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Removed unnecessary include
2010-11-17
Carsten Kutzner
Removed unnece
s
sary incl
u
de
commit
|
commitdiff
|
tree
2010-11-17
Cars
t
e
n
Kutzner
Merge branch 'rotation'
commit
|
commitdiff
|
tree
2010-11-17
Carsten Kutzner
Merge bran
c
h 'release-4-5-patche
s
'
commit
|
commitdiff
|
tree
2010-11-15
Cars
t
en Kutzner
Merge branch '
r
o
t
ation-4-5' into rotatio
n
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzner
Enfo
r
ced rotation: define Gaussian norm
commit
|
commitdiff
|
tree
2010-11-15
Carsten
K
ut
z
ner
Merge branch 'rotation-4-5
'
into
rotation
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzner
Enforced rota
t
ion: use
the
r
ight tpx_vers
i
on
commit
|
commitdiff
|
tree
2010-11-15
C
a
rs
t
en Kutz
n
er
Enforce
d
r
otation: set the right tpx_versio
n
commit
|
commitdiff
|
tree
2010-11-15
Carsten
K
u
tzner
Me
r
ge branch '
r
e
l
ease-4-5
-
pa
t
ches' into ro
t
ation-4-5
commit
|
commitdiff
|
tree
2010-11-08
C
a
rsten Kutzner
Merge br
a
nch 'm
a
ster'
i
nto rotation
commit
|
commitdiff
|
tree
2010-11-08
Carsten Kutzn
e
r
Merge branch 'rotation
-
4
-5' into rota
t
ion
commit
|
commitdiff
|
tree
2010-11-08
Ca
r
sten Kutzner
Enforced rotatin: Put in check for
a
c
os v
a
lue; en
h
anced
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
Ca
r
s
t
e
n Kut
z
ner
Merge branc
h
'rel
e
ase-4-
5
-
p
a
t
c
h
e
s' into ro
t
ati
o
n
-
4-
5
commit
|
commitdiff
|
tree
2010-11-05
Car
s
ten Ku
t
zner
Merge
branch 'rota
t
ion-4-5'
i
nt
o
rotation
commit
|
commitdiff
|
tree
2010-11-05
Carsten Kutzner
Flexible RMSD
f
i
tting is n
o
w opt
i
onally ma
s
s-weighted
commit
|
commitdiff
|
tree
2010-11-05
Carsten Kutzner
Print warning when reference file
i
s set but could
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
Carsten Ku
t
zner
Merge branch 're
l
ease-4-5-patches' in
t
o
rotati
o
n
-4-5
commit
|
commitdiff
|
tree
2010-11-04
Carsten
K
u
tzner
Merge branch 'rotation-4-5' into rotation
commit
|
commitdiff
|
tree
2010-11-04
Carsten K
u
tzner
Doxygen c
o
mment
f
or dd_ma
k
e_local_rotati
o
n_group
s
commit
|
commitdiff
|
tree
2010-11-04
Ca
r
sten Kut
z
ner
Merge branch 'ma
s
te
r
'
i
n
to
r
otation
commit
|
commitdiff
|
tree
2010-11-04
Cars
t
en Kutzner
Me
r
ge branch 'release-4-5-pa
t
ches' into rotation-4-5
commit
|
commitdiff
|
tree
2010-11-04
Carsten Ku
t
z
n
er
Mer
g
e branc
h
'rot
a
t
i
on-4-5'
into rotation
commit
|
commitdiff
|
tree
2010-11-04
Carsten Kutzner
Updated n
o
rmal
i
zat
i
on factor
commit
|
commitdiff
|
tree
2010-10-29
Car
s
ten Kutzner
Fixed se
g
v in gmx_hbond
commit
|
commitdiff
|
tree
2010-10-22
Carsten Kutzner
F
i
xe
d
segv i
n
g
_potential
.
Fie
l
d outp
u
t has now also
.
.
.
commit
|
commitdiff
|
tree
2010-09-22
Carst
e
n Kutzner
M
erg
e
b
r
anch
'r
o
t
ation-4-5' i
n
to rotation
commit
|
commitdiff
|
tree
2010-09-22
Carsten Kut
z
ner
E
n
f
o
rced
r
otation: cor
r
e
cted PBC
t
r
e
a
tment
commit
|
commitdiff
|
tree
2010-09-22
Carste
n
Kutzner
Merg
e
branch 'rotation-4-5
'
into
r
otation
commit
|
commitdiff
|
tree
2010-09-22
Carsten Kut
z
ner
Merge branch
'
r
elease-4-5-
p
at
c
he
s
' into rotat
i
on-4-5
commit
|
commitdiff
|
tree
2010-09-21
Ca
r
s
t
en Kutzner
Added missing #ifdef ar
o
und
M
PI
di
r
ectiv
e
commit
|
commitdiff
|
tree
2010-09-20
Carsten Kutzner
gmx_pme_error
n
ow us
e
s at
m
ost all charges for
the
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Carsten Kutzner
Merge
bran
c
h 'rotation-4-
5
' into
r
otation
commit
|
commitdiff
|
tree
2010-09-20
Car
s
te
n
Kutzner
Enforced r
o
tati
o
n
:
Issue a
w
arn
i
ng when
a
ct
u
al b
o
x
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
C
arsten Kutzner
Merge br
a
nc
h
're
l
ea
s
e-4-5-pa
t
ches
'
into rot
a
tio
n
-
4
-5
commit
|
commitdiff
|
tree
2010-09-17
Cars
t
en Kutz
n
e
r
Fi
x
ed repr
o
duc
i
bil
i
ty of g_pme_error results
in parallel
commit
|
commitdiff
|
tree
2010-09-17
C
a
rsten Kut
z
ner
M
e
rg
e
branc
h
'rotation-4-5' into r
o
tation
commit
|
commitdiff
|
tree
2010-09-17
Carsten K
u
tzn
e
r
Enforc
e
d rot
a
tion: be more ver
b
ose if -v s
w
itch is
.
.
.
commit
|
commitdiff
|
tree
2010-09-17
Carsten Kutzner
Merge branch 'release-4-5-p
a
tches'
i
nto rotation-4-5
commit
|
commitdiff
|
tree
2010-09-16
Cars
t
e
n
K
u
t
z
ner
Merge branch 'rot
a
tion-4-5' i
n
to rotation
commit
|
commitdiff
|
tree
2010-09-16
Ca
r
sten Kutzne
r
Enforced ro
t
ation now uses thr
e
a
d
-sav
e
gmx
_
q
sort
commit
|
commitdiff
|
tree
2010-09-16
C
a
rsten Kutz
n
er
M
e
rge branch 'rotation-4-5' i
n
to rotation
commit
|
commitdiff
|
tree
2010-09-16
Carsten Ku
t
z
n
e
r
En
f
orced
r
ot
a
tion: add
e
d f
l
ex
-
t and flex2-t
poten
t
ials
commit
|
commitdiff
|
tree
2010-09-14
Carste
n
Kutzner
R
e
moved un
u
sed code fr
o
m g_pme_error
commit
|
commitdiff
|
tree
2010-09-14
Carsten
K
utzner
Merge branch 'release-4-5-patches'
into
r
ot
a
t
i
on-4-5
commit
|
commitdiff
|
tree
2010-09-01
Car
s
t
en K
u
tzner
Fixed m
a
ke_edi whe
n
no fitting wa
s
done in
g_co
v
ar
commit
|
commitdiff
|
tree
2010-08-30
Carsten Kutzner
Enforc
e
d r
o
t
at
i
o
n
: pr
e
paration
s
for flex-t and f
l
ex2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Carste
n
Kutz
n
er
Enf
o
rced
r
o
tation: prepa
r
ations for flex-
t
and flex2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Carsten Kutzner
Merge
b
r
anch
'master' i
n
t
o
r
o
t
ation
commit
|
commitdiff
|
tree
2010-08-30
C
arsten Kutzner
M
e
rge bra
n
c
h 'releas
e
-
4-5-
p
atches' into rotation-4-5
commit
|
commitdiff
|
tree
2010-08-27
Carsten Kutzner
En
f
orced rotation: R
e
m
o
v
ed unused e
n
um
commit
|
commitdiff
|
tree
2010-08-27
Carsten Kutzner
Me
r
ge bra
n
ch 'maste
r
' in
t
o rotation
commit
|
commitdiff
|
tree
2010-08-27
Carsten Kutzner
Enforced rotation: Remo
v
ed
unused enum
commit
|
commitdiff
|
tree
2010-08-27
Carsten
K
utzn
e
r
Merge branch
're
l
ease-4-
5
-
p
atche
s
' into
rotation-4-5
commit
|
commitdiff
|
tree
2010-07-29
Carst
e
n Ku
t
zner
Merge
b
ranch 'master' i
n
to rotati
o
n
commit
|
commitdiff
|
tree
2010-07-28
Ca
r
sten
K
utzner
Merge
b
r
anch 'master' into
rotation
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kutzner
M
erg
e
branch 'master' into rotation
commit
|
commitdiff
|
tree
2010-07-27
Ca
r
sten Ku
t
zner
Enforced
rotation: corrected variable
t
ype
commit
|
commitdiff
|
tree
2010-07-27
C
a
rsten K
u
tzner
Merge
b
ranch 'mas
t
er' into rotation
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kutzner
Merge
b
ranch 'master' int
o
rotati
o
n
commit
|
commitdiff
|
tree
2010-07-26
Carsten Kutzner
M
e
rge branch '
m
aster
'
into rotation
commit
|
commitdiff
|
tree
2010-07-26
Car
s
ten Kutzner
En
f
orced rotation: add string
.
h
h
e
ader
commit
|
commitdiff
|
tree
2010-07-23
C
a
rs
t
en
Ku
t
z
ner
Merge
b
ranch
'master
'
into ro
t
a
t
io
n
commit
|
commitdiff
|
tree
2010-07-23
Ca
r
sten Kutzn
e
r
Enfo
r
c
ed rotation:
do n
o
t print diagnostic
outpu
t
commit
|
commitdiff
|
tree
2010-07-22
Carsten
K
u
tzner
Removed
/
/ comment in qm_orca
.
c
commit
|
commitdiff
|
tree
2010-07-22
Carsten Kutz
n
er
Me
r
ge branch 'master' into rota
t
ion
commit
|
commitdiff
|
tree
2010-07-21
Carsten Kutzner
Mer
g
e
br
a
nch 'master' into rot
a
tion
commit
|
commitdiff
|
tree
2010-07-21
Carsten Kutzner
En
f
orced rotat
i
on
commit
|
commitdiff
|
tree
2010-07-21
C
a
r
sten Kutzner
Merge
b
ran
c
h 'master'
into rotation
commit
|
commitdiff
|
tree
2010-07-20
Carsten
Kutzner
Merge branch
'
master' into rotation
commit
|
commitdiff
|
tree
2010-07-19
Car
s
ten Kutz
n
er
Enforced r
o
tation: fix masses
a
rray
commit
|
commitdiff
|
tree
2010-07-19
C
a
r
sten Kut
z
ner
Merge b
r
anch 'mast
e
r' i
n
t
o
rotati
o
n
commit
|
commitdiff
|
tree
2010-07-16
Carsten Ku
t
z
ner
Merge branch 'maste
r
'
into rotat
i
on
commit
|
commitdiff
|
tree
2010-07-14
Carst
e
n Kutzner
Fixed seve
r
a
l
mi
n
or issues in ED
/
f
l
ooding modul
e
commit
|
commitdiff
|
tree
2010-07-13
Carste
n
Kutzner
Merge branch 'master
'
into rotatio
n
commit
|
commitdiff
|
tree
2010-07-12
Carsten Kutzner
g
_
tune_pme n
o
w
recalcula
t
es scaling factors from actual
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
Carste
n
Kutzner
Merge branch
'master
'
into rotation
commit
|
commitdiff
|
tree
2010-07-06
C
a
rsten
Kutzner
Enforce
d
r
o
tatio
n
: precalcu
l
ation of inner
s
um
for
.
.
.
commit
|
commitdiff
|
tree
2010-06-29
Carsten Kutzner
a
d
d -cpnum support to g_tune_p
m
e
commit
|
commitdiff
|
tree
2010-06-28
C
arsten K
u
tzner
moved er
r
or-check a
f
t
er
logfile parsing
commit
|
commitdiff
|
tree
2010-06-25
Carsten Kutzner
Par
s
e
stde
r
r of tuning runs to
c
atch fa
t
al errors which
.
.
.
commit
|
commitdiff
|
tree
2010-06-25
C
a
r
s
ten K
u
tzner
h
i
dde
n
-passa
l
l o
p
t
i
on can be used to a
d
d
e
xtra st
r
ings
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Carsten Kutzner
s
p
eed up tuning for large numbe
r
s of processes
commit
|
commitdiff
|
tree
2010-06-24
Carst
e
n Kutzner
try
to avoid w
e
i
rd PME/PP com
b
i
n
a
t
ions in g
_
tune_pme
commit
|
commitdiff
|
tree
2010-06-22
Carsten Kutzner
g_t
u
ne_pme
n
ow also upd
a
t
es rlistlong
etc
.
commit
|
commitdiff
|
tree
2010-06-21
Car
s
ten Kutzner
g
_
tune
_
p
m
e: add opt
i
on to c
h
oose how np
r
o
cs is passed
.
.
.
commit
|
commitdiff
|
tree
2010-06-17
Carst
e
n Kutzner
Merge bra
n
c
h 'master' o
f
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-17
Carste
n
K
utzner
fixe
d
t
u
ning for loadleveler a
n
d updated it to
modified
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
C
arsten
K
utzner
fixe
d
g_tune_
p
me for th
e
us
e
with I
B
M's poe
commit
|
commitdiff
|
tree
2010-06-08
Ca
r
sten Kutzner
fixed continu
a
ti
o
n ru
n
s with essential dynami
c
s
commit
|
commitdiff
|
tree
2010-06-04
Carsten
K
u
tzner
removed t
o
do i
t
em
commit
|
commitdiff
|
tree
2010-06-04
Carsten Kutzner
fixed t
u
ning with checkpoi
n
t files
commit
|
commitdiff
|
tree
2010-06-04
Carst
e
n Kutzner
fixed file
a
ppending for essent
i
al d
y
namics
output
.
.
.
commit
|
commitdiff
|
tree
2010-06-04
Carste
n
K
u
tz
n
e
r
fixed -deffnm opt
i
on for g
_
tune_pme
commit
|
commitdiff
|
tree
2010-06-03
Ca
r
sten Kutzner
Enf
o
rce
d
rotat
i
o
n: ISO, ISO-PF, PM,
P
M-
P
F now h
a
ve
.
.
.
commit
|
commitdiff
|
tree
2010-04-29
Carsten Kutzn
e
r
Enfo
r
ced ro
t
ation: started
to im
p
lement mass
-
weigh
t
ed
.
.
.
commit
|
commitdiff
|
tree
2010-04-23
Carsten Kutzner
M
erge branch
'master' of
g
it
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-04-23
Carsten Kutzn
e
r
fix
e
d s
e
g
v's in gmx
_
clus
t
er when used with
x
pm input
.
.
.
commit
|
commitdiff
|
tree
2010-03-29
Carsten
Kutz
n
er
No
t
e
commit
|
commitdiff
|
tree
2010-02-03
Cars
t
en
Kutzner
Updated e
d
sam
.
h
commit
|
commitdiff
|
tree
2010-02-03
Carsten Kut
z
n
e
r
R
e
moved
u
sele
s
s code in d
d
_make_
l
ocal_
g
roup_indices
commit
|
commitdiff
|
tree
next