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Merge branch 'release-4-5-patches'
2010-12-02
Carsten Kut
z
ner
Merge branch 're
l
ease
-
4
-
5-patches'
commit
|
commitdiff
|
tree
2010-11-30
C
ar
s
t
en
K
utz
n
er
M
erge
branch 'master' of gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-11-26
Car
s
ten Kutzner
E
n
fo
r
c
e
d
rot
a
tion: fixed t
o
rque calculation for
F
LE
X
.
.
.
commit
|
commitdiff
|
tree
2010-11-23
Carsten Kutzner
M
e
rge branch '
m
aster'
o
f
git
.
g
r
o
m
a
cs
.
org:g
r
om
a
c
s
commit
|
commitdiff
|
tree
2010-11-23
Carste
n
Kutz
n
er
Enforced
rotation: code cleanu
p
commit
|
commitdiff
|
tree
2010-11-18
C
a
rsten Kutzner
B
etter
description
of r
o
tation options
commit
|
commitdiff
|
tree
2010-11-17
Carste
n
K
u
tzner
Removed unnecess
a
ry include
commit
|
commitdiff
|
tree
2010-11-17
Ca
r
sten Kutzner
Merge branch 'ro
t
ation'
commit
|
commitdiff
|
tree
2010-11-17
Carsten Kutzner
Merge branch
'
r
elease-4-5-patche
s
'
commit
|
commitdiff
|
tree
2010-11-15
Carsten
Ku
t
z
n
er
Merge b
r
an
c
h 'rotat
i
o
n
-
4-5' into rotation
commit
|
commitdiff
|
tree
2010-11-15
Carste
n
Kutzner
Enforced rot
a
tion: de
f
ine Gaussian nor
m
commit
|
commitdiff
|
tree
2010-11-15
C
arsten Kutzner
Merge b
r
anch 'r
o
tation-4-5' int
o
rotation
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzner
E
nforc
e
d
rota
t
ion: use the
r
ight
t
px_
v
e
r
sio
n
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzner
Enforce
d
rota
t
ion: s
e
t the right tpx_ve
r
si
o
n
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzn
e
r
Merge branch 'release-4-
5
-patches' int
o
rotation-4-5
commit
|
commitdiff
|
tree
2010-11-08
Car
s
ten Kutzner
Merge b
r
an
c
h
'
master' into ro
t
a
t
i
on
commit
|
commitdiff
|
tree
2010-11-08
Carsten Kutzner
Merge branc
h
'rota
t
ion-4-5' into rota
t
i
o
n
commit
|
commitdiff
|
tree
2010-11-08
Carsten
K
ut
z
ner
Enforced rotatin: Put in chec
k
for aco
s
value; enhan
c
e
d
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
Car
s
t
e
n Kutzner
Merge
b
ranch 'release-4-5-patch
e
s' into rota
t
ion-4-5
commit
|
commitdiff
|
tree
2010-11-05
Ca
r
sten Kutzner
Merge branch
'
rotation-4-5
'
i
n
to rotation
commit
|
commitdiff
|
tree
2010-11-05
Carsten Kut
z
ne
r
Flexible RM
S
D fittin
g
is now
optio
n
ally ma
s
s-wei
g
h
t
ed
commit
|
commitdiff
|
tree
2010-11-05
Car
s
t
en Kutzner
Print warni
n
g
when refer
e
n
c
e fil
e
is set but could
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
Car
s
te
n
K
utzner
Merg
e
bra
n
c
h 'release-4-5-patches' int
o
r
o
tation-4-
5
commit
|
commitdiff
|
tree
2010-11-04
C
ar
s
t
en Kutzner
Merge
b
r
anch
'rotati
o
n-4-5
'
into
r
otation
commit
|
commitdiff
|
tree
2010-11-04
Carsten K
u
t
zner
Doxygen comment for dd_make_local_
r
otation_groups
commit
|
commitdiff
|
tree
2010-11-04
Carsten Kutz
n
e
r
Merge b
r
anch 'master
'
into
rotat
i
o
n
commit
|
commitdiff
|
tree
2010-11-04
Carsten Kut
z
ner
Merge branch 'release-4-5
-
patches
'
into rotation-4-5
commit
|
commitdiff
|
tree
2010-11-04
C
a
rst
e
n K
u
tzner
M
e
rge branch 'rotat
i
on-4-5' in
t
o rotation
commit
|
commitdiff
|
tree
2010-11-04
Car
s
ten Kutzner
Upd
a
ted norma
l
i
z
ation facto
r
commit
|
commitdiff
|
tree
2010-10-29
Carsten Kutzner
F
i
xed segv in
gmx_
h
bond
commit
|
commitdiff
|
tree
2010-10-22
Carsten Kutzner
Fixed
segv in g_potentia
l
.
Field
output
h
as now also
.
.
.
commit
|
commitdiff
|
tree
2010-09-22
Car
s
ten Kutzner
Mer
g
e
branch 'rotation-4-5'
i
nto
r
otation
commit
|
commitdiff
|
tree
2010-09-22
Ca
r
s
t
en Kutzner
Enforced r
o
t
ation: corrected PBC treatment
commit
|
commitdiff
|
tree
2010-09-22
Carsten Ku
t
zner
Me
r
ge branch 'r
o
tation-4-
5
'
i
n
t
o
rotat
i
on
commit
|
commitdiff
|
tree
2010-09-22
C
a
r
st
e
n K
u
t
z
ner
Merge branch
'
rel
e
ase-4-5
-
pa
t
c
hes' into rota
t
i
on-4
-
5
commit
|
commitdiff
|
tree
2010-09-21
Cars
t
en Kutzner
Added mis
s
ing #if
d
ef
aro
u
nd MPI d
i
rective
commit
|
commitdiff
|
tree
2010-09-20
Carsten Kutzner
gmx_pme_error
now uses
at most all charges for
t
he
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Carsten Kutzn
e
r
Merge branch '
r
ota
t
ion-4
-
5
' into r
o
ta
t
ion
commit
|
commitdiff
|
tree
2010-09-20
C
a
r
sten
K
utzner
Enforced
r
otation:
Is
s
ue
a
w
arning
when a
c
tua
l
box
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Carsten Kutzne
r
M
e
rge b
r
anc
h
'release
-
4-5-p
a
tches' into rotat
i
o
n-4-5
commit
|
commitdiff
|
tree
2010-09-17
C
a
r
sten Kut
z
ner
Fixed reproducibility of g_pme_erro
r
results in
p
arallel
commit
|
commitdiff
|
tree
2010-09-17
Carsten Kutzner
Me
r
ge b
r
anch 'rotation-4-5' int
o
rotati
o
n
commit
|
commitdiff
|
tree
2010-09-17
Carsten Kutzner
Enforced rotation:
be more v
e
rbose if -v switch
i
s
.
.
.
commit
|
commitdiff
|
tree
2010-09-17
Carsten
K
utzn
e
r
Merge branch 'release-4-5-patches' into rotation-4
-
5
commit
|
commitdiff
|
tree
2010-09-16
C
a
r
sten Ku
t
zn
e
r
Merge branch 'rot
a
t
ion-4-5' into rot
a
tion
commit
|
commitdiff
|
tree
2010-09-16
Carsten
Kutz
n
er
Enf
o
rce
d
rota
t
ion now uses
thread
-
save gm
x
_qsort
commit
|
commitdiff
|
tree
2010-09-16
Carsten Kutz
n
er
Merge b
r
anc
h
'rotation-4-5' into rota
t
ion
commit
|
commitdiff
|
tree
2010-09-16
Carsten
K
utzner
Enforced rota
t
ion: added
flex-t and flex2-t potentials
commit
|
commitdiff
|
tree
2010-09-14
Carste
n
Kutzner
Removed
u
n
used code fro
m
g_pme_error
commit
|
commitdiff
|
tree
2010-09-14
Carsten Kutzner
Merge bran
c
h
'release-4-5-patches' into
r
otat
i
on-4-5
commit
|
commitdiff
|
tree
2010-09-01
Car
s
ten Kutzner
Fixed m
a
ke_e
d
i when no fitting was done
i
n g_covar
commit
|
commitdiff
|
tree
2010-08-30
Carsten Kutzner
Enforced r
o
tation: preparations for fle
x
-t and flex2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
C
arsten Kutzner
Enforced rotation:
p
r
e
parat
i
ons for flex-t and fl
e
x
2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Cars
t
en K
u
t
zner
Me
r
g
e branch 'm
a
ster' into rotation
commit
|
commitdiff
|
tree
2010-08-30
Carsten Kutzner
Mer
g
e
branch
'
rel
e
ase-4-5-patc
h
es' into rot
a
t
i
on-4-5
commit
|
commitdiff
|
tree
2010-08-27
Ca
r
s
t
en
K
u
tzner
Enforc
e
d ro
t
a
t
ion
:
Removed
u
nused en
u
m
commit
|
commitdiff
|
tree
2010-08-27
C
a
rst
e
n Kutzner
Merge bran
c
h 'master'
i
nto r
o
tation
commit
|
commitdiff
|
tree
2010-08-27
Carsten Kutzner
E
nforced
rotation: Removed unused enum
commit
|
commitdiff
|
tree
2010-08-27
Carste
n
Kutzner
M
e
rge branch
'release-4-5-pa
t
ches' into
r
otation-4
-
5
commit
|
commitdiff
|
tree
2010-07-29
Carsten Kutzner
Merge branch 'master' into rotation
commit
|
commitdiff
|
tree
2010-07-28
Ca
r
st
e
n Kutz
n
er
M
e
r
ge br
a
nch 'maste
r
' into rotation
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kutzner
Merge branch 'mas
t
er' into
rot
a
tion
commit
|
commitdiff
|
tree
2010-07-27
Cars
t
en K
u
tzner
Enforce
d
r
otat
i
on: corrected var
i
able ty
p
e
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kut
z
n
er
Merge
branch 'm
a
st
e
r' into rotati
o
n
commit
|
commitdiff
|
tree
2010-07-27
C
a
r
sten Ku
t
zner
M
erge branc
h
'master' into rotation
commit
|
commitdiff
|
tree
2010-07-26
Ca
r
sten Kutzner
Merge branch 'ma
s
ter' int
o
rot
a
tion
commit
|
commitdiff
|
tree
2010-07-26
Car
s
t
e
n Kut
z
ner
Enforc
e
d rotation:
a
dd string
.
h header
commit
|
commitdiff
|
tree
2010-07-23
Ca
r
sten Kutz
n
e
r
Merge branch 'master' into ro
t
ation
commit
|
commitdiff
|
tree
2010-07-23
Carsten
Kutzner
E
nfo
r
c
e
d rotation: do not p
r
in
t
diagnostic output
commit
|
commitdiff
|
tree
2010-07-22
Carsten Kut
z
n
e
r
Removed // comment in qm
_
o
rca
.
c
commit
|
commitdiff
|
tree
2010-07-22
Carste
n
Kutzner
Me
r
ge bran
c
h '
m
a
s
ter' int
o
r
otati
o
n
commit
|
commitdiff
|
tree
2010-07-21
C
a
rsten
Kutzner
Merge
b
ran
c
h 'master' into
rotation
commit
|
commitdiff
|
tree
2010-07-21
Carsten Kutzner
Enforc
e
d r
o
t
ation
commit
|
commitdiff
|
tree
2010-07-21
Carsten
K
utzner
Merge b
r
anc
h
'master' into rotation
commit
|
commitdiff
|
tree
2010-07-20
C
arsten
K
u
tzner
Merge br
a
nch 'ma
s
ter' into
r
otat
i
on
commit
|
commitdiff
|
tree
2010-07-19
Carsten Kutzner
Enf
o
rced r
o
t
a
tion: fi
x
mas
s
es ar
r
a
y
commit
|
commitdiff
|
tree
2010-07-19
Cars
t
en Kutzner
Merg
e
br
a
n
c
h 'maste
r
'
into rotation
commit
|
commitdiff
|
tree
2010-07-16
Ca
r
sten
K
utzn
e
r
Merge
b
ran
c
h 'master' into rot
a
ti
o
n
commit
|
commitdiff
|
tree
2010-07-14
Carsten Kutzner
Fixed
several mino
r
issues in ED/floodi
n
g mod
u
le
commit
|
commitdiff
|
tree
2010-07-13
Carsten Kut
z
ner
Merge bran
c
h 'master' into ro
t
ation
commit
|
commitdiff
|
tree
2010-07-12
C
a
rsten Kutz
n
er
g_tune_pme now re
c
alculat
e
s scaling fa
c
tors f
r
om
a
ct
u
al
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
Carsten K
u
tzner
Merge branch 'master' into rotation
commit
|
commitdiff
|
tree
2010-07-06
Carst
e
n Kutzner
E
n
f
o
rced rotation: precal
c
ulation of inn
e
r su
m
for
.
.
.
commit
|
commitdiff
|
tree
2010-06-29
C
a
rsten Kutzner
a
dd -cpnum support to
g
_t
u
ne_pme
commit
|
commitdiff
|
tree
2010-06-28
Ca
r
sten Kut
z
ner
moved er
r
or-che
c
k after logfile pars
i
ng
commit
|
commitdiff
|
tree
2010-06-25
Carsten K
u
tzner
Parse
stderr of tuning runs
t
o catch fatal
errors which
.
.
.
commit
|
commitdiff
|
tree
2010-06-25
Carsten K
u
tzner
hi
d
de
n
-passall option
can b
e
used
to add ext
r
a stri
n
gs
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Carsten Kutzner
speed
up tuning for la
r
ge
number
s
o
f
p
r
ocesses
commit
|
commitdiff
|
tree
2010-06-24
Carsten Kutzner
t
r
y to av
o
id
w
eird PME/PP
combina
t
ions in g_tune_pm
e
commit
|
commitdiff
|
tree
2010-06-22
Carsten Kutz
n
er
g_tune_pme now al
s
o u
p
dates rlistl
o
n
g
etc
.
commit
|
commitdiff
|
tree
2010-06-21
Carste
n
Kutzner
g_tune_p
m
e
:
add option to choose how
n
p
r
ocs is pas
s
e
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-17
Cars
t
e
n
Kutzner
Merge branch
'
master' of git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-17
Carsten Kutzner
fixe
d
tuni
n
g for loa
d
leveler and update
d
it to modified
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
Carsten
K
utzner
fixed g_tune_pme for the
use with IBM's
poe
commit
|
commitdiff
|
tree
2010-06-08
Carst
e
n
K
utzner
fixed
c
ontinuat
i
on
ru
n
s
wi
t
h
essential dynamics
commit
|
commitdiff
|
tree
2010-06-04
Carste
n
K
u
tzn
e
r
removed tod
o
i
t
em
commit
|
commitdiff
|
tree
2010-06-04
C
ar
s
ten
Kutzner
fixed tuning with checkpoint
f
iles
commit
|
commitdiff
|
tree
2010-06-04
Ca
r
sten Kutzner
fixed fi
l
e
appe
n
ding for essential
d
yna
m
i
cs output
.
.
.
commit
|
commitdiff
|
tree
2010-06-04
Carsten Kutzner
fixe
d
-deffnm option for g_tune_pme
commit
|
commitdiff
|
tree
2010-06-03
Carsten Kutzn
e
r
Enforced rotation: ISO,
I
S
O-P
F
,
PM,
PM-PF now have
.
.
.
commit
|
commitdiff
|
tree
next