner
Merge branch 'mast
e
r
' of
g
i
t
.
gr
o
macs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-04-23
Carsten Kutzne
r
fixed segv'
s
in
gm
x
_
cluster when used w
i
th xpm input
.
.
.
commit
|
commitdiff
|
tree
2010-03-29
Carsten Kutzner
Note
commit
|
commitdiff
|
tree
2010-02-03
C
arsten Kut
z
ner
Updated edsa
m
.
h
commit
|
commitdiff
|
tree
2010-02-03
Carsten Kutzner
Removed usele
s
s code in dd_ma
k
e_local_group_in
d
ices
commit
|
commitdiff
|
tree
2010-02-02
Ca
r
st
e
n Kutzner
Merge branch
'master' i
n
to rotation
commit
|
commitdiff
|
tree
2010-02-02
Ca
r
s
t
e
n
K
utzner
Enforced rotati
o
n: removed
unused
c
od
e
in readrot
.
c
commit
|
commitdiff
|
tree
2010-01-26
Carsten K
u
tzn
e
r
Fixed
segv in mak
e
_edi w
h
e
n
no refer
e
nce stru
c
ture
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
Carsten
Kutzner
Fixed
segv in
m
ake_ed
i
when no referenc
e
structure
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
C
a
r
s
t
en Kut
z
ner
Enfo
r
ced rotation: m
o
re rigorous calcul
a
tion of
ref
.
.
.
commit
|
commitdiff
|
tree
2010-01-20
Cars
t
en Ku
t
zne
r
Enforc
e
d rotation: Details & Documentation in
.
h
commit
|
commitdiff
|
tree
2010-01-19
Carsten
Kutzner
Mer
g
e branch 'master' into
r
otat
i
on
commit
|
commitdiff
|
tree
2010-01-19
Ca
r
sten Kutzner
Enf
o
r
c
ed rotation:
a
dde
d
reference
positions
t
o
t
p
r
.
.
.
commit
|
commitdiff
|
tree
2010-01-18
Carsten Kutzner
Mer
g
e branch 'master' into rotation
commit
|
commitdiff
|
tree
2010-01-18
Carsten
Kutz
n
er
Re
s
ubmitted changes that w
e
re accidentally undon
e
by
.
.
.
commit
|
commitdiff
|
tree
2010-01-15
C
a
rsten
Kut
z
ner
Removed unnecessary de
c
l
a
ration in eds
a
m
.
h
commit
|
commitdiff
|
tree
2010-01-15
Carsten Kutzner
M
e
rge
b
r
a
nch 'master
'
int
o
r
otation
commit
|
commitdiff
|
tree
2010-01-15
Car
s
ten Kutzner
E
n
forced rotation: use gmx_angle
t
o outp
u
t ang
l
e of
.
.
.
commit
|
commitdiff
|
tree
2010-01-14
C
a
rsten Ku
t
z
n
er
Enf
o
rc
e
d rotation now
uses t
h
e rou
t
ine
s
i
n
groupco
o
rd
.
c
commit
|
commitdiff
|
tree
2010-01-13
Ca
r
st
e
n
Kutzner
Me
r
ge branch 'maste
r
' int
o
rotati
o
n
commit
|
commitdiff
|
tree
2010-01-13
Carsten K
u
tzner
Mer
g
e branch '
m
aster' int
o
rot
a
tion
commit
|
commitdiff
|
tree
2010-01-13
Carst
e
n Ku
t
zner
Enforced
r
otation: prepare pull_rota
t
ion to be abl
e
.
.
.
commit
|
commitdiff
|
tree
2010-01-13
C
a
rsten
K
utzner
M
e
r
ge br
a
nch '
m
ast
e
r' of git@g
i
t
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-01-13
Carst
e
n
Kutzner
M
oved rou
t
i
nes tha
t
c
ollect group coords for comparison
.
.
.
commit
|
commitdiff
|
tree
2010-01-11
Ca
r
ste
n
Kutzner
E
n
forced rotation: Fi
x
ed axis
now can
f
ollow the CO
M
.
.
.
commit
|
commitdiff
|
tree
2009-12-21
C
a
r
s
t
e
n
Kutzn
e
r
Merge b
r
anch
'
master' o
f
gi
t
@git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2009-12-21
Carsten Kutzne
r
Essential
dyn
a
mics: f
i
xed segfault when using s
d
2 integrator
commit
|
commitdiff
|
tree
2009-12-21
Carsten
Kutzner
Essen
t
ia
l
dynamics:
f
ixed segfault whe
n
using sd2
i
n
t
e
grator
commit
|
commitdiff
|
tree
2009-12-09
C
a
rsten Kutzne
r
Enf
o
rce
d
r
ota
t
ion: Make g_tune_pme awar
e
of rotation
.
.
.
commit
|
commitdiff
|
tree
2009-11-30
Carsten Kutzn
e
r
Merg
e
b
r
anch 'master' into
rotation
commit
|
commitdiff
|
tree
2009-11-30
Carsten Kutzner
E
nforced
rotation: c
h
ange
d
mdrun switch -r t
o
-
ro to
.
.
.
commit
|
commitdiff
|
tree
2009-11-30
C
a
rs
t
en
K
utz
n
e
r
g_tun
e
_pme now
d
oes
p
roper cleanup a
l
so with pull
s
imulations
commit
|
commitdiff
|
tree
2009-11-24
Car
s
t
e
n
Kutzner
Enfor
c
ed rotati
o
n: fixed cal
c
ulation of relev
a
nt
s
labs
commit
|
commitdiff
|
tree
2009-11-24
Carst
e
n Kutz
n
er
Merge branch '
m
a
ster' into rotati
o
n
commit
|
commitdiff
|
tree
2009-11-20
Carsten Kutzner
Merge bran
c
h 'master' into r
o
tat
i
on
commit
|
commitdiff
|
tree
2009-11-20
Carsten Kutzner
Enfor
c
ed rot
a
tion: det
a
ils
commit
|
commitdiff
|
tree
2009-10-23
Carsten
K
utzner
Merge branch 'master' into ro
t
ation
commit
|
commitdiff
|
tree
2009-10-21
Carst
e
n Kutzner
g
_
tune_pm
e
n
o
w
als
o
accepts < 3 nodes, a
l
so o
u
tputs
.
.
.
commit
|
commitdiff
|
tree
2009-10-14
Carsten Kutz
n
e
r
Merge branch 'ma
s
ter
'
i
n
to rot
a
t
i
on
commit
|
commitdiff
|
tree
2009-10-14
Carsten Kutzner
Enforced rotation
:
moved
a
l
l hel
p
er variab
l
es of input
r
ec
.
.
.
commit
|
commitdiff
|
tree
2009-10-12
Carsten Kut
z
ner
Merge branch 'master' of git@gi
t
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-10-12
C
arst
e
n Kutz
n
er
cycle counters
can
n
ow be reset b
y
a
(hidden) mdrun
.
.
.
commit
|
commitdiff
|
tree
2009-09-22
Carsten
Kutzner
Enforced rotation:
s
mar
t
er way to dete
r
mine re
l
eva
n
t
.
.
.
commit
|
commitdiff
|
tree
2009-09-21
Carsten Kutzne
r
Merge branch 'master
'
into r
o
tation
commit
|
commitdiff
|
tree
2009-09-21
Ca
r
s
t
en Kut
z
ner
Enforc
e
d r
o
tation
:
Anot
h
er mi
n
o
r
o
p
timization in
d
o_
f
lex
.
.
.
commit
|
commitdiff
|
tree
2009-09-18
Carsten Kutzner
Enforc
e
d rotation: M
i
nor performa
n
ce
optimization in
.
.
.
commit
|
commitdiff
|
tree
2009-09-16
C
ars
t
e
n
Kutzner
Merge b
r
anc
h
'
m
aster
'
of git@git
.
gromacs
.
org:gr
o
ma
c
s
commit
|
commitdiff
|
tree
2009-09-16
Carsten Kutzner
Fixed fo
r
mat
c
o
n
version
s
in
gmx_
t
u
n
e
_p
m
e
.
c
commit
|
commitdiff
|
tree
2009-09-15
Ca
r
sten Ku
t
z
ner
Merge branch 'master' into rotation
commit
|
commitdiff
|
tree
2009-09-15
Carsten Kutzne
r
En
f
orced rotation: new
t
y
p
e
'
f
o
l
l
owplane', plus fixed
.
.
.
commit
|
commitdiff
|
tree
2009-09-07
Carsten Kutzner
Edsam: Added the possibility to floo
d
towa
r
ds a certa
i
n
.
.
.
commit
|
commitdiff
|
tree
2009-09-03
Carsten K
u
tzn
e
r
Enforced rotati
o
n
:
made fit type co
n
trollabl
e
b
y
m
dp
.
.
.
commit
|
commitdiff
|
tree
2009-09-03
Car
s
ten Kutz
n
e
r
M
e
rge branch 'maste
r
' into rotati
o
n
commit
|
commitdiff
|
tree
2009-09-03
Carsten Kutzner
En
f
orced
r
otation: rotation
o
utp
u
t fi
l
e names c
a
n
now
.
.
.
commit
|
commitdiff
|
tree
2009-09-02
Carsten Kut
z
n
e
r
Enforced rotatio
n
:
a
dded type
'
fi
x
e
d
plane
'
commit
|
commitdiff
|
tree
2009-08-28
C
a
r
s
ten K
u
tzner
Enfo
r
ced ro
t
ati
o
n
:
s
implified
c
alculat
i
ons in do_flex_lo
w
level
commit
|
commitdiff
|
tree
2009-08-24
Carsten
Kutzner
Merged in
c
h
ange
s
from
master
b
ranch
commit
|
commitdiff
|
tree
2009-08-24
C
ars
t
e
n
Kut
z
ner
Re
n
amed rotation
.
{
c
,
h} to p
u
ll_rotat
i
on
commit
|
commitdiff
|
tree
2009-08-20
Car
s
ten Kutzner
Clearer output wh
e
n multiple
groups are rotated
commit
|
commitdiff
|
tree
2009-08-20
C
a
rs
t
en Ku
t
z
ner
Fixed
c
alcu
l
ation
of nslab
s
i
n
r
educe
_
outpu
t
when m
u
ltiple
.
.
.
commit
|
commitdiff
|
tree
2009-08-20
Carsten Kutzne
r
Re
m
oved // styl
e
c
o
mments
commit
|
commitdiff
|
tree
2009-08-20
Carsten Kutzner
Initial commit of enforced rotation add-on
commit
|
commitdiff
|
tree
2009-08-20
C
a
r
sten Kutzne
r
Started new
b
r
a
nch '
r
otation'
f
or enfo
r
ced rotation
.
.
.
commit
|
commitdiff
|
tree
2009-08-11
Cars
t
en Kutzner
Fixed un
i
nitialized va
r
iable in g
m
x_tune_pme
.
c
commit
|
commitdiff
|
tree
2009-07-30
Carsten Kutzner
Merge branch 'master' of git@git
.
g
rom
a
cs
.
o
r
g
:
gromacs
commit
|
commitdiff
|
tree
2009-07-29
C
a
rsten Kutzne
r
Merge br
a
nch 'master' of git@git
.
g
roma
c
s
.
o
rg:grom
a
cs
commit
|
commitdiff
|
tree
2009-07-28
Cars
t
en Kutzner
set i
n
it_step on pme onl
y
nodes when
c
ounter resett
i
n
g
.
.
.
commit
|
commitdiff
|
tree
2009-07-27
Car
s
ten Kutz
n
er
Counter
r
esetting
also on the
PME only
n
o
des
commit
|
commitdiff
|
tree
2009-07-16
Car
s
ten Kutzne
r
C
h
e
c
k md
.
log to en
s
u
r
e
GMX_RESET_COUNTERS
w
as passed
.
.
.
commit
|
commitdiff
|
tree
2009-07-15
Carsten Kutzner
C
heck wheth
e
r mpirun
a
c
cept
s
-x
option
commit
|
commitdiff
|
tree
2009-07-15
C
a
rsten Kutzner
Merge
b
ran
c
h
'master' o
f
git@git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-07-15
C
arsten K
u
tzner
S
e
v
e
ral imp
r
ovement
s
to
g
mx_tu
n
e
_
pme
commit
|
commitdiff
|
tree
2009-07-07
Carsten Kutzner
Merge branch 'master' of git@git
.
g
r
oma
c
s
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2009-07-07
Carsten Kutzn
e
r
Removed u
n
used
m_rv
e
c* functions i
n
vec
.
h (unne
e
ded
.
.
.
commit
|
commitdiff
|
tree
2009-07-07
Cars
t
en Kutzner
Made
t
he optiona
l
GMX_BARRIERS work with
s
eparate PME
.
.
.
commit
|
commitdiff
|
tree
2009-07-06
Carsten Kutzner
Out
p
ut
the c
o
r
r
e
ct number
o
f f
i
les in re
a
d_tpr_pullxf_
f
iles
commit
|
commitdiff
|
tree
2009-06-23
Carst
e
n
K
ut
z
ner
Fixed check_oo
m
emory c
o
rruption problem
commit
|
commitdiff
|
tree
2009-06-22
Carsten Kutzner
Merge br
a
n
c
h 'master' of gi
t
@
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-06-19
Carsten Kutzner
Removed all st
a
tic v
a
r
ia
b
les in
e
dsam
.
c
commit
|
commitdiff
|
tree