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Enforced rotation: preparations for flex-t and flex2-t potentials
2010-08-30
Carsten
Kutzner
Enf
o
rced rotation: preparation
s
for
flex-t and flex2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
C
a
r
sten Kutzner
Merge branch 'master' i
n
to
rota
t
io
n
commit
|
commitdiff
|
tree
2010-08-27
Carsten Kutzner
Enforced
rotation: Removed unused enum
commit
|
commitdiff
|
tree
2010-08-27
Car
s
ten
K
utzne
r
M
e
rg
e
branch 'mast
e
r' into r
o
tatio
n
commit
|
commitdiff
|
tree
2010-07-29
C
a
rsten Kutzner
Merge branch
'
master' in
t
o rotation
commit
|
commitdiff
|
tree
2010-07-28
Cars
t
e
n
Kutzner
Merge br
a
nch
'mast
e
r
' into
r
otation
commit
|
commitdiff
|
tree
2010-07-27
Ca
r
sten
K
u
tzn
e
r
M
e
rge branch '
m
ast
e
r' int
o
rotati
o
n
commit
|
commitdiff
|
tree
2010-07-27
Carsten K
u
t
z
n
e
r
Enforced
r
otation: corre
c
ted
v
ariabl
e
type
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kutz
n
er
Mer
g
e
b
ranch
'
master' int
o
rot
a
tion
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kutzner
Merge bran
c
h 'mast
e
r' into rota
t
i
o
n
commit
|
commitdiff
|
tree
2010-07-26
Car
s
ten Kutzn
e
r
Merge
b
r
anch 'maste
r
' into rotat
i
on
commit
|
commitdiff
|
tree
2010-07-26
Carsten
Kut
z
ner
E
n
f
o
rced r
o
tati
o
n: add stri
n
g
.
h header
commit
|
commitdiff
|
tree
2010-07-23
Ca
r
sten Kutzn
e
r
Merge bran
c
h 'm
a
ster' into
rotation
commit
|
commitdiff
|
tree
2010-07-23
Carsten Kutzne
r
Enf
o
rce
d
rota
t
ion: do not print diagno
s
tic output
commit
|
commitdiff
|
tree
2010-07-22
Ca
r
s
te
n
K
u
tzne
r
Rem
o
ved //
com
m
ent
in qm_orca
.
c
commit
|
commitdiff
|
tree
2010-07-22
Carsten Kutzner
Merge branch 'master'
in
t
o rotation
commit
|
commitdiff
|
tree
2010-07-21
Car
s
ten Kutzne
r
Mer
g
e branch 'master' into
r
otation
commit
|
commitdiff
|
tree
2010-07-21
Carsten Kutzn
e
r
Enforced rotation
commit
|
commitdiff
|
tree
2010-07-21
Carsten Kut
z
ner
Merge branch 'ma
s
ter' into rot
a
tion
commit
|
commitdiff
|
tree
2010-07-20
Carste
n
K
utzner
M
e
rge branch 'm
a
st
e
r'
in
t
o rota
t
io
n
commit
|
commitdiff
|
tree
2010-07-19
Car
s
ten
K
utzner
Enfo
r
c
e
d rotation
:
fix
masses array
commit
|
commitdiff
|
tree
2010-07-19
Car
s
ten
K
utzner
M
erge bra
n
ch 'mas
t
er
'
i
n
to rotation
commit
|
commitdiff
|
tree
2010-07-16
C
a
rste
n
K
u
tzner
Merge branch
'
master' into rotation
commit
|
commitdiff
|
tree
2010-07-14
C
a
rs
t
en Kutzner
Fixed several minor issues in ED/floodi
n
g modu
l
e
commit
|
commitdiff
|
tree
2010-07-13
Carsten Kutzn
e
r
Merg
e
bra
n
c
h
'master' into rotation
commit
|
commitdiff
|
tree
2010-07-12
Carsten Kutzne
r
g_tune_pme
n
ow recalcul
a
tes scal
i
ng factors from actual
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
Ca
r
sten Kutzner
M
e
rge
b
ranch 'master' into rotation
commit
|
commitdiff
|
tree
2010-07-06
C
arsten
K
utzn
e
r
Enforced rotatio
n
:
precalcul
a
tion
of inner sum for
.
.
.
commit
|
commitdiff
|
tree
2010-06-29
Carsten Kutzner
add -cpnum support to g_tune_pme
commit
|
commitdiff
|
tree
2010-06-28
Carste
n
K
u
tzne
r
m
o
ved error-check after logfile pars
i
ng
commit
|
commitdiff
|
tree
2010-06-25
Cars
t
en Kut
z
ner
Pars
e
stderr of tuning
runs to catc
h
fatal e
r
rors
w
hich
.
.
.
commit
|
commitdiff
|
tree
2010-06-25
Carsten Kutzner
hid
d
en -passall option can be used to add
ext
r
a
s
trings
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
C
a
rste
n
Kut
z
n
er
speed up tu
n
ing for l
a
rge numbers of pro
c
esses
commit
|
commitdiff
|
tree
2010-06-24
Car
s
ten K
u
tz
n
er
tr
y
to avoid wei
r
d PME/PP combination
s
i
n
g_tune_pm
e
commit
|
commitdiff
|
tree
2010-06-22
Carsten Kutzner
g_t
u
ne_pme
n
ow also updates
rlistlong etc
.
commit
|
commitdiff
|
tree
2010-06-21
Carsten Kutzner
g_tune_p
m
e: add opt
i
on to choose
h
ow nprocs
i
s p
a
ssed
.
.
.
commit
|
commitdiff
|
tree
2010-06-17
Carsten K
u
tzner
M
e
rge branch 'master' of git
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-06-17
C
a
r
sten K
u
t
z
ne
r
fixed tuning for l
o
adleveler
and updat
e
d it to modified
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
Cars
t
en Ku
t
zner
fixed g_tune_pme
f
or the
u
se with IBM's poe
commit
|
commitdiff
|
tree
2010-06-08
Cars
t
en K
u
tzner
fixed continuation
runs wi
t
h
essentia
l
dynamics
commit
|
commitdiff
|
tree
2010-06-04
Carsten Kutz
n
er
re
m
oved
t
o
d
o item
commit
|
commitdiff
|
tree
2010-06-04
Carsten Kutzner
fixed tuning with checkpoint fi
l
es
commit
|
commitdiff
|
tree
2010-06-04
Carsten Ku
t
zner
fixed file appending f
o
r essential
dynam
i
cs
output
.
.
.
commit
|
commitdiff
|
tree
2010-06-04
Carsten K
u
tzner
f
i
x
e
d
-deffnm option for g_tune_pme
commit
|
commitdiff
|
tree
2010-06-03
Carsten Kutzn
e
r
Enforced
r
o
tation: I
S
O, ISO-PF, P
M
, PM-PF
n
ow have
.
.
.
commit
|
commitdiff
|
tree
2010-04-29
Carsten Kutz
n
er
E
n
forced rota
t
ion: starte
d
t
o imp
l
ement mass-weighted
.
.
.
commit
|
commitdiff
|
tree
2010-04-23
Carsten Kutzner
M
e
rge branch 'ma
s
ter
'
of git
.
groma
c
s
.
or
g
:gromac
s
commit
|
commitdiff
|
tree
2010-04-23
Carsten Ku
t
zner
fixed s
e
gv's in gmx_clust
e
r when used with xpm i
n
p
u
t
.
.
.
commit
|
commitdiff
|
tree
2010-03-29
Carsten Ku
t
zner
Note
commit
|
commitdiff
|
tree
2010-02-03
Carsten Kutzner
Updated edsam
.
h
commit
|
commitdiff
|
tree
2010-02-03
C
arst
e
n Kutzne
r
Removed useless code in dd_make_loca
l
_grou
p
_indices
commit
|
commitdiff
|
tree
2010-02-02
Carsten Kutzner
Merge branc
h
'maste
r
' int
o
r
otation
commit
|
commitdiff
|
tree
2010-02-02
C
a
rsten Kutzner
Enforced rot
a
tio
n
: remo
v
ed unused c
o
d
e in readrot
.
c
commit
|
commitdiff
|
tree
2010-01-26
Carsten Kutzner
Fixed segv in make_ed
i
when
n
o re
f
erence structure
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
Carsten Ku
t
zner
Fix
e
d segv in m
a
ke_
e
di
when no
r
eference structure
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Car
s
t
en
Kutzner
Enforced rotation: m
o
re rigo
r
ous calcul
a
tion of ref
.
.
.
commit
|
commitdiff
|
tree
2010-01-20
Carsten Kutzner
E
nforced rotation: Detai
l
s & Documen
t
at
i
on in
.
h
commit
|
commitdiff
|
tree
2010-01-19
C
a
r
s
ten
Kutzner
Merge bra
n
ch 'mast
e
r
' into ro
t
ation
commit
|
commitdiff
|
tree
2010-01-19
C
arsten Kutzne
r
Enforced rota
t
ion
:
ad
d
ed reference positio
n
s to tpr
.
.
.
commit
|
commitdiff
|
tree
2010-01-18
Carsten Kutzner
Merge bra
n
c
h
'
master' i
n
to r
o
ta
t
i
o
n
commit
|
commitdiff
|
tree
2010-01-18
Carsten Kutzne
r
R
e
submitted
changes
t
hat were a
c
cidenta
l
l
y undone by
.
.
.
commit
|
commitdiff
|
tree
2010-01-15
Carsten Ku
t
zner
Removed
u
nnecessary decl
a
ratio
n
in
e
dsam
.
h
commit
|
commitdiff
|
tree
2010-01-15
Cars
t
en Kut
z
n
e
r
Merge branch 'master' in
t
o rotati
o
n
commit
|
commitdiff
|
tree
2010-01-15
Carsten Ku
t
zner
Enforced rotati
o
n: use gmx_ang
l
e
to ou
t
put
an
g
le of
.
.
.
commit
|
commitdiff
|
tree
2010-01-14
Carsten Kutzner
E
n
force
d
r
o
ta
t
i
on
n
ow uses the rout
i
nes in groupco
o
rd
.
c
commit
|
commitdiff
|
tree
2010-01-13
Cars
t
en Kutzner
Merg
e
bra
n
c
h
'
m
a
s
t
er' into rotation
commit
|
commitdiff
|
tree
2010-01-13
C
arsten Kutzner
M
erge bran
c
h 'mas
t
er' int
o
r
o
tation
commit
|
commitdiff
|
tree
2010-01-13
C
a
rsten Kutzner
En
f
o
rced rotati
o
n: pr
e
pare pull_r
o
tation to be able
.
.
.
commit
|
commitdiff
|
tree
2010-01-13
Carste
n
Kutzner
Merge b
r
a
nch 'master
'
of git@
g
it
.
gr
o
m
a
cs
.
o
rg:gr
o
macs
commit
|
commitdiff
|
tree
2010-01-13
Carsten Kutzne
r
Mov
e
d routines that collect group
coords for comparison
.
.
.
commit
|
commitdiff
|
tree
2010-01-11
Carsten Kutzner
Enforc
e
d rotation: Fixed
a
xis now can fo
l
lo
w
the
COM
.
.
.
commit
|
commitdiff
|
tree
2009-12-21
Carsten Kutzne
r
M
e
rg
e
bra
n
ch 'master' of
git@
g
it
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-21
C
arsten Ku
t
zner
E
s
s
e
ntial dynami
c
s: fixed seg
f
ault when using sd2 integrator
commit
|
commitdiff
|
tree
2009-12-21
Ca
r
s
ten
Kutzn
e
r
Essen
t
i
al dynami
c
s: fixed
s
egfault when using sd2
integ
r
ator
commit
|
commitdiff
|
tree
2009-12-09
Ca
r
sten Kutz
n
er
Enfor
c
ed rot
a
tion: Make g_tune_pme aw
a
re o
f
rotation
.
.
.
commit
|
commitdiff
|
tree
2009-11-30
Carsten Kutzner
Merge branch 'master
'
into rotati
o
n
commit
|
commitdiff
|
tree
2009-11-30
Carste
n
Kutzner
E
nfo
r
ced rota
t
ion: changed m
d
run switch -r to -ro to
.
.
.
commit
|
commitdiff
|
tree
2009-11-30
Carsten Kutz
n
er
g
_
tune_pme now d
o
es proper cleanu
p
also
wit
h
pull si
m
ulat
i
ons
commit
|
commitdiff
|
tree
2009-11-24
Carsten
Kut
z
n
e
r
Enfo
r
ced
r
o
t
ation: fi
x
ed calculation of re
l
evant slabs
commit
|
commitdiff
|
tree
2009-11-24
Carsten Kutzner
Merge bran
c
h '
m
ast
e
r' in
t
o rotation
commit
|
commitdiff
|
tree
2009-11-20
Carste
n
K
u
tzner
Merge br
a
nch 'master'
i
nto
r
o
tation
commit
|
commitdiff
|
tree
2009-11-20
Carsten K
u
tzner
Enforced
r
o
tat
i
on: detail
s
commit
|
commitdiff
|
tree
2009-10-23
Carsten
Kutz
n
er
M
erge bra
n
ch 'master' into rot
a
ti
o
n
commit
|
commitdiff
|
tree
2009-10-21
C
a
rsten Kutzner
g
_
tune_pme now
a
lso
a
cce
p
t
s < 3 n
o
d
e
s, also o
u
tputs
.
.
.
commit
|
commitdiff
|
tree
2009-10-14
Cars
t
en Kutzner
Merge
b
ran
c
h
'
master' into ro
t
at
i
on
commit
|
commitdiff
|
tree
2009-10-14
Carsten Kutzner
Enforc
e
d
rotat
i
on: moved all helper v
a
ri
a
bles
o
f in
p
u
trec
.
.
.
commit
|
commitdiff
|
tree
2009-10-12
Car
s
ten Kutzner
Mer
g
e branch 'mas
t
er' of g
i
t@
g
it
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2009-10-12
Carsten K
u
tzner
cycle coun
t
ers can now be reset
by a
(
hidden) m
d
run
.
.
.
commit
|
commitdiff
|
tree
2009-09-22
Carst
e
n Kutzner
E
nforced rotation: smarter way t
o
d
etermine relevant
.
.
.
commit
|
commitdiff
|
tree
2009-09-21
C
arsten Kutzner
Mer
g
e
b
r
an
c
h
'master' into ro
t
a
tion
commit
|
commitdiff
|
tree
2009-09-21
Carste
n
Kutzner
E
n
for
c
ed r
o
tation: Anothe
r
minor
o
pt
i
mi
z
ation in do_flex
.
.
.
commit
|
commitdiff
|
tree
2009-09-18
Car
s
ten Ku
t
z
n
er
En
f
o
rced rotation: Min
o
r performance optimization in
.
.
.
commit
|
commitdiff
|
tree
2009-09-16
Carsten Kutzner
Merge branc
h
'master' of git@git
.
groma
c
s
.
o
rg:gro
m
a
cs
commit
|
commitdiff
|
tree
2009-09-16
Carsten Kutzner
Fixed
format conve
r
s
io
n
s in gmx_tu
n
e_pm
e
.
c
commit
|
commitdiff
|
tree
2009-09-15
Carsten Kutz
n
er
M
e
r
g
e bran
c
h 'm
a
ster' int
o
rotatio
n
commit
|
commitdiff
|
tree
2009-09-15
C
ars
t
en Kutzner
Enf
o
r
ced rotati
o
n
: new type 'followplane
'
, plus
f
ixed
.
.
.
commit
|
commitdiff
|
tree
2009-09-07
Carsten Kut
z
ner
Edsam
:
Added the possibility to f
l
ood towards a certai
n
.
.
.
commit
|
commitdiff
|
tree
2009-09-03
Carst
e
n Kutzner
Enf
o
r
c
ed r
o
ta
t
ion: m
a
d
e
fit type controllable by mdp
.
.
.
commit
|
commitdiff
|
tree
2009-09-03
Carsten Ku
t
zner
M
e
rge b
r
a
n
ch 'mas
t
er' in
t
o
rota
t
ion
commit
|
commitdiff
|
tree
2009-09-03
Carsten Kutzner
Enforced r
o
ta
t
ion: rotation
output file name
s
can now
.
.
.
commit
|
commitdiff
|
tree
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