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Merge branch 'master' of git.gromacs.org:gromacs
2010-11-30
Carsten Kutzner
Me
r
ge branch 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-11-26
Carsten Kutz
n
er
E
nforced rotation: fixed torque calculat
i
o
n
f
or F
L
EX
.
.
.
commit
|
commitdiff
|
tree
2010-11-23
Carsten Kutzner
Merge
b
ran
c
h 'mas
t
er' of git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-11-23
Carsten Kutzner
En
f
orced rotation
:
c
ode clea
n
u
p
commit
|
commitdiff
|
tree
2010-11-18
Carsten Kutzner
Better description of rotat
i
o
n
o
p
tions
commit
|
commitdiff
|
tree
2010-11-17
Carsten Kutzner
Removed unnece
s
s
a
ry include
commit
|
commitdiff
|
tree
2010-11-17
Carsten K
u
tzner
Me
r
g
e
branc
h
'rota
t
ion'
commit
|
commitdiff
|
tree
2010-11-17
Carsten Kutzner
M
erge branch
'
relea
s
e-4-5-p
a
tches'
commit
|
commitdiff
|
tree
2010-11-15
Carste
n
Kutzner
Merg
e
bran
c
h 'rotation-4-5
'
into rot
a
t
ion
commit
|
commitdiff
|
tree
2010-11-15
Carsten
K
utzner
Enforced
r
o
t
ation:
d
e
fin
e
G
a
ussian norm
commit
|
commitdiff
|
tree
2010-11-15
Ca
r
ste
n
Kutzner
M
erge bran
c
h 'rotation-4-5' into r
o
t
ation
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzner
E
n
forced ro
t
atio
n
: use
t
h
e righ
t
t
p
x_version
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzne
r
En
f
o
r
c
ed
rotati
o
n: set th
e
right tpx_version
commit
|
commitdiff
|
tree
2010-11-15
C
arsten Kutzner
Merge bra
n
ch 'release-4-5-patches' into rotation-
4
-5
commit
|
commitdiff
|
tree
2010-11-08
Carsten Kutzne
r
Merge branch 'master' into rotation
commit
|
commitdiff
|
tree
2010-11-08
Car
s
ten
Kutzner
Mer
g
e branch '
r
ota
t
ion-4-5
'
into ro
t
ation
commit
|
commitdiff
|
tree
2010-11-08
Carsten
Kutzner
Enforced
rot
a
tin:
P
u
t
in chec
k
for
a
cos
v
a
lue
;
en
h
a
nc
e
d
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
Ca
r
sten Kutz
n
er
M
e
rge branch '
r
e
l
ea
s
e-4-5-
p
atches' int
o
rota
t
ion-4-5
commit
|
commitdiff
|
tree
2010-11-05
Carsten Kutzn
e
r
Merge branch 'rotati
o
n-4-5' into
r
otatio
n
commit
|
commitdiff
|
tree
2010-11-05
C
arsten Kutzner
Flexi
b
le RMSD
fitting is now optionally ma
s
s-
w
eighted
commit
|
commitdiff
|
tree
2010-11-05
Carsten Ku
t
zner
Print w
a
rning
w
hen ref
e
rence file is set but co
u
l
d
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
Carsten
Kutzner
Merge bran
c
h 'rele
a
se-4-5-patches' into rotation-4-5
commit
|
commitdiff
|
tree
2010-11-04
Carsten
K
utzn
e
r
Merge branch
'
ro
t
ation-
4
-5'
int
o
rotation
commit
|
commitdiff
|
tree
2010-11-04
Carsten Kutz
n
er
Do
x
yg
e
n comment for dd_ma
k
e
_
l
ocal_rotation_groups
commit
|
commitdiff
|
tree
2010-11-04
Carsten Kutzn
e
r
Merge
b
ranch 'master' into rota
t
ion
commit
|
commitdiff
|
tree
2010-11-04
Car
s
ten Kutzne
r
Merge branch 'rel
e
ase-4-5-pat
c
hes'
i
nto rotation-4
-
5
commit
|
commitdiff
|
tree
2010-11-04
Ca
r
st
e
n Kutzner
Merge branch 'r
o
tation-4-5
'
in
t
o ro
t
ation
commit
|
commitdiff
|
tree
2010-11-04
Cars
t
e
n
Kutzner
Updated normaliza
t
ion factor
commit
|
commitdiff
|
tree
2010-10-29
Ca
r
s
t
en Ku
t
z
n
er
Fixed segv in
g
mx_
h
bond
commit
|
commitdiff
|
tree
2010-10-22
Ca
r
ste
n
Kutzner
Fi
x
ed s
e
g
v in g_potential
.
Field output has n
o
w also
.
.
.
commit
|
commitdiff
|
tree
2010-09-22
Carst
e
n Kut
z
n
e
r
M
e
rg
e
bran
c
h
'rotation-
4
-5' int
o
rotation
commit
|
commitdiff
|
tree
2010-09-22
Carsten Kutzn
e
r
Enf
o
rced r
o
tati
o
n:
c
orrected PBC tre
a
t
ment
commit
|
commitdiff
|
tree
2010-09-22
Carsten
K
utzner
Merge branch 'rotation-4-5'
int
o
rotat
i
on
commit
|
commitdiff
|
tree
2010-09-22
Ca
r
sten
Kutzn
e
r
Merge br
a
nc
h
'releas
e
-4
-
5-patches' int
o
ro
t
a
t
io
n
-4-5
commit
|
commitdiff
|
tree
2010-09-21
Carsten Kutzner
Added missing
#
if
d
ef
a
r
ound MPI
dire
c
tiv
e
commit
|
commitdiff
|
tree
2010-09-20
Car
s
ten Kutzner
gmx_p
m
e_error now
uses
at most all ch
a
rges
f
or th
e
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Carsten Ku
t
zner
M
e
rge branch 'rotation-4-5' into rota
t
ion
commit
|
commitdiff
|
tree
2010-09-20
C
arsten Kutzner
Enf
o
rce
d
r
o
tation: Issue
a
wa
r
ni
n
g when
actual box
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
C
a
rsten
Kutz
n
er
Merge b
r
a
nch 'rele
a
s
e
-4-5
-
patches' in
t
o rotatio
n
-4-5
commit
|
commitdiff
|
tree
2010-09-17
Cars
t
en
K
u
tzner
Fixe
d
repro
d
ucibility o
f
g_pme_error
resul
t
s in
p
arallel
commit
|
commitdiff
|
tree
2010-09-17
Carsten Kutzner
Merge branch
'rotation-4-5' into r
o
t
a
t
ion
commit
|
commitdiff
|
tree
2010-09-17
Cars
t
en Kutz
n
er
E
n
forced
r
otation: be
more ve
r
bose if -v switch is
.
.
.
commit
|
commitdiff
|
tree
2010-09-17
Ca
r
st
e
n Kutzner
Merge bran
c
h 'release-4-5
-
p
a
tches' into r
o
tation-4-
5
commit
|
commitdiff
|
tree
2010-09-16
C
a
rs
t
en Kutzne
r
Merge branch 'rotation-4-5' into rotation
commit
|
commitdiff
|
tree
2010-09-16
Carsten Kutz
n
er
Enforced rotat
i
on n
o
w u
s
es thread
-
s
ave gm
x
_
q
s
ort
commit
|
commitdiff
|
tree
2010-09-16
Cars
t
en
K
utz
n
er
Merge branch
'
rotati
o
n
-
4
-
5' into rotation
commit
|
commitdiff
|
tree
2010-09-16
Carst
e
n Kutzner
En
f
orce
d
rotation: added
flex-t
a
n
d
flex
2
-
t
potentials
commit
|
commitdiff
|
tree
2010-09-14
Carsten Kutzn
e
r
Re
m
oved unused code fro
m
g_pme
_
er
r
or
commit
|
commitdiff
|
tree
2010-09-14
Carsten
K
ut
z
ner
Merge b
r
a
n
ch 'release-4-
5
-p
a
t
c
h
e
s' in
t
o
r
o
tati
o
n-4-5
commit
|
commitdiff
|
tree
2010-09-01
Car
s
ten Kutzner
Fixed ma
k
e_edi
w
hen no fitting
w
as done in
g_
c
ovar
commit
|
commitdiff
|
tree
2010-08-30
Cars
t
en Kutzner
E
n
forced rotation:
preparations for flex-t and flex2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Car
s
ten Kutzner
Enforced
r
otation: preparations for
f
l
ex-t
a
nd fle
x
2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Carst
e
n
Kutzner
Merge branch '
m
ast
e
r
' into
r
otation
commit
|
commitdiff
|
tree
2010-08-30
Carsten Kutzner
Merge branch 'release-4-5-p
a
tches' int
o
rotatio
n
-4-
5
commit
|
commitdiff
|
tree
2010-08-27
C
a
rsten Kutzner
En
f
o
r
ced
rot
a
tion: Removed unused e
n
um
commit
|
commitdiff
|
tree
2010-08-27
C
a
rs
t
en Kutzner
Merge bra
n
ch 'ma
s
ter' into rotation
commit
|
commitdiff
|
tree
2010-08-27
Carsten Kutz
n
er
E
n
forced rotatio
n
:
Remo
v
ed unused enum
commit
|
commitdiff
|
tree
2010-08-27
Carsten
Kutzner
Merg
e
branch 'release-4-
5
-p
a
tches' into rotation-4-5
commit
|
commitdiff
|
tree
2010-07-29
Carst
e
n Kutz
n
er
Merg
e
b
r
anch 'mast
e
r' i
n
to rotatio
n
commit
|
commitdiff
|
tree
2010-07-28
Cars
t
en K
u
tzner
Merg
e
bra
n
ch
'
mas
t
er
'
in
t
o
r
otati
o
n
commit
|
commitdiff
|
tree
2010-07-27
C
arsten Kutzner
Me
r
ge branch 'maste
r
'
into rotati
o
n
commit
|
commitdiff
|
tree
2010-07-27
C
a
rste
n
Kutzner
E
nforc
e
d rotati
o
n: corrected var
i
able type
commit
|
commitdiff
|
tree
2010-07-27
Ca
r
st
e
n Kutzner
Me
r
g
e branch 'master' into rotation
commit
|
commitdiff
|
tree
2010-07-27
Carsten Ku
t
zner
Merge branch
'
maste
r
'
i
nto ro
t
a
t
ion
commit
|
commitdiff
|
tree
2010-07-26
Ca
r
sten Ku
t
z
n
e
r
Merge branch
'
m
a
s
t
e
r' into
r
o
tation
commit
|
commitdiff
|
tree
2010-07-26
Car
s
ten Ku
t
zner
Enfo
r
ced ro
t
ation: add string
.
h
h
eader
commit
|
commitdiff
|
tree
2010-07-23
Carst
e
n Kutzner
M
er
g
e branch
'
mas
t
e
r' into
rotation
commit
|
commitdiff
|
tree
2010-07-23
C
a
rst
e
n Kutzner
Enforced ro
t
ation: do n
o
t p
r
int diagnosti
c
output
commit
|
commitdiff
|
tree
2010-07-22
Carst
e
n Kutz
n
er
Removed // comment
i
n
qm_orca
.
c
commit
|
commitdiff
|
tree
2010-07-22
Cars
t
en
K
utzner
Merg
e
branch
'master' into ro
t
atio
n
commit
|
commitdiff
|
tree
2010-07-21
Carsten Kut
z
ner
Merge branch 'master' into rotati
o
n
commit
|
commitdiff
|
tree
2010-07-21
Carsten Kut
z
ner
Enforced rotation
commit
|
commitdiff
|
tree
2010-07-21
Car
s
ten K
u
t
z
ne
r
Mer
g
e branch 'master' into rotation
commit
|
commitdiff
|
tree
2010-07-20
C
a
rst
e
n Kutzner
Merg
e
branch 'mas
t
er' into
r
otation
commit
|
commitdiff
|
tree
2010-07-19
Carsten Kutz
n
e
r
Enforced rotation: fix
m
asses
a
rray
commit
|
commitdiff
|
tree
2010-07-19
C
a
rsten Kutzner
Merge branch
'
master
'
into
r
otatio
n
commit
|
commitdiff
|
tree
2010-07-16
Carsten Kutzner
Merg
e
b
ranch 'master' into rotati
o
n
commit
|
commitdiff
|
tree
2010-07-14
Carsten
K
u
tzner
Fixed
s
eve
r
al m
i
n
o
r iss
u
es in ED/floodin
g
mo
d
ule
commit
|
commitdiff
|
tree
2010-07-13
Car
s
te
n
Kutzner
Merge branch 'master' into
r
otation
commit
|
commitdiff
|
tree
2010-07-12
C
ar
s
t
e
n Kutzner
g_tu
n
e_pme no
w
recalculates scaling factors from
a
ctual
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
C
arst
e
n
K
utz
n
er
Merge branch 'master' i
n
to rotation
commit
|
commitdiff
|
tree
2010-07-06
Carsten Kutzner
Enforc
e
d r
o
t
ation: p
r
e
c
alculatio
n
of in
n
er sum for
.
.
.
commit
|
commitdiff
|
tree
2010-06-29
Carsten Kutzner
add -cpnum support t
o
g_tun
e
_p
m
e
commit
|
commitdiff
|
tree
2010-06-28
Carsten
Kutzn
e
r
move
d
err
o
r-
c
hec
k
after logfile parsing
commit
|
commitdiff
|
tree
2010-06-25
Carst
e
n Kutzne
r
Parse
stderr of tunin
g
runs to catc
h
fatal errors whic
h
.
.
.
commit
|
commitdiff
|
tree
2010-06-25
Carst
e
n Ku
t
z
n
er
hi
d
den -passall option can be used
t
o add
ext
r
a strings
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Ca
r
s
t
en Kutzner
spee
d
up tuning
for
l
arge
numb
e
rs of pro
c
esses
commit
|
commitdiff
|
tree
2010-06-24
Car
s
te
n
Kutzner
try to avoid weird PM
E
/
P
P combin
a
tions in g_tune
_
pm
e
commit
|
commitdiff
|
tree
2010-06-22
Cars
t
en Kutz
n
er
g_
t
un
e
_
pme now also updat
e
s rlis
t
long etc
.
commit
|
commitdiff
|
tree
2010-06-21
Carsten Kut
z
ner
g_tune_pm
e
: add option
to ch
o
ose
how nprocs is passed
.
.
.
commit
|
commitdiff
|
tree
2010-06-17
Ca
r
sten K
u
tzner
Mer
g
e
branch 'master' of git
.
grom
a
cs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-06-17
C
arste
n
Kutzne
r
fixed tu
n
ing for loadleve
l
er and updated
it to modif
i
ed
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
Car
s
ten Kutzner
f
ixed g_
t
une_pme
for the u
s
e w
i
th IBM's
p
oe
commit
|
commitdiff
|
tree
2010-06-08
C
a
rsten
Kutzn
e
r
f
ixed conti
n
ua
t
i
o
n runs
w
ith
essential
d
ynamics
commit
|
commitdiff
|
tree
2010-06-04
C
a
rste
n
Kutzn
e
r
removed todo ite
m
commit
|
commitdiff
|
tree
2010-06-04
Cars
t
en
Kutzne
r
fixed tuning with
c
heckpoint files
commit
|
commitdiff
|
tree
2010-06-04
Carsten
K
utzn
e
r
fixed fil
e
appe
n
ding
f
or
e
ss
e
ntial dynami
c
s outpu
t
.
.
.
commit
|
commitdiff
|
tree
2010-06-04
Carsten Kutzner
fixed -def
f
nm op
t
i
on
f
or g_tune_pme
commit
|
commitdiff
|
tree
2010-06-03
Cars
t
en Kutzner
Enf
o
rced rotation: ISO
,
I
S
O-PF, PM,
P
M-PF
no
w
have
.
.
.
commit
|
commitdiff
|
tree
2010-04-29
C
a
rsten Kut
z
ne
r
E
nf
o
rced rotat
i
o
n
: st
a
rted to implement mass
-
weigh
t
ed
.
.
.
commit
|
commitdiff
|
tree
next