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Merge branch 'rotation-4-5' into rotation
2010-11-15
Carsten Kut
z
ner
Merge bran
c
h
'rotation-4-5' into rotation
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzner
Enfo
r
ced rotati
o
n: define Gaussia
n
norm
commit
|
commitdiff
|
tree
2010-11-15
Cars
t
en Kutzne
r
Merge br
a
nch 'rotati
o
n-4-
5
' into r
o
tation
commit
|
commitdiff
|
tree
2010-11-15
C
a
rsten Kutzner
E
n
f
orced rotation: use the right tpx_versio
n
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzner
Enfor
c
e
d
rotatio
n
: set the righ
t
tpx_version
commit
|
commitdiff
|
tree
2010-11-15
Carst
e
n
K
utzner
Merge bran
c
h 'r
e
lease-4
-
5-patches' into rotation-4-5
commit
|
commitdiff
|
tree
2010-11-08
Carsten K
u
t
zner
M
e
rge branch 'ma
s
ter' in
t
o rota
t
ion
commit
|
commitdiff
|
tree
2010-11-08
Carste
n
Kut
z
ner
Merge branch
'
r
otati
o
n-4-5' into rotation
commit
|
commitdiff
|
tree
2010-11-08
Carsten
K
ut
z
ner
E
nforced
r
otatin: Put in ch
e
ck
f
or
acos value; enhanced
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
Carsten
K
ut
z
ner
M
e
rg
e
b
ranch 'rel
e
ase-4-5-patches' into rotation-4-5
commit
|
commitdiff
|
tree
2010-11-05
C
arste
n
Kutzner
Merge branch
'ro
t
ation-4-5' into ro
t
a
t
ion
commit
|
commitdiff
|
tree
2010-11-05
Carsten Kutzner
Flexible RMS
D
fitting is now op
t
ionally
m
ass-
w
eighted
commit
|
commitdiff
|
tree
2010-11-05
Carst
e
n Ku
t
z
n
er
Print war
n
in
g
w
hen reference file is set but could
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
Carsten Kutzn
e
r
Merge
branch 'release-4-
5
-patche
s
' int
o
rotat
i
o
n-4-5
commit
|
commitdiff
|
tree
2010-11-04
Carsten Kutzner
M
e
r
ge branch 'rotation-4-5'
i
n
t
o
rotati
o
n
commit
|
commitdiff
|
tree
2010-11-04
C
a
rsten Kutzner
Doxy
g
en comm
e
n
t
f
or dd_make_local_rotati
o
n_groups
commit
|
commitdiff
|
tree
2010-11-04
C
a
r
sten Kutzner
Merge
b
r
anch 'm
a
s
ter' into rotation
commit
|
commitdiff
|
tree
2010-11-04
Car
s
ten Kutz
n
er
M
e
rge br
a
n
c
h
'
re
l
e
ase-4-5-p
a
t
c
hes' into rotati
o
n-4-5
commit
|
commitdiff
|
tree
2010-11-04
C
a
rsten
Kutzner
Merge branch 'rotation-4-5' into rotatio
n
commit
|
commitdiff
|
tree
2010-11-04
Carsten
K
u
t
z
n
er
Upda
t
ed no
r
maliza
t
ion factor
commit
|
commitdiff
|
tree
2010-10-29
C
arsten Kutzner
Fixe
d
s
egv in
g
mx_hb
o
nd
commit
|
commitdiff
|
tree
2010-10-22
Carsten Kutzner
Fixed
s
eg
v
in g_po
t
ential
.
Field output
h
as now als
o
.
.
.
commit
|
commitdiff
|
tree
2010-09-22
C
a
rsten Kut
z
ner
Merge branch '
r
otation-4-5' int
o
rotation
commit
|
commitdiff
|
tree
2010-09-22
Carsten Kutzner
Enforced rotation:
corrected PBC t
r
eatme
n
t
commit
|
commitdiff
|
tree
2010-09-22
Carsten
K
utzner
M
e
r
ge
b
ranch
'
r
o
tation
-
4-5' into rotation
commit
|
commitdiff
|
tree
2010-09-22
Carst
e
n Kutzner
Merge branch 'release-4-5-patches'
i
n
t
o
rotat
i
on-4-5
commit
|
commitdiff
|
tree
2010-09-21
Carsten
Ku
t
zner
Added miss
i
ng #ifdef around
MPI d
i
rect
i
v
e
commit
|
commitdiff
|
tree
2010-09-20
Carst
e
n
K
u
tzne
r
gmx_pm
e
_erro
r
now uses at most a
l
l charges
for
the
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Carste
n
Kutzn
e
r
Merge b
r
an
c
h 'r
o
tation
-
4-5'
into rotation
commit
|
commitdiff
|
tree
2010-09-20
Carsten Kutzner
Enforced rotation: Iss
u
e a war
n
i
n
g when actual box
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Carsten Ku
t
zner
Merge b
r
anch 'release-4
-
5
-patches' into rotation-4-5
commit
|
commitdiff
|
tree
2010-09-17
Carsten Kutzner
Fixed rep
r
oducibility of
g
_
p
me_error
r
esu
l
ts in parallel
commit
|
commitdiff
|
tree
2010-09-17
Carsten Kutzner
Me
r
ge
branch 'rotatio
n
-4-5' into rotation
commit
|
commitdiff
|
tree
2010-09-17
Carsten Kut
z
ner
Enf
o
rced rotation:
b
e more verbose if
-
v swit
c
h is
.
.
.
commit
|
commitdiff
|
tree
2010-09-17
Carsten Kutzner
Merge bra
n
ch
'
r
elease-4-5-patches' into ro
t
a
tion-4-5
commit
|
commitdiff
|
tree
2010-09-16
Carsten Kutzner
Mer
g
e branch
'
rotation-4-5' into rotati
o
n
commit
|
commitdiff
|
tree
2010-09-16
Carst
e
n Ku
t
z
ner
Enforced rotation
no
w
uses
t
hre
a
d-save g
m
x_
q
sort
commit
|
commitdiff
|
tree
2010-09-16
Carsten Ku
t
zner
Merge
b
ra
n
c
h
'rot
a
tion-4-5' into rot
a
tion
commit
|
commitdiff
|
tree
2010-09-16
C
arsten
K
utzner
Enforc
e
d rot
a
tio
n
: adde
d
flex-t and flex2-
t
potentials
commit
|
commitdiff
|
tree
2010-09-14
Carsten Kutzner
Rem
o
ved unused
c
ode
f
rom g_pm
e
_error
commit
|
commitdiff
|
tree
2010-09-14
Cars
t
en K
u
t
zner
M
e
rge branch
'
release-4-5-
p
atc
h
es
'
int
o
r
o
tation-4-5
commit
|
commitdiff
|
tree
2010-09-01
Carsten Kutzner
Fixed make_edi when no fi
t
t
i
ng was done in
g_covar
commit
|
commitdiff
|
tree
2010-08-30
Ca
r
sten
K
utzner
Enforce
d
rotation:
p
reparations for flex-t and fle
x
2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Carste
n
Kutzn
e
r
Enforced r
o
tation: prepa
r
at
i
ons fo
r
flex-t and flex
2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Carsten Kutzner
Merge branch 'master' i
n
to rot
a
tion
commit
|
commitdiff
|
tree
2010-08-30
Carsten
Kutzner
M
erge branc
h
'release
-
4-5-patche
s
'
i
nt
o
ro
t
a
t
ion-4-5
commit
|
commitdiff
|
tree
2010-08-27
Carsten Ku
t
z
ne
r
Enforced rotation: Removed unused
e
num
commit
|
commitdiff
|
tree
2010-08-27
C
arsten Kutzn
e
r
Merge
b
ranc
h
'
m
aster' int
o
rotation
commit
|
commitdiff
|
tree
2010-08-27
Carsten Kutzner
Enforced rota
t
ion: Removed u
n
use
d
enum
commit
|
commitdiff
|
tree
2010-08-27
Car
s
ten K
u
tzn
e
r
Merg
e
branc
h
'rel
e
a
s
e-4-5
-
patches
'
int
o
r
o
tatio
n
-4-5
commit
|
commitdiff
|
tree
2010-07-29
Car
s
ten Kutzner
Merge branch 'master'
i
nto
r
o
tation
commit
|
commitdiff
|
tree
2010-07-28
Carsten Kutzne
r
Merge branc
h
'mas
t
er' into ro
t
ation
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kutzne
r
Merge branc
h
'm
a
ster' into
rot
a
tion
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kutzner
En
f
orced rotation: correct
e
d variable type
commit
|
commitdiff
|
tree
2010-07-27
C
a
rsten
Kutzner
M
erge bran
c
h 'm
a
ster' into rotation
commit
|
commitdiff
|
tree
2010-07-27
Carsten
K
utzner
M
erge branch 'master
'
into rotation
commit
|
commitdiff
|
tree
2010-07-26
Carsten Kutzner
Me
r
ge branch 'master
'
into r
o
tation
commit
|
commitdiff
|
tree
2010-07-26
Carsten
K
ut
z
ner
En
f
o
r
ced r
o
tation: ad
d
string
.
h
header
commit
|
commitdiff
|
tree
2010-07-23
Carst
e
n
Kutzner
Merge branc
h
'm
a
ster'
i
nto rotatio
n
commit
|
commitdiff
|
tree
2010-07-23
Carsten Kutzner
Enforced rotation: do
n
ot print diagnostic output
commit
|
commitdiff
|
tree
2010-07-22
Carsten Ku
t
z
ner
Removed // comment in q
m
_o
r
ca
.
c
commit
|
commitdiff
|
tree
2010-07-22
C
a
rsten Kutzner
Mer
g
e branc
h
'
m
ast
e
r' into rotation
commit
|
commitdiff
|
tree
2010-07-21
Carsten Kutzner
Merge br
a
n
ch 'm
a
ster' i
n
to rota
t
ion
commit
|
commitdiff
|
tree
2010-07-21
Cars
t
e
n Kutzner
Enforce
d
r
o
tation
commit
|
commitdiff
|
tree
2010-07-21
Carst
e
n Kut
z
ne
r
M
erge branch '
m
aster
'
into
r
otat
i
on
commit
|
commitdiff
|
tree
2010-07-20
Carsten Kutzner
Merge b
r
anc
h
'master' i
n
t
o
r
otation
commit
|
commitdiff
|
tree
2010-07-19
Ca
r
sten
Kut
z
ner
E
n
forced rota
t
i
o
n: fix masses array
commit
|
commitdiff
|
tree
2010-07-19
C
a
rsten Kutzner
Merge branch 'maste
r
'
i
nto rotat
i
on
commit
|
commitdiff
|
tree
2010-07-16
Carst
e
n Kutz
n
e
r
Merge branch 'm
a
ster
'
in
t
o ro
t
at
i
on
commit
|
commitdiff
|
tree
2010-07-14
Carsten Ku
t
z
n
er
Fixed s
e
veral min
o
r i
s
su
e
s in ED/flood
i
ng module
commit
|
commitdiff
|
tree
2010-07-13
Carsten Kutzner
Merge
b
r
a
nc
h
'mas
t
er'
i
nto ro
t
a
ti
o
n
commit
|
commitdiff
|
tree
2010-07-12
C
arsten Kutzner
g_tune_pme n
o
w
r
ecal
c
ulates scaling
f
a
c
tors from actual
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
C
a
rsten Ku
t
zner
Merge branch 'master' into rotatio
n
commit
|
commitdiff
|
tree
2010-07-06
Carsten Kutzner
En
f
o
rced r
o
tatio
n
: pre
c
al
c
ul
a
tion of inner sum for
.
.
.
commit
|
commitdiff
|
tree
2010-06-29
Ca
r
sten Kutzner
a
d
d
-cpnum support t
o
g_tu
n
e_pme
commit
|
commitdiff
|
tree
2010-06-28
Carsten Kutzner
moved
erro
r
-check after log
f
ile pa
r
sing
commit
|
commitdiff
|
tree
2010-06-25
Carsten
Kutzner
Pa
r
se
stderr of tuning runs to
catch
fata
l
e
rr
o
rs which
.
.
.
commit
|
commitdiff
|
tree
2010-06-25
Carsten Kutzner
hidden -passall optio
n
can be used to add extra st
r
ings
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Carsten Kut
z
ner
speed up tuning
for large
n
umbers
of
proc
e
sses
commit
|
commitdiff
|
tree
2010-06-24
Carst
e
n Kutzner
try to avoid weird PME/PP
c
ombin
a
tions i
n
g_tune_
p
me
commit
|
commitdiff
|
tree
2010-06-22
Carsten Kutzner
g
_
tune_pme n
o
w a
l
so
updates rlistlong etc
.
commit
|
commitdiff
|
tree
2010-06-21
C
arste
n
Kut
z
ner
g_
t
une_pme: add op
t
i
o
n to choose how nprocs is pa
s
sed
.
.
.
commit
|
commitdiff
|
tree
2010-06-17
Cars
t
en Kutzner
M
e
rge
b
ranch 'm
a
s
ter'
o
f
git
.
g
r
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-17
Carsten Kutzn
e
r
f
ixed tu
n
ing for loadleveler and upd
a
ted it to modified
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
C
a
rsten Kut
z
n
e
r
fixed g_tune
_
pme
for the
use with IBM's poe
commit
|
commitdiff
|
tree
2010-06-08
Carst
e
n
Kutzner
f
ixed co
n
t
i
nuation
r
u
n
s
w
ith
essential
d
y
namics
commit
|
commitdiff
|
tree
2010-06-04
Ca
r
s
t
e
n
K
u
t
zner
removed todo item
commit
|
commitdiff
|
tree
2010-06-04
Carsten K
u
tzner
fixed tuning with checkp
o
int files
commit
|
commitdiff
|
tree
2010-06-04
Carst
e
n
Kutzner
fix
e
d file
a
pp
e
nding fo
r
essential dynamics output
.
.
.
commit
|
commitdiff
|
tree
2010-06-04
Cars
t
e
n
Kutzner
fixed -deffnm option for g_tune
_
pme
commit
|
commitdiff
|
tree
2010-06-03
Carsten Kutzner
Enforced rota
t
i
on: ISO,
I
SO-P
F
,
P
M
,
PM-PF now have
.
.
.
commit
|
commitdiff
|
tree
2010-04-29
Carste
n
Kutzner
Enforc
e
d ro
t
at
i
on: starte
d
to i
m
pl
e
m
e
nt mass-w
e
ig
h
ted
.
.
.
commit
|
commitdiff
|
tree
2010-04-23
C
arsten
Kutzner
M
erge branch 'master' of
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-23
Carsten Kutzner
f
ixed
segv's in
g
mx_cluster when u
s
ed with xpm input
.
.
.
commit
|
commitdiff
|
tree
2010-03-29
Carsten Kutz
n
er
Note
commit
|
commitdiff
|
tree
2010-02-03
C
arsten Kutzner
Updated
e
dsam
.
h
commit
|
commitdiff
|
tree
2010-02-03
Car
s
ten Kutzner
R
emoved useless code in dd_m
a
k
e_l
o
cal_group_indice
s
commit
|
commitdiff
|
tree
2010-02-02
Carsten K
u
tzner
M
e
r
ge branch
'master' into rotation
commit
|
commitdiff
|
tree
2010-02-02
Carsten Kutzner
Enforced rotatio
n
: removed unused code
i
n
r
e
adrot
.
c
commit
|
commitdiff
|
tree
2010-01-26
Carsten Kutzne
r
Fixed
s
egv
in
m
ake_e
d
i
w
hen no reference s
t
r
ucture
.
.
.
commit
|
commitdiff
|
tree
next