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Fixed make_edi when no fitting was done in g_covar
2010-09-01
Car
s
t
e
n
Kutzner
Fi
x
ed
m
ake_e
d
i w
h
en
n
o fitt
i
n
g
was
d
one in g_covar
commit
|
commitdiff
|
tree
2010-07-22
Carst
e
n Kutzner
Removed // comment i
n
q
m
_orca
.
c
commit
|
commitdiff
|
tree
2010-07-14
C
arsten Kutz
n
er
Fixed s
e
veral minor iss
u
es in ED
/
f
l
o
o
ding module
commit
|
commitdiff
|
tree
2010-07-12
Ca
r
sten
Kutzn
e
r
g_tu
n
e_pme n
o
w re
c
a
lc
u
lates scaling factors
f
rom actu
a
l
.
.
.
commit
|
commitdiff
|
tree
2010-06-29
Carsten Kutzner
add -c
p
num su
p
port
to g_tune_pme
commit
|
commitdiff
|
tree
2010-06-28
Ca
r
sten Kutz
n
er
move
d
er
r
or-
c
heck a
f
ter
l
ogfile
p
a
r
sing
commit
|
commitdiff
|
tree
2010-06-25
Ca
r
st
e
n
Kutzner
Parse stderr of tu
n
ing runs to catch fatal errors which
.
.
.
commit
|
commitdiff
|
tree
2010-06-25
Carst
e
n Kutzner
h
idden -passal
l
o
p
tion can be us
e
d
to add extra strings
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Carsten
Kutzner
speed
up tuning for large numbers of proc
e
sses
commit
|
commitdiff
|
tree
2010-06-24
Ca
r
sten Kutzner
try to
avoid weird PME/PP combinat
i
o
n
s in g_tune_pme
commit
|
commitdiff
|
tree
2010-06-22
Carsten Kutzner
g_tune_
p
me now
a
ls
o
upda
t
es rlistlong etc
.
commit
|
commitdiff
|
tree
2010-06-21
Cars
t
en K
u
tzner
g_
t
une_pm
e
: add op
t
ion to choose ho
w
npr
o
cs
i
s passe
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-17
Carsten Ku
t
zner
Me
r
g
e
branch
'master' of git
.
gr
o
m
a
cs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-06-17
Carsten
Kutzner
fixed tuning for
load
l
eveler and updated it to m
o
d
i
f
i
ed
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
Carsten K
u
t
zner
fixed g_tune_
p
me for the use with IBM's poe
commit
|
commitdiff
|
tree
2010-06-08
Car
s
ten
K
utzner
f
ixed continuation runs with es
s
ential dyn
a
mics
commit
|
commitdiff
|
tree
2010-06-04
Carsten Kutzner
r
emoved todo item
commit
|
commitdiff
|
tree
2010-06-04
Carsten K
u
tzner
fixed t
u
ning w
i
t
h
checkpoi
n
t files
commit
|
commitdiff
|
tree
2010-06-04
Carsten Kutzner
fixed file a
p
pending for essential
dynamics
o
u
tput
.
.
.
commit
|
commitdiff
|
tree
2010-06-04
Carste
n
Ku
t
zner
fixed -d
e
ffnm option for g_tune_p
m
e
commit
|
commitdiff
|
tree
2010-04-23
Carsten Kutzner
Merge br
a
nch
'
master
'
o
f
g
i
t
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-04-23
Carsten K
u
tzner
fixed segv's in gmx_c
l
uster when
u
sed with x
p
m input
.
.
.
commit
|
commitdiff
|
tree
2010-02-03
Carste
n
Ku
t
zner
Updated edsam
.
h
commit
|
commitdiff
|
tree
2010-02-03
Ca
r
s
t
en Ku
t
zne
r
Removed useless
c
ode in dd_make_loca
l
_grou
p
_
i
ndices
commit
|
commitdiff
|
tree
2010-01-26
Cars
t
en
K
utz
n
er
Fixed
s
egv
i
n make_edi when no
referen
c
e structure
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
Ca
r
sten Kutzner
Fix
e
d segv
in ma
k
e_edi when no reference structure
.
.
.
commit
|
commitdiff
|
tree
2010-01-18
C
a
rst
e
n
K
u
t
zner
Resubmitted chan
g
e
s t
h
at were
a
ccidentally undo
n
e by
.
.
.
commit
|
commitdiff
|
tree
2010-01-13
C
arsten Kutzne
r
Merge b
r
anch 'master' of git@
g
it
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-13
Carst
e
n Kutzne
r
Moved rout
i
n
e
s that collect group co
o
rds for co
m
parison
.
.
.
commit
|
commitdiff
|
tree
2009-12-21
Car
s
ten Kutzner
Me
r
ge b
r
anch 'master
'
of git@git
.
gromacs
.
org
:
gromac
s
commit
|
commitdiff
|
tree
2009-12-21
C
a
rsten Kutzner
Essential dy
n
amics: fixed se
g
fault when using sd2 integrator
commit
|
commitdiff
|
tree
2009-12-21
Carsten Kutz
n
er
Essentia
l
dynamics: fixe
d
s
egfau
l
t w
h
en using sd2 integrator
commit
|
commitdiff
|
tree
2009-11-30
Carst
e
n
K
utzner
g_tune_pme now does prop
e
r
cleanup also with p
u
ll simu
l
ations
commit
|
commitdiff
|
tree
2009-10-21
Ca
r
st
e
n K
u
tzner
g_
t
une_pme now also
accepts
< 3 no
d
es, also outputs
.
.
.
commit
|
commitdiff
|
tree
2009-10-12
Carsten Ku
t
zner
Merge branch '
m
aster'
o
f git@git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2009-10-12
C
arste
n
Kutzner
cyc
l
e cou
n
t
e
rs ca
n
now
b
e r
e
set by a (hidden
)
m
dru
n
.
.
.
commit
|
commitdiff
|
tree
2009-09-16
Carsten Kutzner
Me
r
ge branch 'master' of git@
g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-16
Carsten Kutzner
Fixed form
a
t conversions in gmx_
t
une_pme
.
c
commit
|
commitdiff
|
tree
2009-09-07
Carsten Kutzn
e
r
E
dsam: Added the possi
b
ilit
y
t
o
fl
o
od towa
r
ds a certain
.
.
.
commit
|
commitdiff
|
tree
2009-08-11
Carst
e
n Kutzner
F
i
xed
uninitiali
z
ed variable in gmx_
t
une_pme
.
c
commit
|
commitdiff
|
tree
2009-07-30
Cars
t
en Kutzner
Merge br
a
nch 'master' of
g
i
t
@
git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2009-07-29
Carsten Kutzner
Merge b
r
an
c
h '
m
a
ster' of git@g
i
t
.
gromacs
.
org:
g
ro
m
ac
s
commit
|
commitdiff
|
tree
2009-07-28
Carsten Kutzner
set
i
nit
_
s
t
ep on pm
e
only nodes whe
n
counter resetting
.
.
.
commit
|
commitdiff
|
tree
2009-07-27
Cars
t
en K
u
tzner
Count
e
r
resetting al
s
o on the
PM
E
only nodes
commit
|
commitdiff
|
tree
2009-07-16
Cars
t
en Kutzn
e
r
C
h
eck m
d
.
log to
e
nsure G
M
X_
R
ESET_COUNTERS was
p
asse
d
.
.
.
commit
|
commitdiff
|
tree
2009-07-15
C
a
r
sten Kutzner
C
h
eck whether mpirun accepts -x option
commit
|
commitdiff
|
tree
2009-07-15
Carsten Kutzner
Merge
b
ranch 'mast
e
r
'
o
f
git@git
.
gromacs
.
o
r
g:gr
o
macs
commit
|
commitdiff
|
tree
2009-07-15
Ca
r
sten
K
utzner
Se
v
era
l
im
p
roveme
n
t
s
to gmx_tune_pme
commit
|
commitdiff
|
tree
2009-07-07
Carsten Kutzne
r
M
erge branch
'mas
t
er' of g
i
t@
g
it
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-07-07
Carsten Kutzner
Remov
e
d unused m_rvec
*
functions in
vec
.
h
(unn
e
eded
.
.
.
commit
|
commitdiff
|
tree
2009-07-07
Carste
n
Kutzner
Made
t
he optiona
l
GMX_BARRIERS
work with separate PME
.
.
.
commit
|
commitdiff
|
tree
2009-07-06
Ca
r
sten Kutzner
Output the correct num
b
er of fil
e
s
in r
e
ad_tpr
_
pullxf_fil
e
s
commit
|
commitdiff
|
tree
2009-06-23
Carsten K
u
tz
n
er
F
ix
e
d check_oo
m
emory corruption problem
commit
|
commitdiff
|
tree
2009-06-22
Carsten K
u
tzne
r
Merge branch 'master
'
of
g
it@gi
t
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-06-19
C
a
rsten Kutzner
Removed all
static variables in ed
s
am
.
c
commit
|
commitdiff
|
tree