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Enforced rotation now uses thread-save gmx_qsort
2010-09-16
Cars
t
en Kutzner
Enforc
e
d rotation now u
s
es thread-
s
ave gm
x
_qsort
commit
|
commitdiff
|
tree
2010-09-16
C
arst
e
n
Kutzn
e
r
E
nf
o
rced rotati
o
n: ad
d
ed flex-t and fl
e
x2-t potentials
commit
|
commitdiff
|
tree
2010-09-14
Carst
e
n Kutzner
Merg
e
b
r
anc
h
're
l
ease
-
4-5-patches'
i
nto rotation-4-5
commit
|
commitdiff
|
tree
2010-09-01
Carsten K
u
tzn
e
r
F
ix
e
d make
_
edi when no fitting was done in g_c
o
var
commit
|
commitdiff
|
tree
2010-08-30
Car
s
t
en
K
ut
z
n
er
Enforced r
o
t
at
i
on:
p
reparati
o
ns for
f
l
e
x-
t
and flex2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Carste
n
Kutzner
M
e
rge br
a
nch 'release-4-
5
-patches' into
r
otation-4-5
commit
|
commitdiff
|
tree
2010-08-27
Ca
r
sten
K
utzner
Enfor
c
ed r
o
t
a
t
ion
:
Removed unused enum
commit
|
commitdiff
|
tree
2010-08-27
Carsten
Kutzner
Merge branch 'releas
e
-4
-
5-pat
c
h
es' into
rot
a
t
ion-4-5
commit
|
commitdiff
|
tree
2010-07-29
Carsten
Kutzner
Merge bran
c
h 'master' into
rotati
o
n
commit
|
commitdiff
|
tree
2010-07-28
Carsten
Kutzner
M
e
rge branch
'
m
aster' in
t
o rotation
commit
|
commitdiff
|
tree
2010-07-27
Carst
e
n
Kutzner
Merge
bra
n
ch 'master' into rotation
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kut
z
ner
Enfo
r
ced rotation: cor
r
ected variable t
y
pe
commit
|
commitdiff
|
tree
2010-07-27
ckutzn
e
Enforced rotation:
P
BC i
m
age mus
t
be chosen before
.
.
.
commit
|
commitdiff
|
tree
2010-07-27
Carst
e
n
K
u
tzner
M
e
rge
b
ra
n
c
h 'ma
s
ter' into ro
t
at
i
on
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kutzner
Merge branch '
m
as
t
er' into rotation
commit
|
commitdiff
|
tree
2010-07-26
Carsten
Kutzner
M
erge
b
ran
c
h 'mas
t
er' into rotati
o
n
commit
|
commitdiff
|
tree
2010-07-26
Carsten Kutzner
Enf
o
rced rotation: add strin
g
.
h header
commit
|
commitdiff
|
tree
2010-07-23
Carsten Kutzner
Merge
branc
h
'master' int
o
rotation
commit
|
commitdiff
|
tree
2010-07-23
Carsten Kutz
n
er
Enforce
d
rotation: do
n
ot print diagnostic outp
u
t
commit
|
commitdiff
|
tree
2010-07-22
C
arsten K
u
tzner
Removed // comment
in qm_
o
rca
.
c
commit
|
commitdiff
|
tree
2010-07-22
Carst
e
n Ku
t
zner
M
erge
br
a
nch 'master' into rotati
o
n
commit
|
commitdiff
|
tree
2010-07-21
ckutz
n
e
Enforced rotation: clean up cod
e
.
commit
|
commitdiff
|
tree
2010-07-21
Carst
e
n Kutzner
Merge branch
'
m
aster' into rotation
commit
|
commitdiff
|
tree
2010-07-21
Carsten Kutzner
Enforced rotation
commit
|
commitdiff
|
tree
2010-07-21
C
arsten
Kutzner
Merge branch
'
m
a
s
t
er' in
t
o rota
t
ion
commit
|
commitdiff
|
tree
2010-07-20
cku
t
z
n
e
Enforced rotati
o
n: precalc in
n
er
s
u
m for flex1 potential
.
.
.
commit
|
commitdiff
|
tree
2010-07-20
Carsten
K
utzner
Mer
g
e
branch 'master' into
r
ot
a
ti
o
n
commit
|
commitdiff
|
tree
2010-07-19
Carsten
Kutzner
Enf
o
rc
e
d rotat
i
on: fi
x
masse
s
array
commit
|
commitdiff
|
tree
2010-07-19
C
a
rsten
K
utzner
M
e
rge bran
c
h 'm
a
ster' into rotation
commit
|
commitdiff
|
tree
2010-07-16
C
arst
e
n Kutzner
Me
r
ge branch 'mast
e
r' into rot
a
tion
commit
|
commitdiff
|
tree
2010-07-16
ckutzne
removed // co
m
ment
commit
|
commitdiff
|
tree
2010-07-16
ckutzne
E
n
f
or
c
ed rot
a
t
i
on: Implemented a new set of rotati
o
n
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
C
arsten Kut
z
ner
Fixed
s
everal minor issue
s
in ED/floodin
g
module
commit
|
commitdiff
|
tree
2010-07-13
Carsten Kutzner
Merge br
a
nch 'm
a
ster' into ro
t
a
tion
commit
|
commitdiff
|
tree
2010-07-12
Carste
n
Kutzner
g_tune_p
m
e no
w
recalculat
e
s scaling fact
o
rs from act
u
al
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
Carsten Kutzner
Mer
g
e
b
r
a
n
ch '
m
a
s
ter' into rot
a
tion
commit
|
commitdiff
|
tree
2010-07-06
Carsten Kutzner
En
f
orced ro
t
ati
o
n: precalculation
of
inner s
u
m f
o
r
.
.
.
commit
|
commitdiff
|
tree
2010-06-29
C
a
r
sten Kutzner
add -c
p
num support to g_tune_pme
commit
|
commitdiff
|
tree
2010-06-28
C
a
rste
n
Kutzner
moved e
r
ror-check after logfile
p
a
r
sing
commit
|
commitdiff
|
tree
2010-06-25
C
arsten K
u
tzner
Parse s
t
derr
of
t
uning
runs to catch fatal
errors whic
h
.
.
.
commit
|
commitdiff
|
tree
2010-06-25
Carsten K
u
tzner
h
i
dden -passall opti
o
n can be
used
t
o add extra strings
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Carsten
Kutzner
speed up tuni
n
g for la
r
g
e numbers of
pr
o
cesse
s
commit
|
commitdiff
|
tree
2010-06-24
Car
s
ten Ku
t
z
n
er
try to avoid weird PME
/
PP combin
a
tions
in
g
_tune_pme
commit
|
commitdiff
|
tree
2010-06-22
Carste
n
K
utzner
g_tune_pme now also updates rlistlong etc
.
commit
|
commitdiff
|
tree
2010-06-21
Carste
n
Ku
t
zner
g_tune_pme:
a
d
d o
p
ti
o
n to choose how n
p
rocs i
s
p
a
ss
e
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-17
Carst
e
n Kutzn
e
r
Merge
b
ra
n
ch 'mas
t
er'
o
f git
.
gromacs
.
org:g
r
o
m
a
c
s
commit
|
commitdiff
|
tree
2010-06-17
C
a
rsten Kut
z
ner
fixed tuning for loadleve
l
er and updated it to mo
d
ifie
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
Carst
e
n Kutzner
fix
e
d g_tune_p
m
e for th
e
use with IBM's poe
commit
|
commitdiff
|
tree
2010-06-08
Carsten
K
utzner
f
ixed
c
o
n
ti
n
ua
t
ion runs with e
s
sential
d
ynamic
s
commit
|
commitdiff
|
tree
2010-06-04
Carsten Ku
t
zn
e
r
r
e
mo
v
e
d todo ite
m
commit
|
commitdiff
|
tree
2010-06-04
Carst
e
n Kutz
n
er
fixed tuning w
i
th checkpoint files
commit
|
commitdiff
|
tree
2010-06-04
C
a
r
ste
n
Kutzner
fixe
d
file appending for essential
d
yna
m
ic
s
ou
t
p
u
t
.
.
.
commit
|
commitdiff
|
tree
2010-06-04
Carsten Kutzner
f
i
xed -
d
effnm option f
o
r
g_tune_pme
commit
|
commitdiff
|
tree
2010-06-03
Carsten Kut
z
ner
Enforced rotation: ISO, ISO-P
F
, PM, P
M
-PF n
o
w h
a
ve
.
.
.
commit
|
commitdiff
|
tree
2010-04-29
Carsten Kutzner
En
f
orced rotation:
sta
r
te
d
to impleme
n
t mass
-
weig
h
ted
.
.
.
commit
|
commitdiff
|
tree
2010-04-23
Carsten
K
u
tzner
Merge
b
r
a
nch 'mast
e
r
'
of git
.
groma
c
s
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-04-23
C
a
r
s
ten Ku
t
zner
fi
x
ed segv's in gmx
_
c
l
uster when use
d
with xp
m
input
.
.
.
commit
|
commitdiff
|
tree
2010-03-29
Carsten
Kutzner
No
t
e
commit
|
commitdiff
|
tree
2010-02-03
Carst
e
n
K
u
tzner
Update
d
edsam
.
h
commit
|
commitdiff
|
tree
2010-02-03
Car
s
ten Ku
t
zner
Remo
v
ed useless code i
n
dd_ma
k
e_local_group_indices
commit
|
commitdiff
|
tree
2010-02-02
Ca
r
sten Kutzner
Merge branch 'master' into ro
t
a
t
i
o
n
commit
|
commitdiff
|
tree
2010-02-02
Carsten
K
u
tzn
e
r
Enf
o
rced
r
otation: removed unused code in readrot
.
c
commit
|
commitdiff
|
tree