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Merge branch 'master' into rotation
2009-11-30
C
a
rs
t
e
n
Kutzner
Merge branch 'mast
e
r' into rotati
o
n
commit
|
commitdiff
|
tree
2009-11-30
Carsten Kutzn
e
r
Enforced rotation: cha
n
ged
m
d
r
un switch -r to -ro to
.
.
.
commit
|
commitdiff
|
tree
2009-11-30
Car
s
ten Kutzn
e
r
g_tun
e
_pme
n
ow does
p
r
oper cleanup also
w
ith
p
ull si
m
ul
a
tions
commit
|
commitdiff
|
tree
2009-11-24
Carste
n
Kutz
n
e
r
Enforce
d
rotat
i
on
:
fi
x
ed calcu
l
atio
n
o
f
relevant slabs
commit
|
commitdiff
|
tree
2009-11-24
Carste
n
Kut
z
ner
Mer
g
e branch 'mas
t
er' into
r
ot
a
tion
commit
|
commitdiff
|
tree
2009-11-20
Carsten
K
utz
n
er
Merge branch
'master'
into rotation
commit
|
commitdiff
|
tree
2009-11-20
Carsten Kutzne
r
E
n
forced
ro
t
atio
n
:
detai
l
s
commit
|
commitdiff
|
tree
2009-10-23
Ca
r
sten Kutzne
r
Me
r
ge
b
r
a
n
ch '
m
aster'
i
nto
r
o
tation
commit
|
commitdiff
|
tree
2009-10-21
Carsten Kutzner
g
_tune_pme now also accep
t
s
<
3 nodes, also outputs
.
.
.
commit
|
commitdiff
|
tree
2009-10-14
Carsten Kut
z
ner
Mer
g
e branc
h
'ma
s
ter' in
t
o
r
otatio
n
commit
|
commitdiff
|
tree
2009-10-14
Carsten K
u
t
z
ner
Enforced rotat
i
o
n
: moved all
h
elper
v
ariables of
i
n
putrec
.
.
.
commit
|
commitdiff
|
tree
2009-10-12
C
a
rsten Kut
z
ner
Merge branc
h
'mas
t
er'
o
f
g
it@
g
it
.
g
romacs
.
org:gro
m
a
cs
commit
|
commitdiff
|
tree
2009-10-12
Carsten Kut
z
ner
cyc
l
e
counters can now be reset by a (hidden) mdrun
.
.
.
commit
|
commitdiff
|
tree
2009-09-22
Carsten Kutzner
Enforced
rotation: s
m
ar
t
e
r
way to determine re
l
evant
.
.
.
commit
|
commitdiff
|
tree
2009-09-21
C
arsten Kutzner
Merg
e
b
ranch 'master' int
o
ro
t
a
t
ion
commit
|
commitdiff
|
tree
2009-09-21
C
a
r
sten Kutz
n
er
Enforced rotation: Anot
h
er m
i
nor optimizati
o
n in
do_flex
.
.
.
commit
|
commitdiff
|
tree
2009-09-18
Carsten Kutzner
Enforced
r
otation: Minor
p
erformance optimization in
.
.
.
commit
|
commitdiff
|
tree
2009-09-16
Cars
t
en
K
utz
n
er
Merge branch 'master' o
f
git
@
git
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2009-09-16
Carsten Kutzner
Fixed for
m
at
conversions in gmx_tune_
p
me
.
c
commit
|
commitdiff
|
tree
2009-09-15
Car
s
ten
K
u
tzner
Merge branc
h
'mast
e
r' into rotation
commit
|
commitdiff
|
tree
2009-09-15
Carste
n
Kutzner
Enfor
c
ed rotation: new type 'foll
o
w
p
l
a
ne'
,
pl
u
s fixed
.
.
.
commit
|
commitdiff
|
tree
2009-09-07
Car
s
ten Ku
t
zner
Edsa
m
: Added the
p
ossibility to flood towards a c
e
rtain
.
.
.
commit
|
commitdiff
|
tree
2009-09-03
Carsten
K
utz
n
er
E
n
forced ro
t
ation:
m
ad
e
fit type co
n
trolla
b
le by mdp
.
.
.
commit
|
commitdiff
|
tree
2009-09-03
Carste
n
Kutzner
Merge branch 'master' into rotation
commit
|
commitdiff
|
tree
2009-09-03
Carsten Kutzne
r
Enf
o
r
c
e
d rotation:
r
otation output file na
m
es can now
.
.
.
commit
|
commitdiff
|
tree
2009-09-02
Carsten
Ku
t
zner
Enforced
rotati
o
n
: added type 'fixedplane'
commit
|
commitdiff
|
tree
2009-08-28
Carste
n
K
u
tzner
Enforc
e
d rota
t
ion
:
s
implif
i
ed
calc
u
l
ations in do_flex_lowle
v
el
commit
|
commitdiff
|
tree
2009-08-24
Carsten Kutzner
M
e
rged in chang
e
s from master branch
commit
|
commitdiff
|
tree
2009-08-24
C
a
r
sten Kutzne
r
Renamed rotation
.
{c,h} to pull_rotation
commit
|
commitdiff
|
tree
2009-08-20
C
a
rsten Kutzner
Clearer
o
utput when m
u
ltiple groups are rotated
commit
|
commitdiff
|
tree
2009-08-20
Ca
r
sten Kutzner
Fixed calcula
t
ion of nslabs in reduce_outpu
t
when multi
p
le
.
.
.
commit
|
commitdiff
|
tree
2009-08-20
Carsten Kutzner
Removed
/
/ style comments
commit
|
commitdiff
|
tree
2009-08-20
C
a
rsten
K
utzner
I
n
i
tial commit of enforced
rotation add-on
commit
|
commitdiff
|
tree
2009-08-20
Ca
r
s
t
en
K
utz
n
er
Star
t
ed new bra
n
c
h
'rotation'
for enforce
d
rotation
.
.
.
commit
|
commitdiff
|
tree
2009-08-11
Carsten Kutzner
F
i
xed uninitiali
z
ed
variable in gmx_tune_pme
.
c
commit
|
commitdiff
|
tree
2009-07-30
C
a
rsten Kut
z
ner
M
erge branch 'master' of
git@git
.
groma
c
s
.
o
r
g
:gromacs
commit
|
commitdiff
|
tree
2009-07-29
Carsten Kutzner
Merge branch 'master' of git@gi
t
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2009-07-28
Carste
n
Kutzner
set init_step on pme onl
y
nodes when
c
ounter resetting
.
.
.
commit
|
commitdiff
|
tree
2009-07-27
Cars
t
en Kut
z
ner
Coun
t
er resetting also on the PME only
n
odes
commit
|
commitdiff
|
tree
2009-07-16
Carsten K
u
tzner
Che
c
k md
.
log to ensure GMX_RESET_COUNTERS was
passe
d
.
.
.
commit
|
commitdiff
|
tree
2009-07-15
Carsten
K
u
tzner
Check whether mpirun acce
p
t
s
-x option
commit
|
commitdiff
|
tree
2009-07-15
Carst
e
n Kutzner
Mer
g
e branch
'
master' of
g
it@git
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2009-07-15
Carsten Kutzner
Several improvements to gmx_tun
e
_pme
commit
|
commitdiff
|
tree
2009-07-07
Carsten Ku
t
zner
Merge b
r
an
c
h 'ma
s
te
r
' of git@gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-07-07
Cars
t
en Kutzner
Remo
v
e
d
unused m_rvec* functions in vec
.
h (unneeded
.
.
.
commit
|
commitdiff
|
tree
2009-07-07
Carsten Kutzne
r
M
a
de the o
p
tional GMX_BAR
R
IERS work with sepa
r
a
te PME
.
.
.
commit
|
commitdiff
|
tree
2009-07-06
C
a
r
s
ten Kutz
n
er
Output the correct
n
u
mber of files in read
_
tp
r
_pullxf_files
commit
|
commitdiff
|
tree
2009-06-23
Cars
t
en Kutzner
Fixe
d
ch
e
c
k
_oo memory corruption
p
roblem
commit
|
commitdiff
|
tree
2009-06-22
C
arsten
Kutzner
M
e
rge bra
n
ch '
m
aster
'
o
f
g
it
@
gi
t
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2009-06-19
Carste
n
Ku
t
zner
Re
m
oved a
l
l s
t
atic variables in edsa
m
.
c
commit
|
commitdiff
|
tree