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Make gmx_multisim_t a C++ object
2011-02-17
Carsten Kutzne
r
Enforced r
o
ta
t
i
on: fix
c
ompiler warning
commit
|
commitdiff
|
tree
2011-02-16
Carsten Ku
t
zner
M
e
rge bran
c
h 'releas
e
-
4-5-patch
e
s'
commit
|
commitdiff
|
tree
2011-02-16
Carst
e
n Kutzner
M
erge
bra
n
ch 'release-4-5-patches' of g
i
t
.
groma
c
s
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2011-02-16
C
a
rst
e
n Ku
t
z
n
er
Fixed
int
o
verfl
o
w happeni
n
g
in genion w
h
e
n numb
e
r
.
.
.
commit
|
commitdiff
|
tree
2011-01-13
Car
s
ten
Kutzn
e
r
Enforced rotation: added
f
it type 'p
o
tenti
a
l
'
commit
|
commitdiff
|
tree
2011-01-04
Carsten Ku
t
zn
e
r
Merge br
a
nch 'release-4
-
5-patches'
commit
|
commitdiff
|
tree
2010-12-02
Ca
r
sten K
u
tzner
Merge branch '
r
elease-4-5-
p
a
t
ches'
commit
|
commitdiff
|
tree
2010-11-30
Carsten Kutzner
M
e
r
g
e
branch 'mast
e
r' of gi
t
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-11-26
Carsten
Kutz
n
er
Enforced
r
otation: fi
x
ed
t
o
r
que
c
a
l
culation
for FLEX
.
.
.
commit
|
commitdiff
|
tree
2010-11-23
Carsten Kutzne
r
M
e
rge
branch '
m
a
ster'
o
f git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-11-23
Car
s
t
en Kutzner
E
n
forc
e
d
r
o
t
ati
o
n: code c
l
eanup
commit
|
commitdiff
|
tree
2010-11-18
C
arsten
K
utzner
Better d
e
scriptio
n
of rotatio
n
option
s
commit
|
commitdiff
|
tree
2010-11-17
C
a
rste
n
Kutzner
Removed
unnecessary in
c
lude
commit
|
commitdiff
|
tree
2010-11-17
Carsten Kut
z
ner
Merg
e
branch 'rotation'
commit
|
commitdiff
|
tree
2010-11-17
Carsten Kutzner
Merge b
r
anc
h
'release-4-5-
p
atches'
commit
|
commitdiff
|
tree
2010-11-15
Carsten
K
utzner
Merge branch 'ro
t
ation-4-5' i
n
to rotation
commit
|
commitdiff
|
tree
2010-11-15
C
a
rs
t
en Kutzner
Enforc
e
d
r
otat
i
on:
define Gaussian norm
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzner
M
e
r
ge branch 'rotation-4-5'
i
nt
o
r
o
tation
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzne
r
E
nforce
d
ro
t
ation: use t
h
e right tpx
_
ve
r
sion
commit
|
commitdiff
|
tree
2010-11-15
Ca
r
sten Kutzner
Enforced rotati
o
n: se
t
the ri
g
ht tpx_versio
n
commit
|
commitdiff
|
tree
2010-11-15
Carste
n
Ku
t
z
n
e
r
Merge branch 'rele
a
se-4-5-patc
h
es'
i
nto
r
ota
t
io
n
-4-5
commit
|
commitdiff
|
tree
2010-11-08
Cars
t
en Ku
t
zner
M
e
rge br
a
nch 'master' into
r
o
tation
commit
|
commitdiff
|
tree
2010-11-08
Ca
r
s
ten Ku
t
zner
M
erg
e
branch 'r
o
tation-4-5'
into rotation
commit
|
commitdiff
|
tree
2010-11-08
Carsten Kutzner
Enforced
r
otat
i
n:
P
u
t
i
n
check for acos v
a
lue;
enhanced
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
Carst
e
n
K
utz
n
er
Me
r
ge branch 'release-4-5
-
pa
t
ches' into rotatio
n
-
4
-5
commit
|
commitdiff
|
tree
2010-11-05
Car
s
t
en Kutzner
M
e
rg
e
branch 'rotation-4-5' into rot
a
ti
o
n
commit
|
commitdiff
|
tree
2010-11-05
Carsten
K
u
t
z
ner
Flexi
b
l
e RM
S
D fitting is n
o
w optio
n
ally
m
ass-w
e
i
g
h
ted
commit
|
commitdiff
|
tree
2010-11-05
Cars
t
en Kutzner
Pri
n
t war
n
ing when ref
e
rence file is set but co
u
ld
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
C
arsten Kutzner
Merge branch 'release
-
4
-5-patches' int
o
rotation-
4
-5
commit
|
commitdiff
|
tree
2010-11-04
Carsten K
u
t
zner
Merge b
r
anch '
r
otation-4-5' into
r
otation
commit
|
commitdiff
|
tree
2010-11-04
Cars
t
en Kutzner
Doxygen
c
o
mm
e
nt for dd
_
make_local_rot
a
tio
n
_
g
roups
commit
|
commitdiff
|
tree
2010-11-04
C
a
r
sten Kutzne
r
Mer
g
e branch
'
mas
t
er' into rotation
commit
|
commitdiff
|
tree
2010-11-04
Cars
t
en Kutzner
Merge branch 'r
e
l
ease-
4
-5-patches'
i
n
t
o rotation-4-5
commit
|
commitdiff
|
tree
2010-11-04
Carsten Kutzner
Merge
branch 'rotation-4-5' into rot
a
tion
commit
|
commitdiff
|
tree
2010-11-04
Carsten K
u
tzner
Updat
e
d norm
a
li
z
a
t
ion facto
r
commit
|
commitdiff
|
tree
2010-10-29
Carsten Ku
t
zner
Fixe
d
segv
in gmx_hbo
n
d
commit
|
commitdiff
|
tree
2010-10-22
Carsten Kutzner
Fixed segv in g_potential
.
Field out
p
ut has now also
.
.
.
commit
|
commitdiff
|
tree
2010-09-22
C
ar
s
ten Kutzner
Merge branch 'r
o
tat
i
on-4-5'
into rotation
commit
|
commitdiff
|
tree
2010-09-22
Carsten Kutz
n
er
Enforced
r
otati
o
n: corrected PBC tr
e
atment
commit
|
commitdiff
|
tree
2010-09-22
Carsten Kutzner
Merge
branch 'rotation-4-5' into rotation
commit
|
commitdiff
|
tree
2010-09-22
Carsten Kutzner
Merge bra
n
ch 'release-4-5
-
patches' into rotation-4-5
commit
|
commitdiff
|
tree
2010-09-21
Carsten Kutz
n
er
Added mi
s
sing #ifde
f
around M
P
I dire
c
tive
commit
|
commitdiff
|
tree
2010-09-20
Ca
r
st
e
n
K
u
tzner
gmx
_
pme_error now use
s
at most all
c
harg
e
s
for the
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Ca
r
sten Kutzner
Me
r
g
e
br
a
nch 'rotation-4
-
5' in
t
o rotati
o
n
commit
|
commitdiff
|
tree
2010-09-20
C
ar
s
t
e
n Kutz
n
er
Enforced rotation: Issue a warn
i
ng when actual
b
ox
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Carste
n
Kutzner
Merge branc
h
'rel
e
ase-4-5-patches' into rotation-4-5
commit
|
commitdiff
|
tree
2010-09-17
Cars
t
en Kutzner
Fixed reproducib
i
lity of
g
_pme_e
r
ro
r
res
u
l
ts in parallel
commit
|
commitdiff
|
tree
2010-09-17
Carsten Kutzne
r
Merge
branch 'ro
t
ation-4-5' into ro
t
ation
commit
|
commitdiff
|
tree
2010-09-17
C
arsten Kutzner
E
n
f
orced rotation: b
e
more verbose i
f
-v switch is
.
.
.
commit
|
commitdiff
|
tree
2010-09-17
Car
s
ten Kutzner
Merge branch 're
l
e
ase-4-
5
-patch
e
s' i
n
t
o rota
t
ion-4-5
commit
|
commitdiff
|
tree
2010-09-16
C
arsten Kutzner
Merge branch 'rotation-4-5'
i
nto rotat
i
o
n
commit
|
commitdiff
|
tree
2010-09-16
Carsten Kutzne
r
En
f
orced rotat
i
on now uses th
r
ead-
s
ave gmx
_
qso
r
t
commit
|
commitdiff
|
tree
2010-09-16
Carsten Ku
t
zner
M
erg
e
b
r
anc
h
'rotation-4-5' into rotation
commit
|
commitdiff
|
tree
2010-09-16
Carsten Kutz
n
er
E
n
f
o
rc
e
d rotation: added flex-t and flex2-t p
o
tentials
commit
|
commitdiff
|
tree
2010-09-14
Carsten Kutzner
Removed unused code
f
rom g_pme_error
commit
|
commitdiff
|
tree
2010-09-14
Carsten Kut
z
ner
Me
r
ge branch
'
release
-
4
-5-patches' into rotati
o
n-4-5
commit
|
commitdiff
|
tree
2010-09-01
Car
s
ten Kutzne
r
Fi
x
ed make_ed
i
when no fitting was done
in g_covar
commit
|
commitdiff
|
tree
2010-08-30
C
a
r
s
ten Kutzner
Enforced
r
otation: preparations
f
or flex-
t
and flex2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Carsten Kutzner
Enforced rota
t
i
on: prepa
r
a
t
ions for flex-t and flex2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Carsten Kutzner
Merge b
r
anch 'm
a
ster' i
n
to rotation
commit
|
commitdiff
|
tree
2010-08-30
C
arsten K
u
tzner
Merge
b
r
anch 'release
-
4
-
5-pa
t
c
h
es'
i
nto ro
t
ation-
4
-5
commit
|
commitdiff
|
tree
2010-08-27
Carsten Kutz
n
e
r
Enforc
e
d rotation: Removed un
u
s
ed enum
commit
|
commitdiff
|
tree
2010-08-27
Carsten Kutzner
Mer
g
e branch 'master' into rotation
commit
|
commitdiff
|
tree
2010-08-27
C
arsten Kutzner
Enforced rotation:
R
emoved un
u
s
e
d
enum
commit
|
commitdiff
|
tree
2010-08-27
Carsten Kutzne
r
Mer
g
e branch
'
re
l
ease-4-5
-
patche
s
' into rotati
o
n-4-5
commit
|
commitdiff
|
tree
2010-07-29
Carsten Ku
t
zne
r
Merge branch 'master'
int
o
r
o
tation
commit
|
commitdiff
|
tree
2010-07-28
Carsten
K
utzner
Me
r
ge branch
'maste
r
' into rotation
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kut
z
ner
Merge branc
h
'
master' int
o
rot
a
tion
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kutzner
Enforced rotat
i
on:
c
orre
c
ted variabl
e
typ
e
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kutzner
Merge branch 'ma
s
ter'
into
ro
t
ation
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kutzner
Me
r
ge branch 'master' int
o
rotation
commit
|
commitdiff
|
tree
2010-07-26
Carsten K
u
tz
n
er
Merge branch
'mast
e
r
'
into rota
t
ion
commit
|
commitdiff
|
tree
2010-07-26
Carst
e
n Kutz
n
er
Enfo
r
ced rotation
:
ad
d
string
.
h header
commit
|
commitdiff
|
tree
2010-07-23
Car
s
ten K
u
tzne
r
M
e
rge branch '
m
aster
'
in
t
o rotation
commit
|
commitdiff
|
tree
2010-07-23
Car
s
ten K
u
tz
n
er
Enforced rotati
o
n: do
not p
r
int diagnostic
o
utput
commit
|
commitdiff
|
tree
2010-07-22
Carsten Kut
z
ner
R
e
moved // co
m
ment in q
m
_
o
r
c
a
.
c
commit
|
commitdiff
|
tree
2010-07-22
Carsten
Kutzner
Merge branch 'master'
i
nto ro
t
ation
commit
|
commitdiff
|
tree
2010-07-21
Carsten Kutzner
M
erge branch 'master' into r
o
tation
commit
|
commitdiff
|
tree
2010-07-21
Ca
r
sten K
u
tzner
En
f
o
r
c
e
d rotation
commit
|
commitdiff
|
tree
2010-07-21
Carsten Kutzner
Merge b
r
anch 'ma
s
ter' into rotation
commit
|
commitdiff
|
tree
2010-07-20
Ca
r
sten Kutzner
Merge
b
ranch 'master
'
into rota
t
i
o
n
commit
|
commitdiff
|
tree
2010-07-19
Cars
t
e
n
Kut
z
ner
En
f
orced rotation: fi
x
m
asses array
commit
|
commitdiff
|
tree
2010-07-19
Carsten
Kutzner
Merge bran
c
h 'ma
s
te
r
' into rota
t
ion
commit
|
commitdiff
|
tree
2010-07-16
Cars
t
e
n
Kutzner
Merge branch 'master' i
n
to rot
a
tion
commit
|
commitdiff
|
tree
2010-07-14
C
arste
n
Kutzn
e
r
F
i
x
ed several minor issues
i
n
ED/fl
o
odi
n
g module
commit
|
commitdiff
|
tree
2010-07-13
Carsten K
u
tzne
r
Merge branch 'master' into ro
t
ation
commit
|
commitdiff
|
tree
2010-07-12
Carste
n
Ku
t
zner
g_tune_pme now reca
l
culates
scaling factors fro
m
actual
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
Carsten Kutzner
Merge branch '
m
aster' into rotation
commit
|
commitdiff
|
tree
2010-07-06
Carsten
Kutzner
Enforced rotation: pr
e
calculation of inner sum fo
r
.
.
.
commit
|
commitdiff
|
tree
2010-06-29
Car
s
ten Kutzner
add -cpn
u
m support to g_tu
n
e_pme
commit
|
commitdiff
|
tree
2010-06-28
C
a
rst
e
n Ku
t
zner
moved error-check after log
f
ile
p
arsing
commit
|
commitdiff
|
tree
2010-06-25
Carsten Kutzner
Parse stderr of
tuni
n
g runs to
c
atch fat
a
l er
r
ors which
.
.
.
commit
|
commitdiff
|
tree
2010-06-25
Carsten Kutzner
hidden -
p
assal
l
option ca
n
be us
e
d to add ext
r
a string
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Carsten Kutz
n
er
speed up tuning f
o
r large n
u
m
b
ers of processes
commit
|
commitdiff
|
tree
2010-06-24
C
a
r
sten Kutzner
try to
avoid w
e
ird PME/P
P
c
ombinations in g
_
tu
n
e
_
p
m
e
commit
|
commitdiff
|
tree
2010-06-22
Carsten Kutzner
g_t
u
ne_
p
m
e
n
ow also updates rlistlong etc
.
commit
|
commitdiff
|
tree
2010-06-21
Carsten Ku
t
zner
g_tu
n
e
_p
m
e
:
add option to choo
s
e how
n
procs is
passed
.
.
.
commit
|
commitdiff
|
tree
2010-06-17
Carsten Kutzner
Merge branc
h
'master'
o
f git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-17
Carsten Ku
t
zner
fixe
d
t
u
ni
n
g for loadlev
e
ler a
n
d
u
p
da
t
e
d
i
t to m
o
difie
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
Carsten Kutzn
e
r
fixed g_tune_p
m
e
f
or
t
h
e
use wi
t
h
IBM's poe
commit
|
commitdiff
|
tree
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