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Merge branch 'master' into rotation
2009-11-30
Carst
e
n Kutzner
Merge branch
'master' into rotatio
n
commit
|
commitdiff
|
tree
2009-11-30
Carsten
K
utzner
Enforced r
o
tation: changed
m
d
run switch -r to -
r
o to
.
.
.
commit
|
commitdiff
|
tree
2009-11-30
Carsten Kutzner
g_tu
n
e
_
pme
n
ow do
e
s p
r
oper cleanup also with pull s
i
mulat
i
o
n
s
commit
|
commitdiff
|
tree
2009-11-24
C
a
r
s
t
e
n
K
u
tzner
Enfo
r
ced rotation:
f
ix
e
d c
a
lcu
l
ation
of relevant slabs
commit
|
commitdiff
|
tree
2009-11-24
C
arsten Kutzner
Merge branch '
m
aster' into
rota
t
i
on
commit
|
commitdiff
|
tree
2009-11-20
C
a
rsten Kutzner
Merge branch 'master'
i
nto rot
a
tion
commit
|
commitdiff
|
tree
2009-11-20
Car
s
ten Ku
t
zner
Enf
o
rced rotation: details
commit
|
commitdiff
|
tree
2009-10-23
Cars
t
en
K
utzne
r
Merge b
r
anch 'mast
e
r' into rotat
i
on
commit
|
commitdiff
|
tree
2009-10-21
Carst
e
n Kutzner
g_tune_pme
n
ow also accepts < 3 nodes, also outputs
.
.
.
commit
|
commitdiff
|
tree
2009-10-14
Carsten K
u
tz
n
er
Merge bra
n
ch
'
m
aster' i
n
to ro
t
ati
o
n
commit
|
commitdiff
|
tree
2009-10-14
C
a
rsten Kutz
n
er
Enforced rotation: mo
v
ed all helper variables of inpu
t
rec
.
.
.
commit
|
commitdiff
|
tree
2009-10-12
Car
s
ten Kutzner
M
erge br
a
n
ch '
m
aster'
o
f git@git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2009-10-12
Carsten Kutzner
cycle counters can
n
o
w
be reset by a
(
hi
d
den) mdrun
.
.
.
commit
|
commitdiff
|
tree
2009-09-22
Carsten Ku
t
zner
Enf
o
rce
d
rotation:
s
marter way to determ
i
n
e relevant
.
.
.
commit
|
commitdiff
|
tree
2009-09-21
Carst
e
n
K
u
t
zner
Merge branch 'maste
r
'
i
nto rotation
commit
|
commitdiff
|
tree
2009-09-21
Carsten
K
u
t
zner
Enforced rotation
:
Anothe
r
mi
n
or optimization in do_flex
.
.
.
commit
|
commitdiff
|
tree
2009-09-18
Carst
e
n Kutzn
e
r
Enforced rotation: Minor perform
a
n
c
e optimizatio
n
in
.
.
.
commit
|
commitdiff
|
tree
2009-09-16
Ca
r
st
e
n K
u
tzner
M
e
rge branch '
m
aster' of
git@git
.
gromacs
.
org:
g
ro
m
a
cs
commit
|
commitdiff
|
tree
2009-09-16
Carsten Kutzner
Fixed
f
ormat co
n
ve
r
sions in gmx_tune_pm
e
.
c
commit
|
commitdiff
|
tree
2009-09-15
Car
s
ten Kutzner
Merge b
r
anc
h
'mas
t
e
r
'
into rot
a
tion
commit
|
commitdiff
|
tree
2009-09-15
Carsten Kutzn
e
r
Enforced r
o
tation: new type 'follo
w
plane', pl
u
s fixed
.
.
.
commit
|
commitdiff
|
tree
2009-09-07
Carsten Ku
t
zner
E
dsam: Added
t
he possibility to flood towards a certain
.
.
.
commit
|
commitdiff
|
tree
2009-09-03
Carsten K
u
tzner
Enforced
r
otat
i
on: made fit type
contr
o
llable by mdp
.
.
.
commit
|
commitdiff
|
tree
2009-09-03
Carsten
Kutzner
M
e
r
ge br
a
nch 'm
a
ste
r
' in
t
o rotation
commit
|
commitdiff
|
tree
2009-09-03
Ca
r
sten K
u
tzner
Enf
o
r
c
ed rota
t
ion: ro
t
ation o
u
tput file names
can now
.
.
.
commit
|
commitdiff
|
tree
2009-09-02
Carst
e
n Kutzner
Enforced rotation:
a
dd
e
d type
'fixedpl
a
ne'
commit
|
commitdiff
|
tree
2009-08-28
Carsten Kut
z
ner
E
n
f
o
r
c
e
d
ro
t
ation: simplif
i
ed calculations
in
do_flex_low
l
evel
commit
|
commitdiff
|
tree
2009-08-24
Car
s
te
n
Kutzner
Merged in
c
hanges from m
a
ster bran
c
h
commit
|
commitdiff
|
tree
2009-08-24
Ca
r
s
ten Kutzner
Renamed rotatio
n
.
{c,h} to pull_r
o
t
a
tion
commit
|
commitdiff
|
tree
2009-08-20
Cars
t
en Kutzner
Clearer o
u
tput when multiple groups are
rotated
commit
|
commitdiff
|
tree
2009-08-20
Carst
e
n Kutzner
Fixed calculation of nslabs i
n
reduce
_
outp
u
t
when multiple
.
.
.
commit
|
commitdiff
|
tree
2009-08-20
Carsten Ku
t
zner
Removed
/
/ style comments
commit
|
commitdiff
|
tree
2009-08-20
Carsten Kutzner
Initi
a
l
commit of enfor
c
ed rot
a
t
i
on
a
dd-on
commit
|
commitdiff
|
tree
2009-08-20
Ca
r
st
e
n Kutzner
S
t
arted new branch 'rotati
o
n
'
f
o
r en
f
o
rced rotation
.
.
.
commit
|
commitdiff
|
tree
2009-08-11
Carste
n
Kutzner
Fixed un
i
nitialized variable in gmx_tune_pme
.
c
commit
|
commitdiff
|
tree
2009-07-30
Car
s
ten Kutzner
Merge
b
r
an
c
h 'master' of git@git
.
gr
o
m
acs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2009-07-29
Carsten Kutzner
Mer
g
e
b
ra
n
ch 'maste
r
'
of git
@
git
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-07-28
C
a
rsten Kutzner
se
t
init_step
on pme only no
d
es when cou
n
ter
r
esetting
.
.
.
commit
|
commitdiff
|
tree
2009-07-27
Carsten Kutzner
Count
e
r resetti
n
g also
o
n
the PME only nodes
commit
|
commitdiff
|
tree
2009-07-16
C
a
rsten Kutz
n
er
Check
m
d
.
log to ensure GMX_RESET_COU
N
T
E
RS was passed
.
.
.
commit
|
commitdiff
|
tree
2009-07-15
Carsten K
u
tzner
Chec
k
w
he
t
her mp
i
run accepts
-
x op
t
ion
commit
|
commitdiff
|
tree
2009-07-15
Carsten Ku
t
zner
Me
r
ge branch
'master'
o
f git@git
.
gr
o
macs
.
org:g
r
omac
s
commit
|
commitdiff
|
tree
2009-07-15
Cars
t
en Kutzner
S
e
veral im
p
r
o
vem
e
nts to gmx_tune_pme
commit
|
commitdiff
|
tree
2009-07-07
Ca
r
sten Kutzner
Mer
g
e bran
c
h 'master' of g
i
t@g
i
t
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2009-07-07
Carsten Kutzne
r
Removed unused m_rvec*
f
u
nctio
n
s in ve
c
.
h
(unneeded
.
.
.
commit
|
commitdiff
|
tree
2009-07-07
Carsten
K
u
t
zner
M
ade th
e
optional GMX_B
A
R
R
IER
S
work with se
p
ara
t
e PME
.
.
.
commit
|
commitdiff
|
tree
2009-07-06
Car
s
t
en Kutz
n
er
Output the co
r
rect number of file
s
i
n
read_tpr_pullxf_files
commit
|
commitdiff
|
tree
2009-06-23
Ca
r
sten Kutzner
Fixed
c
h
eck_oo memory cor
r
uption p
r
oblem
commit
|
commitdiff
|
tree
2009-06-22
Carsten
K
u
t
zner
Merge
bra
n
ch 'maste
r
' of git@
g
it
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2009-06-19
Carsten
Kutzn
e
r
Removed all static variabl
e
s in edsam
.
c
commit
|
commitdiff
|
tree