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Moved pull initialization back to mdrunner
2010-11-15
Carsten Kutzner
En
f
orced rotatio
n
:
s
et the right
t
p
x_versio
n
commit
|
commitdiff
|
tree
2010-11-15
C
a
rsten K
u
t
z
n
e
r
Merge branch 'release-4-5-patches'
i
nto rotation-4-5
commit
|
commitdiff
|
tree
2010-11-08
Cars
t
en
Kutzner
Merg
e
branch 'master' i
n
t
o rotation
commit
|
commitdiff
|
tree
2010-11-08
Carsten Kutzner
M
e
rg
e
bran
c
h
'
r
otatio
n
-4-5'
into rotation
commit
|
commitdiff
|
tree
2010-11-08
C
a
rsten Kutzner
Enforced
rot
a
tin: Put
i
n ch
e
c
k for ac
o
s
value
;
enhance
d
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
Carsten
Kutzner
Merge b
r
anch 'relea
s
e-4-5-
p
atche
s
' into
rota
t
ion
-
4-5
commit
|
commitdiff
|
tree
2010-11-05
Carsten Kut
z
ner
Merge
b
ran
c
h
'rotation-4-5' into
r
otation
commit
|
commitdiff
|
tree
2010-11-05
Carsten Kutzner
Flexible
RMSD fit
t
ing
is n
o
w optionally mass
-
weighted
commit
|
commitdiff
|
tree
2010-11-05
Carsten Kutzner
Print warning when re
f
ere
n
ce
f
ile is s
e
t
b
ut c
o
u
l
d
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
C
arsten Kutzn
e
r
Merge branch 'relea
s
e-4-5-patches'
into rot
a
tio
n
-4-5
commit
|
commitdiff
|
tree
2010-11-04
Carsten Kutzner
Merge
b
r
an
c
h 'rotation-4-5' into rotati
o
n
commit
|
commitdiff
|
tree
2010-11-04
Carsten
K
u
tzner
Do
x
ygen comm
e
nt for dd_make_
l
ocal_rota
t
ion_groups
commit
|
commitdiff
|
tree
2010-11-04
Car
s
ten K
u
t
zner
Merge branch 'master' into rotation
commit
|
commitdiff
|
tree
2010-11-04
Ca
r
sten Kutzner
Merge
branch
'
r
eleas
e
-4-5-
p
at
c
hes' into
r
otation-
4
-5
commit
|
commitdiff
|
tree
2010-11-04
Carsten
Kutzne
r
Merge b
r
anch 'rotati
o
n-4-5' in
t
o
rotation
commit
|
commitdiff
|
tree
2010-11-04
Carsten
Kutzner
Upda
t
ed norma
l
ization fac
t
or
commit
|
commitdiff
|
tree
2010-10-29
Carsten Kut
z
ner
Fix
e
d segv i
n
gmx_hbond
commit
|
commitdiff
|
tree
2010-10-22
Carsten
K
utzner
Fixed
segv in g_poten
t
ial
.
F
i
e
l
d output has no
w
also
.
.
.
commit
|
commitdiff
|
tree
2010-09-22
Carsten Kutzner
Merge br
a
nch 'rotation-4-5' in
t
o rot
a
t
i
on
commit
|
commitdiff
|
tree
2010-09-22
Carsten K
u
t
z
ner
Enforced rotation:
c
orrected PBC treatm
e
nt
commit
|
commitdiff
|
tree
2010-09-22
Carsten Kutzner
Merge
branch
'rotat
i
on-4-5'
i
nt
o
rotation
commit
|
commitdiff
|
tree
2010-09-22
Cars
t
en
Kutzner
Merge b
r
anch 'release-4-5-patches' into rotat
i
o
n
-4-
5
commit
|
commitdiff
|
tree
2010-09-21
C
arsten
Kutz
n
e
r
Add
e
d
m
i
s
sing #
i
fdef around MP
I
dir
e
c
tive
commit
|
commitdiff
|
tree
2010-09-20
Carsten K
u
tzner
g
m
x_pme
_
error now uses at
most
all c
h
arges for
the
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Ca
r
ste
n
Kutzner
Merge bra
n
c
h '
r
otation-4
-
5' into rotation
commit
|
commitdiff
|
tree
2010-09-20
C
a
rst
e
n Kutzne
r
En
f
o
r
ce
d
ro
t
a
t
i
on: Issue a warning
when actual box
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Ca
r
s
ten Kutzner
Merge
b
ranch 'release-4-5
-
patc
h
es' i
n
to rota
t
ion-4
-
5
commit
|
commitdiff
|
tree
2010-09-17
Carsten Ku
t
zner
F
ixed
reproduci
b
ility of g_pme
_
error results in par
a
llel
commit
|
commitdiff
|
tree
2010-09-17
Cars
t
en Kutzn
e
r
Me
r
ge branch
'rotat
i
on-4
-
5' into ro
t
at
i
on
commit
|
commitdiff
|
tree
2010-09-17
C
arsten Kutzne
r
Enforce
d
r
o
tatio
n
: be
more verbose if -v switch is
.
.
.
commit
|
commitdiff
|
tree
2010-09-17
Carsten Kutzner
Merge bra
n
ch 'rel
e
ase-4-5-
p
atches' int
o
rotation-4-5
commit
|
commitdiff
|
tree
2010-09-16
Ca
r
sten Kutzner
Merge bra
n
ch '
r
ota
t
ion-4-5' into rotation
commit
|
commitdiff
|
tree
2010-09-16
Carsten Kutzner
Enforced rotation now uses thread-save gmx_qsort
commit
|
commitdiff
|
tree
2010-09-16
Carste
n
Kutz
n
e
r
Merge branch 'rotation-4-5'
i
nto r
o
tation
commit
|
commitdiff
|
tree
2010-09-16
Carsten Kutzner
E
n
f
o
rced
ro
t
at
i
on: added flex-t and fl
e
x
2-t potentials
commit
|
commitdiff
|
tree
2010-09-14
Ca
r
sten
K
utzn
e
r
R
emov
e
d unused code from g_pme_er
r
o
r
commit
|
commitdiff
|
tree
2010-09-14
Carst
e
n Ku
t
zner
Merge branch 'release-4-5-patch
e
s' into rotati
o
n
-
4-
5
commit
|
commitdiff
|
tree
2010-09-01
Carsten Kutzner
Fixe
d
make_edi
w
h
en no fitting
was done in g_cova
r
commit
|
commitdiff
|
tree
2010-08-30
Carsten K
u
tzner
Enforced ro
t
ation: preparatio
n
s for flex-t an
d
fle
x
2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Carsten Kutzn
e
r
Enforced rota
t
io
n
: preparations
for flex-t and fl
e
x2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Carsten Kutzner
Merge branc
h
'master' int
o
rot
a
tion
commit
|
commitdiff
|
tree
2010-08-30
Carsten Kutzne
r
Merge br
a
nch 'relea
s
e-4
-
5-
p
atches' in
t
o rotation-4-5
commit
|
commitdiff
|
tree
2010-08-27
Carste
n
Kut
z
ner
Enforced rotation: Removed unused enum
commit
|
commitdiff
|
tree
2010-08-27
Carsten Kut
z
ner
Merge b
r
anch 'm
a
s
ter'
i
nto
r
ot
a
tion
commit
|
commitdiff
|
tree
2010-08-27
C
arsten Kutzner
Enfor
c
ed
r
otat
i
on: Remove
d
unuse
d
e
n
u
m
commit
|
commitdiff
|
tree
2010-08-27
Carsten
K
utzner
Merge branch 'releas
e
-4-5
-
pa
t
ch
e
s
' int
o
rotation
-
4
-
5
commit
|
commitdiff
|
tree
2010-07-29
Carsten Kutzner
Merge bra
n
c
h
'
mas
t
er' into rotation
commit
|
commitdiff
|
tree
2010-07-28
Car
s
ten
K
u
tzner
Me
r
ge branch 'master' into rot
a
tion
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kutzner
Merge branch
'master'
into r
o
tati
o
n
commit
|
commitdiff
|
tree
2010-07-27
Carsten K
u
tz
n
er
Enforce
d
r
o
tation:
c
o
r
rected variable type
commit
|
commitdiff
|
tree
2010-07-27
C
arst
e
n Ku
t
zner
Merge bra
n
ch 'mas
t
er
'
into ro
t
a
tion
commit
|
commitdiff
|
tree
2010-07-27
Car
s
ten
Ku
t
zner
M
e
rge branch
'mast
e
r'
i
nto ro
t
atio
n
commit
|
commitdiff
|
tree
2010-07-26
Carsten
K
ut
z
n
e
r
Merge br
a
n
c
h
'
master' into
rotation
commit
|
commitdiff
|
tree
2010-07-26
Cars
t
en Kutzner
En
f
orced rotation: add stri
n
g
.
h header
commit
|
commitdiff
|
tree
2010-07-23
Carsten Kutz
n
er
Merge branch 'master' int
o
rot
a
tion
commit
|
commitdiff
|
tree
2010-07-23
Carsten Kutzner
E
n
forced rotati
o
n: do not print
diagnostic
o
utput
commit
|
commitdiff
|
tree
2010-07-22
Carsten Kutzner
Removed // comment i
n
qm
_
orca
.
c
commit
|
commitdiff
|
tree
2010-07-22
Carst
e
n Kutzner
Merge branch 'master' into rotati
o
n
commit
|
commitdiff
|
tree
2010-07-21
Carst
e
n Kutzner
Merge branch 'master' into rotatio
n
commit
|
commitdiff
|
tree
2010-07-21
Carst
e
n Kutzner
Enfo
r
c
e
d rotation
commit
|
commitdiff
|
tree
2010-07-21
Carsten Kutzne
r
Me
r
ge branch 'm
a
s
t
er' in
t
o rota
t
ion
commit
|
commitdiff
|
tree
2010-07-20
Carsten Kutzner
Merge bran
c
h 'master'
into r
o
tation
commit
|
commitdiff
|
tree
2010-07-19
Carsten Kutzner
Enf
o
rced
r
otation: fix
m
asse
s
array
commit
|
commitdiff
|
tree
2010-07-19
Carsten Kutzner
Merge branch 'master' into
r
o
tation
commit
|
commitdiff
|
tree
2010-07-16
C
ar
s
ten Kutzner
Merge branch 'master' into ro
t
ation
commit
|
commitdiff
|
tree
2010-07-14
Carsten Ku
t
zn
e
r
F
i
xe
d
several minor is
s
ues
i
n ED/flooding
module
commit
|
commitdiff
|
tree
2010-07-13
Carste
n
Kutz
n
er
M
e
rge branch 'master'
into
rotation
commit
|
commitdiff
|
tree
2010-07-12
Ca
r
sten Kutzner
g_tu
n
e_
p
me now
recalculates s
c
al
i
ng
f
actors from
actual
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
C
arste
n
Kutzner
Merge
bran
c
h 'ma
s
ter' into rotation
commit
|
commitdiff
|
tree
2010-07-06
Carsten Kutzner
E
n
forced rotation: precalculatio
n
of inner sum for
.
.
.
commit
|
commitdiff
|
tree
2010-06-29
Carsten Kutz
n
er
add -
c
p
n
um support to
g_tune_pme
commit
|
commitdiff
|
tree
2010-06-28
Carsten Kut
z
ner
moved erro
r
-check
a
fter log
f
i
l
e
parsing
commit
|
commitdiff
|
tree
2010-06-25
Carsten Kutzner
Parse stderr of t
u
ning ru
n
s to ca
t
ch fata
l
e
r
rors wh
i
c
h
.
.
.
commit
|
commitdiff
|
tree
2010-06-25
Carsten Kutzner
hidde
n
-passall o
p
tion
c
an be u
s
ed
t
o add
e
xtra stri
n
g
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
C
arsten Kutzner
spee
d
up tuning for large numbers of
p
r
ocesses
commit
|
commitdiff
|
tree
2010-06-24
Car
s
ten
Kutzne
r
t
r
y to avoid weird PME/P
P
co
m
binatio
n
s
in
g_tune_pme
commit
|
commitdiff
|
tree
2010-06-22
Car
s
ten Kutz
n
er
g_tune_pme now also update
s
rlistlon
g
etc
.
commit
|
commitdiff
|
tree
2010-06-21
Car
s
ten
Kutzner
g
_
tune_pme: add opt
i
on to choose how np
r
ocs
is passed
.
.
.
commit
|
commitdiff
|
tree
2010-06-17
C
arsten Kutz
n
e
r
Mer
g
e b
r
a
nch 'master'
o
f
git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-06-17
Carsten Kutzne
r
fixed tuning for loadleve
l
er and updated it to modified
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
Carsten Kutzner
fixed
g
_tune_pme for
the
u
se with IBM's
p
oe
commit
|
commitdiff
|
tree
2010-06-08
Cars
t
en Kutzner
fixed
continuatio
n
runs
w
ith
essent
i
al dynamics
commit
|
commitdiff
|
tree
2010-06-04
Car
s
ten
K
utzner
removed todo item
commit
|
commitdiff
|
tree
2010-06-04
Carsten Kutzner
fixe
d
tunin
g
with
c
h
e
ckpoint file
s
commit
|
commitdiff
|
tree
2010-06-04
Carsten Kutzn
e
r
fixed file appending
f
or
e
s
s
ential dynamics ou
t
put
.
.
.
commit
|
commitdiff
|
tree
2010-06-04
Carsten Kutzn
e
r
fixed -d
e
ffnm
o
ption
f
or g_tu
n
e_pme
commit
|
commitdiff
|
tree
2010-06-03
Carsten Kutzner
En
f
orced rotation: ISO, ISO-PF,
P
M,
PM-PF now have
.
.
.
commit
|
commitdiff
|
tree
2010-04-29
Carsten Kutz
n
er
Enforced rotation: started
to
im
p
lement mass-weighted
.
.
.
commit
|
commitdiff
|
tree
2010-04-23
Cars
t
en
K
u
tzn
e
r
Merge bran
c
h
'master' of git
.
g
r
omac
s
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-04-23
Carsten Kutzne
r
fixed
seg
v
's in gmx_clust
e
r
when
u
sed with xpm input
.
.
.
commit
|
commitdiff
|
tree
2010-03-29
Cars
t
en Kutzner
Note
commit
|
commitdiff
|
tree
2010-02-03
Cars
t
e
n Kutzner
Up
d
ated edsam
.
h
commit
|
commitdiff
|
tree
2010-02-03
Carsten Ku
t
zner
Removed useless code in dd
_
mak
e
_local_group_
i
ndices
commit
|
commitdiff
|
tree
2010-02-02
Carsten Kutz
n
er
Merge bra
n
ch '
m
aster' into
rot
a
tion
commit
|
commitdiff
|
tree
2010-02-02
Carsten Kut
z
ner
Enforced rotation: removed
u
nused c
o
de
i
n readrot
.
c
commit
|
commitdiff
|
tree
2010-01-26
Carsten Kutzner
Fixed
s
egv in m
a
k
e
_edi when no re
f
erence struc
t
ure
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
Carsten K
u
tz
n
er
Fixed segv in m
a
k
e_edi when no r
e
fere
n
ce structure
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Carsten K
u
tzner
E
nfor
c
e
d
r
o
t
a
tio
n
: more rigorous
calc
u
lat
i
on of ref
.
.
.
commit
|
commitdiff
|
tree
2010-01-20
Carsten Ku
t
zner
Enf
o
rced rotat
i
on: Details
&
Documentation in
.
h
commit
|
commitdiff
|
tree
2010-01-19
Carsten Kutzner
Mer
g
e
b
ranch 'master
'
into
rotation
commit
|
commitdiff
|
tree
next