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Merge branch 'release-4-5-patches'
2010-06-17
C
a
rsten
Kutzn
e
r
fixed t
u
nin
g
for loa
d
level
e
r and
u
pdated it to modi
f
ied
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
Carsten Kutzner
fixed g_tune_pme for the use with IBM
'
s poe
commit
|
commitdiff
|
tree
2010-06-08
Carsten Kutzner
fixed
continuation
r
uns w
i
th e
s
se
n
tia
l
dynamics
commit
|
commitdiff
|
tree
2010-06-04
C
a
rsten
K
u
tz
n
er
r
e
moved tod
o
item
commit
|
commitdiff
|
tree
2010-06-04
Carsten Kut
z
ner
fixed tuning with chec
k
point fi
l
es
commit
|
commitdiff
|
tree
2010-06-04
C
a
rsten Ku
t
zner
fixed fi
l
e ap
p
ending for essential dynamics output
.
.
.
commit
|
commitdiff
|
tree
2010-06-04
Carsten Ku
t
zner
fix
e
d -deffnm option
for g_tun
e
_pme
commit
|
commitdiff
|
tree
2010-06-03
Carsten Kut
z
ner
Enforced r
o
tation: ISO, ISO-PF, PM,
P
M-PF now have
.
.
.
commit
|
commitdiff
|
tree
2010-04-29
Carsten Kutzner
Enf
o
rced rota
t
ion: star
t
e
d
t
o
implem
e
n
t
mass-weighted
.
.
.
commit
|
commitdiff
|
tree
2010-04-23
Carst
e
n Kut
z
ner
Merge branch
'
master' of g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-23
C
arsten
K
utzner
f
ixed segv'
s
i
n
gmx_cluste
r
when used
with xpm
input
.
.
.
commit
|
commitdiff
|
tree
2010-03-29
Carsten
Kutzner
Note
commit
|
commitdiff
|
tree
2010-02-03
Carsten Kutzn
e
r
Updated edsam
.
h
commit
|
commitdiff
|
tree
2010-02-03
Carsten Kutzner
R
emo
v
ed useless code
i
n dd_m
a
ke_loc
a
l_g
r
oup_indic
e
s
commit
|
commitdiff
|
tree
2010-02-02
Carsten Kut
z
ner
Merg
e
branch
'
m
aster' in
t
o rotation
commit
|
commitdiff
|
tree
2010-02-02
Car
s
ten Kutzner
Enf
o
rced rotati
o
n:
remo
v
ed
u
nused code in rea
d
rot
.
c
commit
|
commitdiff
|
tree
2010-01-26
Carsten Kut
z
n
er
Fixed
seg
v
in
ma
k
e_edi when no reference structure
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
Carsten
Kutzner
Fixed
s
egv in make_edi wh
e
n
no reference
st
r
ucture
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Carsten Kutzner
Enforc
e
d ro
t
ation: more rigoro
u
s calcula
t
ion of ref
.
.
.
commit
|
commitdiff
|
tree
2010-01-20
C
arsten Kutzner
E
nforc
e
d rotation: Details & Documentation in
.
h
commit
|
commitdiff
|
tree
2010-01-19
Carst
e
n
K
u
t
zner
Merge branc
h
'
m
a
ster' into rota
t
io
n
commit
|
commitdiff
|
tree
2010-01-19
Carsten Kutzner
Enforced r
o
t
ation: a
d
d
ed reference positions to tpr
.
.
.
commit
|
commitdiff
|
tree
2010-01-18
Ca
r
sten
Kutzner
Me
r
ge branch '
m
aster'
i
nto rotation
commit
|
commitdiff
|
tree
2010-01-18
Car
s
ten Kutzner
R
es
u
bmi
t
ted cha
n
ges that w
e
re accidentally undone by
.
.
.
commit
|
commitdiff
|
tree
2010-01-15
Carst
e
n K
u
tzner
R
e
moved u
n
necessa
r
y declar
a
tion in
e
dsam
.
h
commit
|
commitdiff
|
tree
2010-01-15
Carsten Kutzner
Merge bran
c
h 'master' into r
o
tation
commit
|
commitdiff
|
tree
2010-01-15
C
ar
s
ten Ku
t
zne
r
Enforced
rotatio
n
:
u
s
e
gmx_angle
t
o output angle
of
.
.
.
commit
|
commitdiff
|
tree
2010-01-14
Carsten Kutzner
En
f
or
c
e
d
rot
a
t
i
on
n
ow uses t
h
e rout
i
n
e
s
in grou
p
coord
.
c
commit
|
commitdiff
|
tree
2010-01-13
Carsten Kutzner
M
e
rge
branch 'mast
e
r' i
n
to rotation
commit
|
commitdiff
|
tree
2010-01-13
Carste
n
Kutzn
e
r
Merge branc
h
'
m
ast
e
r'
i
n
t
o
rotation
commit
|
commitdiff
|
tree
2010-01-13
Carsten Kutzner
E
n
forced
rotati
o
n
: prepare pull_r
o
tation to be
a
ble
.
.
.
commit
|
commitdiff
|
tree
2010-01-13
C
arst
e
n Kutz
n
er
Merge branch 'master' of git@git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-01-13
Carsten Ku
t
zner
Moved routines
t
hat collect
group coords for comparison
.
.
.
commit
|
commitdiff
|
tree
2010-01-11
Carsten Kut
z
ner
Enfor
c
e
d
rotation:
Fixed axis
now
c
an f
o
llow the COM
.
.
.
commit
|
commitdiff
|
tree
2009-12-21
C
a
rsten Kutzner
M
erg
e
branch
'
master' of git@gi
t
.
gromacs
.
o
r
g
:gromacs
commit
|
commitdiff
|
tree
2009-12-21
C
a
rsten Ku
t
zner
Essential dyna
m
ics: fixed s
e
gfault when using
s
d2 integrator
commit
|
commitdiff
|
tree
2009-12-21
Carsten Kutzner
Essential
dyn
a
mics: fixed segfault
when usi
n
g
sd2 integrator
commit
|
commitdiff
|
tree
2009-12-09
Carsten
K
utz
n
er
Enfo
r
ced rotation: Ma
k
e g_tune_pme a
w
a
re of rotation
.
.
.
commit
|
commitdiff
|
tree
2009-11-30
C
a
rsten
K
u
tzner
Merg
e
branch 'ma
s
ter
'
into
rotation
commit
|
commitdiff
|
tree
2009-11-30
Carsten Kutzner
Enf
o
rced
r
o
tati
o
n:
c
hanged
m
drun swit
c
h -r
t
o
-r
o
t
o
.
.
.
commit
|
commitdiff
|
tree
2009-11-30
Carst
e
n
Kutzner
g_tune_pm
e
now
does pro
p
e
r
c
l
ea
n
up also
w
ith pull simul
a
ti
o
ns
commit
|
commitdiff
|
tree
2009-11-24
C
arsten Kutzne
r
Enforced rotation: fixed c
a
l
c
u
l
a
tion of relevant slabs
commit
|
commitdiff
|
tree
2009-11-24
Carsten
Kutzner
M
erg
e
b
r
anch 'master' into rotation
commit
|
commitdiff
|
tree
2009-11-20
C
arsten Kutzner
Merge br
a
nc
h
'ma
s
ter'
i
nto ro
t
ation
commit
|
commitdiff
|
tree
2009-11-20
C
a
r
sten Kut
z
ner
E
nforced rotation:
d
et
a
ils
commit
|
commitdiff
|
tree
2009-10-23
Carsten Kutzner
Mer
g
e branch 'master' into rot
a
tio
n
commit
|
commitdiff
|
tree
2009-10-21
Carsten Kutzn
e
r
g_tune
_
pme
no
w
also accepts < 3 nodes, also o
u
tputs
.
.
.
commit
|
commitdiff
|
tree
2009-10-14
C
a
rsten Ku
t
zner
Merge bra
n
ch
'
master'
i
nt
o
rota
t
ion
commit
|
commitdiff
|
tree
2009-10-14
Carsten Kutzner
Enforced rot
a
tion: moved all helper
v
ariables
o
f inputrec
.
.
.
commit
|
commitdiff
|
tree
2009-10-12
Carsten Kutz
n
er
M
e
rge
b
ranch
'master' of git@
g
it
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-10-12
Carst
e
n
Kutz
n
er
cycle counters can now be res
e
t by a (hidden) mdru
n
.
.
.
commit
|
commitdiff
|
tree
2009-09-22
Carsten
Ku
t
zn
e
r
Enfor
c
ed rot
a
tion:
s
marter w
a
y to d
e
t
e
rmine
r
elevant
.
.
.
commit
|
commitdiff
|
tree
2009-09-21
Carsten Kut
z
ner
Merge b
r
anch 'mas
t
er' into rotation
commit
|
commitdiff
|
tree
2009-09-21
Carsten Kutzn
e
r
Enf
o
rce
d
rotation
:
Another
minor optimization
i
n do_flex
.
.
.
commit
|
commitdiff
|
tree
2009-09-18
Carste
n
Kutzner
Enf
o
rce
d
rotation:
Minor perf
o
r
m
an
c
e optimization in
.
.
.
commit
|
commitdiff
|
tree
2009-09-16
Cars
t
en Kutzner
Me
r
ge branch
'ma
s
ter' of git@git
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-16
C
ars
t
en Kut
z
ner
Fixed format conversions
in gmx_tune_pme
.
c
commit
|
commitdiff
|
tree
2009-09-15
C
a
rsten Ku
t
zn
e
r
M
e
rge branch
'mast
e
r' into rotation
commit
|
commitdiff
|
tree
2009-09-15
Carsten Kutzner
Enf
o
rce
d
rotation: new
type 'follow
p
lane', plus fixed
.
.
.
commit
|
commitdiff
|
tree
2009-09-07
Ca
r
sten Ku
t
zner
E
d
sam: Added the
possi
b
ility to flood towards a certain
.
.
.
commit
|
commitdiff
|
tree
2009-09-03
Ca
r
sten K
u
tzner
Enforced rotation: made fit typ
e
c
ontrollable by mdp
.
.
.
commit
|
commitdiff
|
tree
2009-09-03
Carsten Kut
z
ner
Merge branch 'master' into rotation
commit
|
commitdiff
|
tree
2009-09-03
C
arste
n
Kutzner
Enforced
r
otation: rotatio
n
out
p
u
t
f
i
le names can now
.
.
.
commit
|
commitdiff
|
tree
2009-09-02
C
a
r
sten Kutzner
Enforced rotation: adde
d
type 'fi
x
ed
p
lan
e
'
commit
|
commitdiff
|
tree
2009-08-28
Car
s
ten Kutzner
Enfo
r
c
ed
rotation: simplified
c
alculations
i
n do_flex_low
l
e
v
el
commit
|
commitdiff
|
tree
2009-08-24
Carsten
K
u
tzner
Merged in
chang
e
s from master br
a
nch
commit
|
commitdiff
|
tree
2009-08-24
Car
s
ten Kut
z
ner
R
e
named rotation
.
{c,h} to pu
l
l_rotation
commit
|
commitdiff
|
tree
2009-08-20
Carsten Kutzner
C
learer output
whe
n
m
u
ltiple groups are rotated
commit
|
commitdiff
|
tree
2009-08-20
Carsten Kutzner
Fixed calculation
of nslab
s
in r
e
duce_output wh
e
n multiple
.
.
.
commit
|
commitdiff
|
tree
2009-08-20
Car
s
ten Kutzner
Removed // style comme
n
ts
commit
|
commitdiff
|
tree
2009-08-20
Carsten
Kutzner
Init
i
al commit of
e
nforced r
o
tation
a
dd-on
commit
|
commitdiff
|
tree
2009-08-20
Carsten
K
utzner
Started ne
w
branch 'rotation' for enforced rot
a
ti
o
n
.
.
.
commit
|
commitdiff
|
tree
2009-08-11
C
a
rsten
K
utzner
Fixed unini
t
ialized variabl
e
in gmx_t
u
n
e_pme
.
c
commit
|
commitdiff
|
tree
2009-07-30
Carste
n
Kutzne
r
Merge bran
c
h 'master' of git@
g
it
.
gr
o
macs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2009-07-29
Carsten Kutzner
M
e
r
g
e branch 'm
a
ster' of git@git
.
gromac
s
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2009-07-28
Cars
t
en Kutzn
e
r
set init_ste
p
on
p
me only nodes when counter resetting
.
.
.
commit
|
commitdiff
|
tree
2009-07-27
C
arsten K
u
t
z
ner
Co
u
nter
r
eset
t
ing
also on
t
he PM
E
o
n
ly nodes
commit
|
commitdiff
|
tree
2009-07-16
Carsten Kutzne
r
C
heck md
.
log to ensure GMX_RESET_C
O
UNTE
R
S
was passed
.
.
.
commit
|
commitdiff
|
tree
2009-07-15
C
arsten Kutz
n
er
Check whe
t
her mpirun
acce
p
ts -
x
o
p
t
i
on
commit
|
commitdiff
|
tree
2009-07-15
Ca
r
sten K
u
t
z
ner
Merg
e
branch 'master'
o
f git@git
.
gromacs
.
org:
g
romac
s
commit
|
commitdiff
|
tree
2009-07-15
C
a
rsten Kutzner
S
everal improveme
n
ts to
g
mx_tu
n
e_p
m
e
commit
|
commitdiff
|
tree
2009-07-07
Carsten Kutzner
M
e
rge b
r
an
c
h
'master' of git@g
i
t
.
g
r
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-07-07
Carsten
Kutz
n
er
Re
m
o
v
e
d
unused m_rvec* functi
o
ns
in v
e
c
.
h (u
n
needed
.
.
.
commit
|
commitdiff
|
tree
2009-07-07
Cars
t
en Kutzner
Made the
opt
i
onal GMX_BAR
R
IERS wo
r
k with sep
a
rate PM
E
.
.
.
commit
|
commitdiff
|
tree
2009-07-06
Cars
t
en K
u
tzner
Output the correct number of fil
e
s in read_tpr_pullxf_files
commit
|
commitdiff
|
tree
2009-06-23
Carsten Kutzner
F
ixed
check_oo memory corr
u
p
t
i
o
n problem
commit
|
commitdiff
|
tree
2009-06-22
Carsten Kutzner
Merge bra
n
ch 'master' of git
@
g
it
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-06-19
Carsten Kutzner
Removed all static variabl
e
s in
ed
s
am
.
c
commit
|
commitdiff
|
tree