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Test clang on ARM in nightly matrix
2017-08-10
Carsten
K
utzner
C
orrected the PDF
manual t
o
ref
l
ec
t
that
a
ll tools
.
.
.
commit
|
commitdiff
|
tree
2017-08-03
Carsten Ku
t
zner
Added missin
g
.
mdp fil
e
documentation
f
or the
e
nforce
d
.
.
.
commit
|
commitdiff
|
tree
2017-07-10
Ca
r
sten Kutzner
A
dded missing
.
mdp file
d
ocument
a
tion for the
enforce
d
.
.
.
commit
|
commitdiff
|
tree
2017-06-23
Carsten K
u
tzner
Fixed #2206
I
M
D
i
n
t
erface
malfunct
i
o
ns
commit
|
commitdiff
|
tree
2017-06-16
Carsten Kutzner
Fixed a co
n
sistency
c
h
e
ck in
m
a
k
e_edi for flooding
commit
|
commitdiff
|
tree
2017-06-09
Carste
n
Kutzner
Moved essenti
a
l
d
ynam
i
cs
initialization call i
n
to do_md()
commit
|
commitdiff
|
tree
2017-06-09
Carsten Kutz
n
er
Adopt and docu
m
ent impleme
n
tation policy for M
D
m
o
du
l
es
commit
|
commitdiff
|
tree
2017-04-29
Ca
r
sten Kut
z
ner
Mi
n
or header file cleanup in ED, IMD
and Comp
E
L modules
commit
|
commitdiff
|
tree
2017-04-19
Carste
n
Kutzner
Remove unused forward
d
e
c
larations of
t_co
m
m
re
c
in
.
.
.
commit
|
commitdiff
|
tree
2017-03-02
Car
s
t
en
Kutzner
Remove
unneces
s
ar
y
inclu
d
e
commit
|
commitdiff
|
tree
2016-11-16
Carsten
Kutzner
Increased the defaul
t
re
s
e
t
step t
o
1500
in gmx t
u
ne_pme
commit
|
commitdiff
|
tree
2016-11-15
C
arste
n
Kutzn
e
r
Fix
e
d
t
ypo in membed
.
cpp
commit
|
commitdiff
|
tree
2016-04-14
Cars
t
en Kutzner
Co
r
rected valu
e
of electric conversion factor
f
in
.
.
.
commit
|
commitdiff
|
tree
2016-03-22
C
a
rsten Kutzner
Cl
e
an-up code
f
or swap
c
oord
s
.
commit
|
commitdiff
|
tree
2016-03-18
Car
s
ten Kutzner
Clari
f
ied license
t
e
xt in the
.
tex manual
commit
|
commitdiff
|
tree
2016-03-17
Ca
r
sten K
u
tzn
e
r
Fix membed initializ
a
ti
o
n
commit
|
commitdiff
|
tree
2016-02-18
Carsten
Kutzner
Small upda
t
e to referenc
e
ma
n
ual
commit
|
commitdiff
|
tree
2016-02-16
Carsten Kutzner
C
h
a
n
ged n
o
rm(
.
.
.
) > 0
co
n
dit
i
on to
n
orm2(
.
.
.
) > 0 in
.
.
.
commit
|
commitdiff
|
tree
2016-02-16
Carsten
K
u
tzner
Imp
r
oved/enla
r
ged
Fig
.
4
.
9 in
manu
a
l
f
or better readability
commit
|
commitdiff
|
tree
2016-01-20
Ca
r
sten Kutzner
Made
g
_tune_p
m
e wo
r
k with -cpi -deff
n
m combination
commit
|
commitdiff
|
tree
2015-11-17
Carsten
K
utz
n
e
r
Fixed -npst
r
i
ng comman
d
l
i
ne ar
g
u
ment
in gmx tu
n
e_pme
commit
|
commitdiff
|
tree
2015-11-13
Carsten
K
u
tzner
Ion/water position swapping for mu
l
tiple ion
t
ypes
.
.
.
commit
|
commitdiff
|
tree
2015-10-12
Car
s
te
n
Kutzner
Des
c
ribed t
h
e
c
omp
u
t
a
tion
a
l electroph
y
s
io
l
og
y
.
mdp
.
.
.
commit
|
commitdiff
|
tree
2015-10-07
Carsten Ku
t
zner
Ex
t
ra optio
n
s for co
m
putatio
n
al electrop
h
y
s
iology
.
commit
|
commitdiff
|
tree
2015-10-07
Carsten K
u
t
z
ner
C
ode cleanup in swapcoords
.
c
pp
commit
|
commitdiff
|
tree
2015-10-02
Carsten Kutzner
Fixed a bug in computational electrophysiology with DD
commit
|
commitdiff
|
tree
2015-07-15
Car
s
ten Ku
t
zner
Removed information about ob
s
o
let
e
.
e
d
o file format
commit
|
commitdiff
|
tree
2014-12-09
Carsten
Ku
t
zner
Make tu
n
e_p
m
e understa
n
d th
e
"-nst
e
ps" op
t
i
on
.
Fix
e
s
.
.
.
commit
|
commitdiff
|
tree
2014-12-08
Carsten Kutzner
Fixed a typo in the manual
.
commit
|
commitdiff
|
tree
2014-11-12
Carsten Kutzner
Upda
t
ed some
.
mdp fi
l
e variables to use
"-" instead
.
.
.
commit
|
commitdiff
|
tree
2014-10-20
Car
s
ten Kutzner
Fix
order o
f
E
D
/
swap blocks du
r
ing check
p
oint re
a
ding
.
commit
|
commitdiff
|
tree
2014-10-01
Ca
r
sten Kutzner
Allow gmx tun
e
_pme to
s
kip
t
he c
h
eck for
command
-
l
i
ne
.
.
.
commit
|
commitdiff
|
tree
2014-08-15
Carst
e
n
Kutzner
Fixed o
u
tput
o
f eigenv
a
lues
i
n
g
_cova
r
.
F
ixe
s
#1575
commit
|
commitdiff
|
tree
2014-06-27
C
arsten Kutz
n
er
Re
m
ove
obsolete p
u
ll-
g
eometry
opt
i
on 'position' from
.
.
.
commit
|
commitdiff
|
tree
2014-04-10
Carsten Kutzner
Re-use gmx_within_tol from math/utilities instead of
.
.
.
commit
|
commitdiff
|
tree
2014-03-31
Ca
r
sten Kut
z
n
e
r
Fix document
a
tion of
s
wap/enums
.
h
commit
|
commitdiff
|
tree
2014-03-28
C
ar
s
ten Kutzner
Fix documentation is
s
ues for interactive M
D
module
.
commit
|
commitdiff
|
tree
2014-03-26
C
arsten Kut
z
ner
Documentation house-keep
i
ng in file swa
p
c
o
ords
.
c
commit
|
commitdiff
|
tree
2014-03-14
Carsten Kutzn
e
r
A
v
oi
d
cross produ
c
t with z
e
ro vector
i
n
ro
t
ational
.
.
.
commit
|
commitdiff
|
tree
2014-03-14
Carst
e
n Kut
z
ner
The van
der W
a
als radius must equal the Co
u
lomb
radius
.
.
.
commit
|
commitdiff
|
tree
2014-02-16
Carsten Kutzner
Small enhancement of
c
o
m
pu
t
a
t
ional electr
o
p
hy
s
iology
.
.
.
commit
|
commitdiff
|
tree
2014-01-28
C
a
rsten Kutzner
Allow for "
c
o
m
puta
t
ional e
l
ectrophysiology" simulations
.
.
.
commit
|
commitdiff
|
tree
2014-01-13
Car
s
ten
Kutzne
r
Move pu
l
l
code to separate subdirectory
commit
|
commitdiff
|
tree
2014-01-11
C
a
rsten Kutzner
Move e
s
sential dynamics / fl
o
o
ding code to sep
a
rate
.
.
.
commit
|
commitdiff
|
tree
2014-01-10
Carsten Kutz
n
er
Read esse
n
tial
dyn
a
mi
c
s data from
c
heckpoi
n
t at correc
t
.
.
.
commit
|
commitdiff
|
tree
2014-01-05
Carsten
Ku
t
zner
Removed a few typos in thre
e
German quotes
.
commit
|
commitdiff
|
tree
2013-12-26
Carst
e
n
Kutzner
Pass on default
v
a
l
u
e of rad
s
tep in ma
k
e_edi
commit
|
commitdiff
|
tree
2013-12-25
Carsten K
u
tzner
Essentia
l
d
ynam
i
cs:
move bNe
e
dDoEdsam evaluation to
.
.
.
commit
|
commitdiff
|
tree
2013-12-23
Carsten Kutzne
r
Fixed esse
n
t
i
al dyn
a
m
ics (ED) c
o
ntinu
a
tion from
.
cpt
.
.
.
commit
|
commitdiff
|
tree
2013-08-01
Ca
r
ste
n
Kutzner
P
roperly f
i
n
alize MPI on mdrun -
v
e
rsion
.
Fixes #1313
commit
|
commitdiff
|
tree
2013-06-26
Car
s
te
n
Kutz
n
er
F
i
xed -npstring
command l
i
n
e
a
r
gument in g_
t
une_p
m
e
commit
|
commitdiff
|
tree
2013-05-28
Carsten Kut
z
ner
Fix
e
d
calculation of slab
b
u
ffer size for flex
i
b
le
.
.
.
commit
|
commitdiff
|
tree
2013-05-28
Carsten Kutz
n
er
Fix f
o
r a rar
e
c
o
ndi
t
i
o
n
i
n
flexible rotation p
o
tentials
.
commit
|
commitdiff
|
tree
2013-05-27
Carsten Kutz
n
er
C
o
de cleanup in enf
o
rced rot
a
ti
o
n module, remo
v
e warnings
.
commit
|
commitdiff
|
tree
2013-05-16
Carsten Kutzner
Ch
o
ose th
e
PBC image of
e
a
c
h r
o
tation group atom de
p
ending
commit
|
commitdiff
|
tree
2013-04-29
Carsten
Kutzner
E
valua
t
e
e
nforc
e
d rotation
p
otenia
l
with V
e
rlet, fixes
.
.
.
commit
|
commitdiff
|
tree
2013-03-08
Carsten K
u
tzner
Esse
n
tial dynamic
s
: fix
e
d legend in ED
.
x
vg output
.
.
.
commit
|
commitdiff
|
tree
2013-02-18
C
a
r
s
te
n
Kutzner
Made g_tune_p
m
e work with 4
.
6 if user sets
"-p" command
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
C
arste
n
Kutzne
r
Fixe
d
the M
P
I
r
ecog
n
i
tion string in g
_
tu
n
e_pm
e
commit
|
commitdiff
|
tree
2013-01-22
Carsten Kutzne
r
Mov
e
d
a few
comments ba
c
k into position
commit
|
commitdiff
|
tree
2013-01-17
Carst
e
n Kutzner
Added not
e
about mak
e
_edi
and flooding in ED
paragraph
commit
|
commitdiff
|
tree
2013-01-16
Car
s
ten Kutzner
Mad
e
g_tune_
p
me wo
r
k correctl
y
again with
t
hread-MP
I
.
.
.
commit
|
commitdiff
|
tree
2013-01-14
Carst
e
n Kutzner
Essential dyna
m
ic
s
o
u
tput file now in
.
x
v
g format
commit
|
commitdiff
|
tree
2012-12-20
Ca
r
sten
Ku
t
z
ner
Small
fix for
g_tune_pme
commit
|
commitdiff
|
tree
2012-12-20
Carsten Kutzner
Essen
t
ia
l
dy
n
amics: fixe
d
res
t
arts w
h
en ED
group has
.
.
.
commit
|
commitdiff
|
tree
2012-11-06
Carst
e
n
Kutzner
M
a
de g_tune_pme work co
r
rectly whe
n
i
r
-
>init_step >
0
commit
|
commitdiff
|
tree
2012-10-16
Carsten K
u
tzne
r
Made
g_tu
n
e_pme
r
e
a
d (ns/day) from 4
.
6
m
d
.
log output
.
.
.
commit
|
commitdiff
|
tree
2012-10-16
Car
s
te
n
Kutzner
Remov
e
d
o
bs
o
lete hint
i
n erro
r
m
e
ssage
.
commit
|
commitdiff
|
tree
2012-08-07
Carsten Kutzner
Fi
x
ed
essential dynamics /
flo
o
ding group PBC seri
a
l
commit
|
commitdiff
|
tree
2012-08-06
Carsten Kutzn
e
r
Fixed c
a
l
culation of projection for STAR and/o
r
SORI
commit
|
commitdiff
|
tree
2012-08-06
Car
s
ten Kutzner
Added c
o
mment in ge
t
_structur
e
a
b
out which
structures
.
.
.
commit
|
commitdiff
|
tree
2012-08-03
C
arsten Kutzner
Fixed
segv in
essential
d
ynamics module
commit
|
commitdiff
|
tree
2012-07-06
Carsten K
u
tzner
E
n
forced
rotat
i
on: PBC
/
restart fix
commit
|
commitdiff
|
tree
2012-06-11
Car
s
ten K
u
tzne
r
Small fi
x
f
o
r g_t
u
n
e
_pme
commit
|
commitdiff
|
tree
2012-05-23
Carsten Ku
t
zner
Revised
g
_tun
e
_pme
commit
|
commitdiff
|
tree
2012-03-09
Carsten Kutz
n
er
Merge "Impr
o
ved warning note
w
i
t
h
DD a
n
d
period
i
c mole
c
ules
.
.
.
commit
|
commitdiff
|
tree
2012-01-23
Car
s
ten Kutzn
e
r
New
tool that extr
a
cts d
y
e dynamics fro
m
t
r
a
jectories
commit
|
commitdiff
|
tree
2011-12-20
Ca
r
sten
K
utzner
Added -
d
hdl to tpr file list, fixes #855
commit
|
commitdiff
|
tree
2011-12-19
Carsten Kutzn
e
r
Enforced
rotat
i
on
commit
|
commitdiff
|
tree
2011-11-22
C
a
r
sten Kutzn
e
r
Actuall
y
-cpi and -bcpo must not be identical
commit
|
commitdiff
|
tree
2011-10-31
C
arsten Kutzner
Fixed bug #830 (
s
eg
v
in do_dssp)
commit
|
commitdiff
|
tree
2011-08-31
Ca
r
s
t
en K
u
tzner
Remove
s
egv i
n
xpm2ps
,
fixes
#
611
commit
|
commitdiff
|
tree
2011-08-26
Carsten Kutzner
Remove segv in
x
p
m
2ps, fixes
#
611
commit
|
commitdiff
|
tree
2011-08-25
Carsten Kutzner
Instead of a segv,
m
d
r
u
n
now gives
an error
msg if
.
.
.
commit
|
commitdiff
|
tree
2011-08-02
Carsten Kutzner
T
ypo
.
commit
|
commitdiff
|
tree
2011-07-29
C
arsten Kutzner
Fixed cal
c
ulatio
n
o
f
m
a
x and mi
n
num
b
er o
f
PM
E
-only
.
.
.
commit
|
commitdiff
|
tree
2011-07-11
C
a
rsten Kutzner
R
emoved old-f
a
shioned MPE lo
g
ging cod
e
commit
|
commitdiff
|
tree
2011-07-11
Carsten Kutzner
Added two missing
h
eaders
commit
|
commitdiff
|
tree
2011-07-06
C
a
rsten Kutzner
Added g
l
obsig
.
h to
i
nclu
d
e
/
types
/
Makefile
.
am
commit
|
commitdiff
|
tree
2011-05-30
Carsten Kutzner
Flo
o
ding as harm
.
restra
i
nt: A
b
ort w
h
en
o
rigin pos
i
tion
.
.
.
commit
|
commitdiff
|
tree
2011-03-30
Cars
t
en Kutzner
C
h
ecks
f
or zero-ma
s
s a
t
oms in ED, better ord
e
ri
n
g of
.
.
.
commit
|
commitdiff
|
tree
2011-03-03
Carsten Kutzner
Fix
e
d wr
o
ng erro
r
me
s
sage when
using f
l
ooding co
d
e
.
.
.
commit
|
commitdiff
|
tree
2011-03-01
Car
s
ten Kutz
n
er
Fixed bug #714: deprec
a
ted structure in gettimeofday
commit
|
commitdiff
|
tree
2011-02-25
Ca
r
sten Kutzner
C
o
rrected output of
a
warning message
.
commit
|
commitdiff
|
tree
2011-02-25
Carsten Kutzn
e
r
Added the
-
fix opt
i
on to g_tune_pme for tuning of rcoulomb
.
.
.
commit
|
commitdiff
|
tree
2011-02-17
Carsten Kut
z
n
er
Enfo
r
ced rotation: fix compiler war
n
ing
commit
|
commitdiff
|
tree
2011-02-16
C
a
rst
e
n K
u
tz
n
e
r
Merge
b
ranch 'releas
e
-4-5-patches'
commit
|
commitdiff
|
tree
2011-02-16
Carsten Kut
z
n
er
M
erge bra
n
ch 're
l
ease
-
4-5-patches' of git
.
groma
c
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2011-02-16
Carsten Ku
t
zner
Fix
e
d int ove
r
flow happening in
g
e
nion when num
b
e
r
.
.
.
commit
|
commitdiff
|
tree
2011-01-13
Carsten
K
utzn
e
r
Enforc
e
d
r
o
t
a
tion: added
f
it
t
ype 'p
o
tential'
commit
|
commitdiff
|
tree
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