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Merge branch 'release-4-5-patches'
2010-12-02
Carsten Kutzner
Merge
branch 'releas
e
-4-5-patches'
commit
|
commitdiff
|
tree
2010-12-02
ckutzne
Fixed ty
p
o
.
commit
|
commitdiff
|
tree
2010-11-30
Carsten Kut
z
n
er
Me
r
ge branch
'm
a
ster' of git
.
g
r
o
m
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-11-30
c
kut
z
n
e
P
roper appending wit
h
e
nforced rota
t
ion outpu
t
files
.
commit
|
commitdiff
|
tree
2010-11-26
Carst
e
n Ku
t
z
n
er
Enf
o
rced rotatio
n
: fixe
d
torque calc
u
lati
o
n
for FLEX
.
.
.
commit
|
commitdiff
|
tree
2010-11-23
Carsten Kutzner
Mer
g
e bra
n
c
h
'master' o
f
git
.
gr
o
mac
s
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-11-23
Carsten Kutzner
E
nforced rotatio
n
: code cleanup
commit
|
commitdiff
|
tree
2010-11-19
ckutzne
Fixed
segv in gmx_pme_error wh
e
n gromacs comp
i
led
w
i
th
.
.
.
commit
|
commitdiff
|
tree
2010-11-18
Carste
n
Kutzner
Bette
r
description of
rotation
options
commit
|
commitdiff
|
tree
2010-11-17
Carste
n
Kutzner
R
emoved unn
e
ces
s
ary include
commit
|
commitdiff
|
tree
2010-11-17
Carsten Kutzner
Merge branch 'rotation'
commit
|
commitdiff
|
tree
2010-11-17
Carste
n
Kutzner
Merg
e
bra
n
c
h 're
l
ease-4-5-patches'
commit
|
commitdiff
|
tree
2010-11-15
C
arsten Kutzner
Merge bran
c
h 'rotation-4-5' into rotation
commit
|
commitdiff
|
tree
2010-11-15
Ca
r
sten Kutzner
E
nforced rotation: de
f
ine Gaussian
n
orm
commit
|
commitdiff
|
tree
2010-11-15
Cars
t
e
n
Ku
t
z
ner
Merge branch 'ro
t
atio
n
-4-5' i
n
to
r
ota
t
i
on
commit
|
commitdiff
|
tree
2010-11-15
Carste
n
Kutzner
Enfor
c
ed r
o
tati
o
n: u
s
e t
h
e right tpx_version
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzne
r
Enforced rotation: se
t
the ri
g
h
t tpx_version
commit
|
commitdiff
|
tree
2010-11-15
C
a
rs
t
en Kutzner
Merge branch 'release-4-5-pat
c
hes' into rotation-4-5
commit
|
commitdiff
|
tree
2010-11-08
Car
s
ten Kutzner
Me
r
ge br
a
n
c
h 'master'
i
nto rotation
commit
|
commitdiff
|
tree
2010-11-08
Car
s
ten Kut
z
ner
Mer
g
e branch
'rotation
-
4-5' into rotation
commit
|
commitdiff
|
tree
2010-11-08
Ca
r
s
ten Kutzner
Enforced rotatin: Put in check for a
c
os value; en
h
anced
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
Carsten Kutzner
Merge bran
c
h 'release-4-5-pat
c
hes'
into rotation-4-5
commit
|
commitdiff
|
tree
2010-11-05
Carsten
Kutzner
Merge branch 'r
o
tation-4-5'
i
nto
r
otation
commit
|
commitdiff
|
tree
2010-11-05
Cars
t
en Kutzner
Flexible RMSD fitting i
s
now optionally mass-weigh
t
e
d
commit
|
commitdiff
|
tree
2010-11-05
C
a
rsten Kutzn
e
r
Print
w
arning w
h
en reference
file is set but
c
o
u
ld
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
Carsten
Ku
t
zn
e
r
Merg
e
branch 'release-4-5-patches
'
into r
o
ta
t
ion-4-5
commit
|
commitdiff
|
tree
2010-11-04
C
a
rst
e
n Kut
z
ner
Merge br
a
nch '
r
otation-4-5'
i
nto rotation
commit
|
commitdiff
|
tree
2010-11-04
Carsten
K
u
t
zner
D
oxygen c
o
mment for dd_make_local_rota
t
i
on_groups
commit
|
commitdiff
|
tree
2010-11-04
C
a
r
s
t
en
K
u
t
z
ner
Merge branch 'master' into
r
otation
commit
|
commitdiff
|
tree
2010-11-04
Carsten Ku
t
zner
Merge branch 'release-4-5-pa
t
ches' into rotat
i
on-4-5
commit
|
commitdiff
|
tree
2010-11-04
Car
s
ten Kutzner
Merge bra
n
ch 'rotation-4-
5
' into rota
t
ion
commit
|
commitdiff
|
tree
2010-11-04
Ca
r
s
ten K
u
t
z
n
e
r
Up
d
ated norma
l
ization
fac
t
or
commit
|
commitdiff
|
tree
2010-10-29
Carsten Kutzner
Fixe
d
segv in
gmx_hbond
commit
|
commitdiff
|
tree
2010-10-22
Carsten Kutzner
Fi
x
ed segv
in g_pot
e
ntial
.
Field
out
p
ut
h
a
s
now also
.
.
.
commit
|
commitdiff
|
tree
2010-09-22
Ca
r
sten Kutzn
e
r
Merge
b
ranch 'rot
a
t
ion-4-5' i
n
to rotation
commit
|
commitdiff
|
tree
2010-09-22
Carsten Kut
z
n
e
r
E
nforced r
o
tation: correct
e
d
PBC treatment
commit
|
commitdiff
|
tree
2010-09-22
Cars
t
en
K
utzner
M
e
rge b
r
anch '
r
otation-4-5' i
n
to rotatio
n
commit
|
commitdiff
|
tree
2010-09-22
C
a
rsten K
u
t
z
ner
Merge branc
h
'
r
elea
s
e
-4-5-pat
c
h
e
s' into rotation-4-5
commit
|
commitdiff
|
tree
2010-09-21
Carsten Kutzner
Added missing
#ifdef aroun
d
MPI di
r
e
ctive
commit
|
commitdiff
|
tree
2010-09-20
Ca
r
sten
Kutzner
gmx_pm
e
_error no
w
uses
at most all
charges
f
or the
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Ca
r
sten Kutzner
M
e
rge branch 'rotation-4-5' into r
o
tation
commit
|
commitdiff
|
tree
2010-09-20
Carste
n
Kut
z
ner
Enforced rot
a
tion: I
s
sue a warning
whe
n
actual
box
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Car
s
ten Kutzne
r
Merge
branch 'release-4-5-pa
t
c
hes' into rotation-4-5
commit
|
commitdiff
|
tree
2010-09-17
Carste
n
K
u
t
z
ner
Fixed reproducibility of g_
p
me_error res
u
lts in parallel
commit
|
commitdiff
|
tree
2010-09-17
C
a
rsten Kutz
n
er
Merg
e
branch 'rotatio
n
-4-5' i
n
t
o rotati
o
n
commit
|
commitdiff
|
tree
2010-09-17
Carsten K
u
tz
n
er
En
f
o
r
ced rota
t
ion: be
m
ore verbose if -v switch is
.
.
.
commit
|
commitdiff
|
tree
2010-09-17
Carsten Kutzner
M
e
rge bra
n
ch
'
r
ele
a
se-4-
5
-patches' into rota
t
ion-4-5
commit
|
commitdiff
|
tree
2010-09-16
Carsten Kutzn
e
r
Merge branch 'rotatio
n
-4-5' into rotation
commit
|
commitdiff
|
tree
2010-09-16
Carsten Kutzner
Enf
o
rc
e
d rotation no
w
use
s
thr
e
ad-save gmx_qsort
commit
|
commitdiff
|
tree
2010-09-16
Carsten Kutz
n
er
Merg
e
branch 'rotati
o
n-4-5' into rotation
commit
|
commitdiff
|
tree
2010-09-16
Ca
r
st
e
n Kutzner
Enforced r
o
tation: add
e
d flex-t
and f
l
e
x2-t
potentials
commit
|
commitdiff
|
tree
2010-09-14
Carsten Kutzner
Remov
e
d unused
c
ode f
r
om g_p
m
e_error
commit
|
commitdiff
|
tree
2010-09-14
Carst
e
n
K
u
tzn
e
r
Merge b
r
anch '
r
elea
s
e
-4
-
5-patches' into rotation-4-5
commit
|
commitdiff
|
tree
2010-09-01
Carsten Kutzner
Fixed
m
ake_edi
w
hen no fittin
g
was done in g_covar
commit
|
commitdiff
|
tree
2010-08-30
Car
s
ten Kutz
n
er
E
n
forced r
o
tat
i
on
:
prepar
a
tions for flex-t and flex2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Cars
t
en Kutzne
r
Enfor
c
ed rotati
o
n:
p
reparations for flex-t and
f
lex2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Carsten Kutzner
Merge b
r
anch 'mast
e
r' i
n
to rotat
i
on
commit
|
commitdiff
|
tree
2010-08-30
C
a
r
sten K
u
tzne
r
Merge b
r
anch
'
rele
a
se-4-5-patc
h
es' into rotatio
n
-4-5
commit
|
commitdiff
|
tree
2010-08-27
Ca
r
sten Kutzne
r
E
nforced r
o
tation:
Rem
o
ved unu
s
ed enum
commit
|
commitdiff
|
tree
2010-08-27
C
a
rsten Ku
t
zner
Merge branch 'master' into ro
t
at
i
on
commit
|
commitdiff
|
tree
2010-08-27
Cars
t
en K
u
t
zne
r
Enforce
d
rotati
o
n: R
e
moved unused
e
num
commit
|
commitdiff
|
tree
2010-08-27
Carsten K
u
tzner
Merge branch 'release
-
4-5-p
a
t
ches
'
in
t
o rotation-4
-
5
commit
|
commitdiff
|
tree
2010-07-29
Carsten Kutzner
Merge
branch 'mast
e
r'
i
nto
rotation
commit
|
commitdiff
|
tree
2010-07-28
Carsten Kutzne
r
Merge branch '
m
aster' in
t
o
r
otation
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kutzner
M
e
rge
b
ra
n
c
h
'
m
aster' into rotatio
n
commit
|
commitdiff
|
tree
2010-07-27
C
a
rsten
Kutzner
En
f
orced rotation:
corrected variable typ
e
commit
|
commitdiff
|
tree
2010-07-27
ckutzne
E
n
forced rotation: PBC imag
e
mu
s
t be chosen before
.
.
.
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kutzner
M
e
rge bran
c
h 'maste
r
' into
rotation
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kutzner
Me
r
ge branch 'm
a
ster' into rotation
commit
|
commitdiff
|
tree
2010-07-26
Carsten Kutzner
Me
r
ge branch 'master' i
n
to rotatio
n
commit
|
commitdiff
|
tree
2010-07-26
Carsten
Kutzner
Enforced rotation: add string
.
h head
e
r
commit
|
commitdiff
|
tree
2010-07-23
C
a
rste
n
Kutzn
e
r
Merge branch 'master' into rotation
commit
|
commitdiff
|
tree
2010-07-23
C
a
r
sten Kutzner
E
n
forc
e
d
r
otatio
n
: do no
t
print diagn
o
stic o
u
tput
commit
|
commitdiff
|
tree
2010-07-22
Carsten Kutzn
e
r
Removed //
c
omment in qm_o
r
ca
.
c
commit
|
commitdiff
|
tree
2010-07-22
Carsten
K
utz
n
er
Mer
g
e bran
c
h 'master
'
into r
o
tation
commit
|
commitdiff
|
tree
2010-07-21
ckutzne
Enforced rotation: clean up code
.
commit
|
commitdiff
|
tree
2010-07-21
Carsten Kutzn
e
r
Me
r
ge
bra
n
ch 'm
a
s
te
r
' into rotat
i
on
commit
|
commitdiff
|
tree
2010-07-21
C
arsten
K
utzne
r
Enforced rota
t
ion
commit
|
commitdiff
|
tree
2010-07-21
C
a
r
s
ten Kut
z
ner
M
erg
e
branch 'master' into rotati
o
n
commit
|
commitdiff
|
tree
2010-07-20
ckut
z
ne
Enforced rotation:
precal
c
inner sum for fl
e
x1 p
o
tential
.
.
.
commit
|
commitdiff
|
tree
2010-07-20
Ca
r
sten Kutzner
Me
r
ge bra
n
ch 'master'
in
t
o rota
t
io
n
commit
|
commitdiff
|
tree
2010-07-19
Carsten Kutzner
Enforced rotation:
f
i
x
m
asse
s
array
commit
|
commitdiff
|
tree
2010-07-19
Carsten Kutzne
r
Mer
g
e branch 'master
'
into rot
a
tion
commit
|
commitdiff
|
tree
2010-07-16
Carsten Kutzner
Merge branch 'master' into rotation
commit
|
commitdiff
|
tree
2010-07-16
cku
t
zne
remov
e
d //
c
omment
commit
|
commitdiff
|
tree
2010-07-16
ckutzne
E
nforced rot
a
t
ion: I
m
plemented a new
s
et of ro
t
a
tion
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
Carste
n
Ku
t
z
n
e
r
Fixed several minor issues
i
n ED/flooding
modul
e
commit
|
commitdiff
|
tree
2010-07-13
Carsten Kutzner
M
e
rg
e
br
a
n
c
h 'mast
e
r' into
r
otation
commit
|
commitdiff
|
tree
2010-07-12
C
arsten Kutzner
g_t
u
ne_
p
me no
w
recalc
u
lates sca
l
i
ng factors from a
c
tual
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
Car
s
ten Kutzner
Merg
e
branch 'mas
t
er' into rota
t
ion
commit
|
commitdiff
|
tree
2010-07-06
C
a
rsten Kutzne
r
E
n
f
orced rotation: precal
c
ula
t
i
o
n
of inner sum
f
o
r
.
.
.
commit
|
commitdiff
|
tree
2010-06-29
Carst
e
n Kutzner
add -cp
n
um support
t
o g_tune_p
m
e
commit
|
commitdiff
|
tree
2010-06-28
C
arsten Kutzn
e
r
m
o
ved
e
rror-check aft
e
r lo
g
file parsing
commit
|
commitdiff
|
tree
2010-06-25
Carsten Kutz
n
er
Parse stderr
of tuning runs to
catch fatal errors w
h
i
ch
.
.
.
commit
|
commitdiff
|
tree
2010-06-25
Carsten Ku
t
zner
hid
d
e
n
-
pas
s
a
l
l option can be us
e
d t
o
add extra strings
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Carsten
K
utzner
speed
up tuning for
large numbers of processes
commit
|
commitdiff
|
tree
2010-06-24
C
a
r
sten Kutz
n
er
try to avoid
w
eird PME/PP com
b
ina
t
i
ons in g_tun
e
_pme
commit
|
commitdiff
|
tree
2010-06-22
Car
s
te
n
Kutzner
g_tune_pm
e
now als
o
updates rlis
t
long
e
tc
.
commit
|
commitdiff
|
tree
2010-06-21
Carsten
K
utzner
g_tune_
p
me: add option to c
h
oo
s
e
h
o
w nproc
s
i
s passed
.
.
.
commit
|
commitdiff
|
tree
2010-06-17
Cars
t
en
K
u
t
z
ner
Merge branch
'mas
t
er
'
of git
.
g
r
o
m
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
next