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Merge branch 'release-4-5-patches'
2010-12-02
Car
s
ten
K
utz
n
er
Merge branc
h
'release-4-5-pat
c
hes'
commit
|
commitdiff
|
tree
2010-11-30
C
a
rsten Kut
z
ner
Merg
e
bran
c
h
'
mas
t
er' of gi
t
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-11-26
C
a
r
s
t
en Kutzner
Enforced r
o
tation: f
i
xed torque c
a
lculation f
o
r
F
LEX
.
.
.
commit
|
commitdiff
|
tree
2010-11-23
C
a
rsten Kut
z
ner
Merge branch 'mas
t
e
r' of git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-11-23
Carsten Kutzner
Enforced
rotation: code cle
a
nup
commit
|
commitdiff
|
tree
2010-11-18
Carst
e
n
Ku
t
z
n
er
Better des
c
r
ip
t
ion of
r
otation options
commit
|
commitdiff
|
tree
2010-11-17
Carsten Kutzner
R
emoved unnecessary
i
nclude
commit
|
commitdiff
|
tree
2010-11-17
Carsten Ku
t
z
n
er
M
e
rge branch 'rota
t
ion'
commit
|
commitdiff
|
tree
2010-11-17
Carsten K
u
tzner
Merge branch
'
r
e
l
ease-4
-
5-patches'
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzner
M
e
rge branch 'ro
t
a
tion-4-5' into
r
otation
commit
|
commitdiff
|
tree
2010-11-15
C
a
rsten
K
u
t
z
n
e
r
Enforced ro
t
ation: d
e
f
i
n
e Gaussian norm
commit
|
commitdiff
|
tree
2010-11-15
Carst
e
n
Kutzner
Merge branc
h
'rotation-4-5'
i
n
to rotatio
n
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzner
Enforce
d
rotati
o
n
:
u
se the right
t
px_version
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzner
E
n
forced rotation: set the
r
ight tpx_v
e
rsion
commit
|
commitdiff
|
tree
2010-11-15
C
a
rsten Kut
z
ner
Mer
g
e
b
r
anch 're
l
e
ase-4-5-patches' in
t
o
rotati
o
n-4-5
commit
|
commitdiff
|
tree
2010-11-08
Carsten
K
u
tzner
Merge br
a
n
ch
'master
'
into rotation
commit
|
commitdiff
|
tree
2010-11-08
Carst
e
n Kutzner
Mer
g
e bran
c
h 'ro
t
atio
n
-4
-
5' into rotation
commit
|
commitdiff
|
tree
2010-11-08
Carst
e
n Kutzner
Enfo
r
ced rotatin
:
Put
in check
f
or a
c
os value; enhanc
e
d
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
Carsten Kutzne
r
Merg
e
branch 're
l
eas
e
-4-
5
-patches' into
rotation-
4
-
5
commit
|
commitdiff
|
tree
2010-11-05
C
a
rst
e
n
K
u
tzner
M
e
rge branch 'rotation-4-5' i
n
to rotation
commit
|
commitdiff
|
tree
2010-11-05
C
arsten Kut
z
ner
F
l
e
x
ible RMSD
f
itting
is
n
ow optiona
l
l
y
mass-w
e
ighted
commit
|
commitdiff
|
tree
2010-11-05
Carsten Kutzne
r
P
r
int war
n
i
n
g
when
r
eference file is set but could
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
Carsten Kutz
n
er
Merg
e
branch
'
rel
e
ase-4-5
-
patches' into
rotation
-
4-5
commit
|
commitdiff
|
tree
2010-11-04
Carsten Kutzner
M
erge
b
ranch 'rotation-4-5' in
t
o rotation
commit
|
commitdiff
|
tree
2010-11-04
Carste
n
Kutzner
Doxygen comment for d
d
_make_local_rotation_groups
commit
|
commitdiff
|
tree
2010-11-04
Car
s
ten Kutzner
Merge br
a
nch
'
mast
e
r
'
into
r
o
tation
commit
|
commitdiff
|
tree
2010-11-04
Ca
r
sten
K
u
tzner
Merge bran
c
h
'r
e
le
a
s
e
-4-5-patche
s
' into
rot
a
tion-4-5
commit
|
commitdiff
|
tree
2010-11-04
Carsten Kutzner
M
erge br
a
nch 'rotation-4-5' into rotation
commit
|
commitdiff
|
tree
2010-11-04
Carsten Kut
z
n
e
r
U
p
dated n
o
rmalization factor
commit
|
commitdiff
|
tree
2010-10-29
Carsten Kutzner
F
i
xed
s
eg
v
in gmx_hbo
n
d
commit
|
commitdiff
|
tree
2010-10-22
C
ars
t
e
n Kutzner
Fixed segv i
n
g_po
t
enti
a
l
.
Field output h
a
s now also
.
.
.
commit
|
commitdiff
|
tree
2010-09-22
Carst
e
n Kutzne
r
Merge branch 'rot
a
t
i
on-4-5
'
into r
o
tation
commit
|
commitdiff
|
tree
2010-09-22
Ca
r
sten Kutz
n
er
Enforced rotati
o
n
:
c
orrected PBC treatment
commit
|
commitdiff
|
tree
2010-09-22
Carsten K
u
t
z
n
e
r
Me
r
ge branch 'rotation-4-5'
into rotation
commit
|
commitdiff
|
tree
2010-09-22
C
arsten
K
utzner
Merg
e
br
a
nch 'release-4-5
-
patche
s
' into ro
t
ati
o
n-4-5
commit
|
commitdiff
|
tree
2010-09-21
Carsten Kut
z
ner
Adde
d
missi
n
g #ifdef around MPI directive
commit
|
commitdiff
|
tree
2010-09-20
C
a
r
s
t
e
n
Kutzner
gmx_pme_error now uses at mos
t
all charg
e
s for
t
he
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Car
s
ten Kutzner
M
e
rge branch 'rotation-4-5' into ro
t
at
i
on
commit
|
commitdiff
|
tree
2010-09-20
Carste
n
K
utzner
Enforced rot
a
t
i
on: Issue a war
n
i
ng when actual
box
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Carsten Kutzner
Merge branch 'rel
e
ase
-
4-5-
p
a
tches' into rotation
-
4-5
commit
|
commitdiff
|
tree
2010-09-17
C
arsten Kutzner
Fixed
rep
r
oducibility
of g_p
m
e_error results
i
n
par
a
llel
commit
|
commitdiff
|
tree
2010-09-17
C
a
rsten
Ku
t
zner
Merge b
r
anch 'rota
t
i
o
n-4
-
5' into rotat
i
on
commit
|
commitdiff
|
tree
2010-09-17
Carste
n
K
u
tz
n
er
Enforced r
o
tat
i
on: be
more verbose if -v swit
c
h
i
s
.
.
.
commit
|
commitdiff
|
tree
2010-09-17
C
a
rsten Kutzner
Merge
branc
h
'r
e
lease-4-5
-
patch
e
s' into rotat
i
on-4-5
commit
|
commitdiff
|
tree
2010-09-16
Car
s
ten Kutzner
M
erge b
r
an
c
h
'rota
t
ion-4-5' int
o
r
o
tation
commit
|
commitdiff
|
tree
2010-09-16
Carsten
Kutzner
Enforced rotation now u
s
es
thr
e
a
d-
s
a
ve gmx_q
s
ort
commit
|
commitdiff
|
tree
2010-09-16
Cars
t
en Kutzner
Merg
e
b
r
anch 'rotation-4-5' into rotation
commit
|
commitdiff
|
tree
2010-09-16
Carsten K
u
tzner
E
n
forced rotation
:
added
f
l
e
x
-t
and fle
x
2
-
t potentials
commit
|
commitdiff
|
tree
2010-09-14
Car
s
t
e
n Kutzner
Removed
u
nused code from g_pme_err
o
r
commit
|
commitdiff
|
tree
2010-09-14
Carst
e
n Kutzner
Merge branch 'release-4-
5
-patches'
into rotat
i
on-4-5
commit
|
commitdiff
|
tree
2010-09-01
Carsten
Kut
z
ner
Fixed make_edi when no
f
i
tting was
d
one in g_covar
commit
|
commitdiff
|
tree
2010-08-30
Car
s
ten Kutzner
Enforced rotation: preparations for flex-
t
and flex
2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
C
a
r
s
ten Kut
z
ner
Enforc
e
d
r
o
t
ation:
p
r
e
pa
r
ations for flex
-
t an
d
flex2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
C
a
rsten Kutz
n
er
Merg
e
branch 'ma
s
ter
'
into rotation
commit
|
commitdiff
|
tree
2010-08-30
Carsten
K
utzner
Merg
e
branch '
r
elease-4-5-patches' i
n
to rotati
o
n-4
-
5
commit
|
commitdiff
|
tree
2010-08-27
C
a
rs
t
en Ku
t
zner
Enforced rotat
i
on: Re
m
oved unused
e
num
commit
|
commitdiff
|
tree
2010-08-27
Cars
t
en Kutzner
M
e
rge branch 'mas
t
er' into
r
otatio
n
commit
|
commitdiff
|
tree
2010-08-27
Carsten Ku
t
zner
Enforced rotation: Removed u
n
used
enum
commit
|
commitdiff
|
tree
2010-08-27
Carsten Kutzn
e
r
Merge branch 'releas
e
-4
-
5-patches' into rotation-4-5
commit
|
commitdiff
|
tree
2010-07-29
Carsten Kutzn
e
r
Merge branch
'
m
a
s
ter
'
i
n
to rotati
o
n
commit
|
commitdiff
|
tree
2010-07-28
Carsten Kut
z
ner
Merge bra
n
ch 'master' into r
o
tati
o
n
commit
|
commitdiff
|
tree
2010-07-27
Ca
r
st
e
n Kut
z
ne
r
Merge branch '
m
aster
'
into rotation
commit
|
commitdiff
|
tree
2010-07-27
C
arsten Kutzner
E
n
f
orced rot
a
t
io
n
: correc
t
ed vari
a
ble
type
commit
|
commitdiff
|
tree
2010-07-27
C
a
rsten Kutzne
r
Merge branch 'ma
s
ter' into rotation
commit
|
commitdiff
|
tree
2010-07-27
Cars
t
en Kut
z
ner
Mer
g
e branc
h
'master'
i
nto rotation
commit
|
commitdiff
|
tree
2010-07-26
Carsten Kutzner
M
e
rge
b
ranch 'master' into rotation
commit
|
commitdiff
|
tree
2010-07-26
Carsten Kutzner
Enforced rota
t
ion: add string
.
h
head
e
r
commit
|
commitdiff
|
tree
2010-07-23
Carsten Ku
t
zner
M
e
rge
branch
'master' into rotat
i
on
commit
|
commitdiff
|
tree
2010-07-23
Carste
n
Kutzn
e
r
E
n
forced rotation: do not
print diagnostic out
p
u
t
commit
|
commitdiff
|
tree
2010-07-22
Carsten K
u
tz
n
er
Removed // comment
i
n qm_orca
.
c
commit
|
commitdiff
|
tree
2010-07-22
Carsten Kutzner
Merge branch 'master' int
o
rota
t
ion
commit
|
commitdiff
|
tree
2010-07-21
Carsten Kutzner
Merge branch 'master'
into r
o
tatio
n
commit
|
commitdiff
|
tree
2010-07-21
Carsten Ku
t
zner
Enforc
e
d rot
a
tio
n
commit
|
commitdiff
|
tree
2010-07-21
Car
s
ten
Kutzner
Merge branch '
m
aster' into
rotation
commit
|
commitdiff
|
tree
2010-07-20
C
a
rst
e
n Kut
z
n
e
r
Merge
b
ran
c
h 'master' into rot
a
tion
commit
|
commitdiff
|
tree
2010-07-19
Ca
r
sten Kutzner
E
nforc
e
d r
o
tatio
n
: fix masses array
commit
|
commitdiff
|
tree
2010-07-19
C
a
rsten Kutzne
r
Merge branch
'master' into rotat
i
on
commit
|
commitdiff
|
tree
2010-07-16
Carsten
Ku
t
zne
r
Merge branch '
m
aster' int
o
rotation
commit
|
commitdiff
|
tree
2010-07-14
C
a
r
sten
Kutzn
e
r
Fixed several m
i
nor issues
in ED/flooding
m
odule
commit
|
commitdiff
|
tree
2010-07-13
Carsten Kutzner
Merge branch 'm
a
s
ter' i
n
to ro
t
a
t
i
on
commit
|
commitdiff
|
tree
2010-07-12
C
a
r
sten Kut
z
ner
g_tu
n
e_pm
e
now re
c
alcula
t
es scaling
fac
t
ors f
r
om act
u
a
l
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
Carsten Kutzner
Mer
g
e
b
r
anch 'master
'
into ro
t
atio
n
commit
|
commitdiff
|
tree
2010-07-06
Carsten Kutzner
En
f
orced rotati
o
n: precalculation of inner sum for
.
.
.
commit
|
commitdiff
|
tree
2010-06-29
C
arsten Kutzner
a
dd
-cpnum sup
p
ort to g_tune_pme
commit
|
commitdiff
|
tree
2010-06-28
Carsten Kutzner
moved error-check after
logfile pa
r
s
i
ng
commit
|
commitdiff
|
tree
2010-06-25
C
arsten Kutzner
Parse stde
r
r of tuning runs to catch fatal
e
rrors wh
i
c
h
.
.
.
commit
|
commitdiff
|
tree
2010-06-25
Carsten Kutzner
hidden
-
passal
l
option
can be used
t
o
add extra strings
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Car
s
ten Kutzner
speed up tu
n
i
ng f
o
r large numbers of proces
s
es
commit
|
commitdiff
|
tree
2010-06-24
Carst
e
n
Kutzner
try to a
v
oid weird PME/PP com
b
inations
in g_tune_pme
commit
|
commitdiff
|
tree
2010-06-22
Ca
r
sten K
u
tzner
g_tune_p
m
e now als
o
updates rlistlong etc
.
commit
|
commitdiff
|
tree
2010-06-21
Carsten Kutzn
e
r
g_tune_pme: add opt
i
on to choose
h
ow np
r
ocs is passed
.
.
.
commit
|
commitdiff
|
tree
2010-06-17
Carsten Kutzner
Merge branch 'master' of gi
t
.
gromacs
.
o
r
g:groma
c
s
commit
|
commitdiff
|
tree
2010-06-17
Carsten Kutz
n
e
r
f
ixed tuning for
loadlevel
e
r and updated
i
t to modified
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
Carsten Kutzner
f
i
xed g_tune_pme for
the use with IBM's po
e
commit
|
commitdiff
|
tree
2010-06-08
Carsten Ku
t
z
n
er
fixed
continuation r
u
ns
wi
t
h
ess
e
ntial d
y
namics
commit
|
commitdiff
|
tree
2010-06-04
Carste
n
Kutzner
removed todo
i
tem
commit
|
commitdiff
|
tree
2010-06-04
C
arsten Kut
z
ner
fixed tuning
w
ith
c
heckpoint files
commit
|
commitdiff
|
tree
2010-06-04
Carsten Ku
t
zner
fixed file appending f
o
r e
s
se
n
tial dynam
i
c
s outp
u
t
.
.
.
commit
|
commitdiff
|
tree
2010-06-04
C
arste
n
Kutzner
fixed -d
e
ffnm opti
o
n fo
r
g_tune_
p
me
commit
|
commitdiff
|
tree
2010-06-03
Carsten Ku
t
z
n
er
Enforced
rota
t
ion:
ISO, ISO-
P
F, PM, P
M
-P
F
now have
.
.
.
commit
|
commitdiff
|
tree
next