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Enforced rotation: preparations for flex-t and flex2-t potentials
2010-08-30
C
a
rsten Kutzner
Enforce
d
rotation: pre
p
arations for fl
e
x-t and flex2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Carsten Kutzner
Merge branch 'master' i
n
to rotation
commit
|
commitdiff
|
tree
2010-08-27
Carst
e
n Kutzner
E
n
fo
r
ced ro
t
ati
o
n
: Remove
d
unused enum
commit
|
commitdiff
|
tree
2010-08-27
Carsten Ku
t
zner
Mer
g
e
branch 'm
a
ster' into
r
otation
commit
|
commitdiff
|
tree
2010-07-29
Carsten Kutzner
Merge branch 'master' i
n
to rot
a
tion
commit
|
commitdiff
|
tree
2010-07-28
C
a
rst
e
n Kutzner
Merge b
r
anch 'master
'
in
t
o
r
otation
commit
|
commitdiff
|
tree
2010-07-27
C
a
rsten Ku
t
z
n
e
r
Merg
e
b
ranch
'master' into rotation
commit
|
commitdiff
|
tree
2010-07-27
Carste
n
Ku
t
z
n
er
Enf
o
r
ced rotat
i
on: c
o
rrec
t
ed va
r
iable t
y
pe
commit
|
commitdiff
|
tree
2010-07-27
ckutzne
Enforce
d
rotation: PBC
image
must
b
e ch
o
sen before
.
.
.
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kut
z
n
er
M
e
rge branch 'm
a
st
e
r
' into rotation
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kutzner
Merge bra
n
ch 'master' into rotation
commit
|
commitdiff
|
tree
2010-07-26
Carsten Kutzner
Merge br
a
n
c
h '
m
as
t
e
r
'
i
n
to rotation
commit
|
commitdiff
|
tree
2010-07-26
Car
s
ten Kutzner
Enforc
e
d ro
t
ation: add s
t
rin
g
.
h he
a
de
r
commit
|
commitdiff
|
tree
2010-07-23
C
arsten Kut
z
ner
Me
r
ge branch
'
mas
t
er
'
into rotation
commit
|
commitdiff
|
tree
2010-07-23
C
a
rsten
Kutzner
Enforce
d
rotation: do no
t
print d
i
agnostic out
p
ut
commit
|
commitdiff
|
tree
2010-07-22
Carsten Kut
z
ner
Rem
o
ve
d
//
co
m
ment in
q
m_orc
a
.
c
commit
|
commitdiff
|
tree
2010-07-22
Carsten K
u
tzner
Mer
g
e branch 'master' into rotation
commit
|
commitdiff
|
tree
2010-07-21
ckutz
n
e
Enf
o
r
c
ed
rota
t
i
o
n:
c
l
ean
u
p cod
e
.
commit
|
commitdiff
|
tree
2010-07-21
Carsten Ku
t
zner
Merge br
a
nch 'master' into rota
t
ion
commit
|
commitdiff
|
tree
2010-07-21
C
a
rsten K
u
tzner
E
n
forced rotati
o
n
commit
|
commitdiff
|
tree
2010-07-21
Carsten Kutzner
Merge branch 'ma
s
ter
'
into r
o
tation
commit
|
commitdiff
|
tree
2010-07-20
c
k
utzne
Enforced rotation: precalc
i
nner sum for flex1
pote
n
tial
.
.
.
commit
|
commitdiff
|
tree
2010-07-20
Carsten Kutzner
Merge bra
n
ch 'mas
t
er' i
n
to rotatio
n
commit
|
commitdiff
|
tree
2010-07-19
Carsten Kut
z
ner
Enforced rotation: fix masses
a
rray
commit
|
commitdiff
|
tree
2010-07-19
C
a
rst
e
n Kutzner
Merge branch 'm
a
ster' into
r
o
t
a
t
ion
commit
|
commitdiff
|
tree
2010-07-16
Carsten K
u
tzner
Merge b
r
anch 'mast
e
r' in
t
o rotation
commit
|
commitdiff
|
tree
2010-07-16
ckut
z
n
e
removed // comme
n
t
commit
|
commitdiff
|
tree
2010-07-16
c
k
utzne
Enforced
rotation: Imple
m
ente
d
a new
set o
f
r
o
tatio
n
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
C
a
rsten Kut
z
ner
Fixed several m
i
no
r
iss
u
es in ED/f
l
oodi
n
g module
commit
|
commitdiff
|
tree
2010-07-13
C
a
r
sten Kutzner
Merge branch 'master' into rotation
commit
|
commitdiff
|
tree
2010-07-12
Carst
e
n Kutzner
g
_
tune_pme now rec
a
l
culates scalin
g
f
a
c
t
o
rs fro
m
actua
l
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
Carsten K
u
tzner
M
erge
branch 'master' into rota
t
i
o
n
commit
|
commitdiff
|
tree
2010-07-06
Carsten Kutzner
E
nforced rotation: p
r
ecalculati
o
n o
f
inner
s
um for
.
.
.
commit
|
commitdiff
|
tree
2010-06-29
Carsten
Kutzner
add -cpnum
s
upport to g_
t
une_pme
commit
|
commitdiff
|
tree
2010-06-28
Carsten Kutzner
moved error-
c
heck after
logfile parsing
commit
|
commitdiff
|
tree
2010-06-25
Car
s
t
e
n Kutzner
P
arse
st
d
err of tuning r
u
ns to catch f
a
tal
errors which
.
.
.
commit
|
commitdiff
|
tree
2010-06-25
C
a
r
st
e
n Kutzn
e
r
hidde
n
-
pass
a
ll
option
can be u
s
e
d
t
o
add extra
s
trings
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Carsten Kut
z
ner
speed up tuning
f
or la
r
ge
n
umbers of proce
s
ses
commit
|
commitdiff
|
tree
2010-06-24
C
a
rsten
K
u
t
zner
try
to avo
i
d weir
d
PME/
P
P
combi
n
ations i
n
g_tu
n
e_pm
e
commit
|
commitdiff
|
tree
2010-06-22
Carsten Kutzner
g_tun
e
_pme now also updates rlistlong
etc
.
commit
|
commitdiff
|
tree
2010-06-21
Carsten Kutzner
g
_tune_pme: add o
p
tion t
o
choose how nprocs is passed
.
.
.
commit
|
commitdiff
|
tree
2010-06-17
Carsten Ku
t
zner
Merge branch
'
master' of git
.
groma
c
s
.
org:grom
a
c
s
commit
|
commitdiff
|
tree
2010-06-17
Car
s
ten Kutzn
e
r
fixed tuni
n
g
for loadlevel
e
r and up
d
ated
it to
mo
d
ified
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
Carsten Ku
t
zn
e
r
fixed g_tune_pm
e
for the use w
i
th IBM'
s
p
oe
commit
|
commitdiff
|
tree
2010-06-08
C
a
rsten Kutzner
f
i
xed co
n
tinuation runs
with essential d
y
na
m
ics
commit
|
commitdiff
|
tree
2010-06-04
Ca
r
sten Kutzner
removed
t
odo i
t
e
m
commit
|
commitdiff
|
tree
2010-06-04
Carsten
K
utzner
fixed tuning with checkpoint files
commit
|
commitdiff
|
tree
2010-06-04
Car
s
ten Ku
t
zner
fixed file appe
n
ding for ess
e
ntial dyna
m
ics output
.
.
.
commit
|
commitdiff
|
tree
2010-06-04
Carsten Kutzner
fixed -
d
e
ffn
m
o
p
tion for g_t
u
ne
_
p
m
e
commit
|
commitdiff
|
tree
2010-06-03
Carsten Ku
t
zn
e
r
Enforced rotation: ISO, ISO-PF, PM, P
M
-PF
now h
a
ve
.
.
.
commit
|
commitdiff
|
tree
2010-04-29
Carsten
Kutzner
En
f
orced rotation: starte
d
t
o implement mass-w
e
ighted
.
.
.
commit
|
commitdiff
|
tree
2010-04-23
Carsten Kutzner
Merge branch 'master'
o
f
git
.
g
romacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-04-23
Cars
t
e
n
Ku
t
z
n
e
r
fixed
se
g
v's in gmx
_
cluster when used wit
h
xpm input
.
.
.
commit
|
commitdiff
|
tree
2010-03-29
Carsten Kut
z
ner
Note
commit
|
commitdiff
|
tree
2010-02-03
Carsten Kutzner
Updated
edsam
.
h
commit
|
commitdiff
|
tree
2010-02-03
Carsten Kutzner
R
e
m
oved
u
seless code in dd_make_
l
ocal_group_indices
commit
|
commitdiff
|
tree
2010-02-02
Carsten
Kutzner
Merge branch 'master
'
int
o
rotati
o
n
commit
|
commitdiff
|
tree
2010-02-02
Carsten Kutzn
e
r
E
n
for
c
ed
r
o
t
at
i
on: rem
o
ved unused
code in readro
t
.
c
commit
|
commitdiff
|
tree