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Remove duplicate GPU non-usage hint
2017-07-10
Ca
r
sten
K
u
t
zner
Added missing
.
mdp
f
i
l
e docum
e
nta
t
ion for the e
n
forced
.
.
.
commit
|
commitdiff
|
tree
2017-06-23
C
a
r
sten Kut
z
n
er
Fi
x
ed
#
2206
IMD int
e
rface malfuncti
o
ns
commit
|
commitdiff
|
tree
2017-06-16
Carsten Kutzn
e
r
Fixed a consiste
n
c
y
c
h
e
c
k
in m
a
ke_edi f
o
r flooding
commit
|
commitdiff
|
tree
2017-06-09
Carsten Kutzn
e
r
Moved essentia
l
dynamics initialization call in
t
o do
_
md()
commit
|
commitdiff
|
tree
2017-06-09
Carst
e
n Kutzner
Ado
p
t and
d
oc
u
m
e
n
t i
m
plementation policy f
o
r MD modules
commit
|
commitdiff
|
tree
2017-04-29
Ca
r
sten Kutzne
r
Mino
r
head
e
r file
cle
a
nup in
ED,
IMD
and CompEL module
s
commit
|
commitdiff
|
tree
2017-04-19
C
a
rsten Kutzner
R
e
mo
v
e unused forward d
e
clarations of t_commr
e
c in
.
.
.
commit
|
commitdiff
|
tree
2017-03-02
Carsten Kutzner
Remo
v
e unnecessary inclu
d
e
commit
|
commitdiff
|
tree
2016-11-16
Carste
n
K
u
tzne
r
Increased the defa
u
l
t reset step to 1500 in
g
m
x tu
n
e_pme
commit
|
commitdiff
|
tree
2016-11-15
Car
s
ten
Kutzne
r
Fixe
d
typo in membed
.
c
p
p
commit
|
commitdiff
|
tree
2016-04-14
Car
s
ten Kutzner
Corr
e
cted
value of
e
lectric
c
o
n
v
ersio
n
fac
t
or f in
.
.
.
commit
|
commitdiff
|
tree
2016-03-22
Carsten Kutzner
Clean-up code for swapcoor
d
s
.
commit
|
commitdiff
|
tree
2016-03-18
Carsten Kutzner
C
l
a
rifie
d
li
c
ense text in the
.
tex
manual
commit
|
commitdiff
|
tree
2016-03-17
Ca
r
s
t
en Kutzner
Fix membed
initializ
a
tion
commit
|
commitdiff
|
tree
2016-02-18
C
a
rsten Kutz
n
er
Sma
l
l update to reference manual
commit
|
commitdiff
|
tree
2016-02-16
Car
s
t
en K
u
tzner
Chan
g
ed norm(
.
.
.
)
> 0 co
n
dition
t
o
n
orm2
(
.
.
.
) >
0
i
n
.
.
.
commit
|
commitdiff
|
tree
2016-02-16
Carste
n
K
u
tzner
Imp
r
oved/enlar
g
ed Fig
.
4
.
9 in m
a
nual for better readability
commit
|
commitdiff
|
tree
2016-01-20
Carsten Kutzner
Ma
d
e g_tune_pme work with
-
cpi
-
deff
n
m c
o
mb
i
n
a
tio
n
commit
|
commitdiff
|
tree
2015-11-17
Carsten Kutzner
Fi
x
ed -npstring co
m
m
an
d
line argument in
gmx t
u
ne_pme
commit
|
commitdiff
|
tree
2015-11-13
C
a
rsten Kutzner
Ion/water position
s
w
a
p
p
i
ng for multiple i
o
n
t
ypes
.
.
.
commit
|
commitdiff
|
tree
2015-10-12
C
ar
s
ten Kutzne
r
Described the computational electrop
h
ys
i
o
logy
.
mdp
.
.
.
commit
|
commitdiff
|
tree
2015-10-07
Carste
n
Kutzne
r
E
x
tr
a
options for
computational ele
c
trophysiol
o
gy
.
commit
|
commitdiff
|
tree
2015-10-07
Carste
n
K
utzner
Cod
e
c
leanup
in swapcoords
.
cpp
commit
|
commitdiff
|
tree
2015-10-02
Ca
r
ste
n
Kutzner
F
i
x
ed a bug in co
m
putational electro
p
h
y
siolo
g
y with DD
commit
|
commitdiff
|
tree
2015-07-15
Carsten Kutzner
Removed in
f
o
r
mation
a
bout obsolete
.
e
do
file for
m
a
t
commit
|
commitdiff
|
tree
2014-12-09
C
arsten Kutzne
r
M
ake tune_pme understand the "-nstep
s
" option
.
Fi
x
es
.
.
.
commit
|
commitdiff
|
tree
2014-12-08
Carsten Kutzner
Fixed a
t
yp
o
i
n the
m
a
n
u
a
l
.
commit
|
commitdiff
|
tree
2014-11-12
Carsten
K
utz
n
er
U
p
date
d
some
.
mdp file vari
a
bles to use "
-
" in
s
tea
d
.
.
.
commit
|
commitdiff
|
tree
2014-10-20
Ca
r
sten Kutzner
Fix order of ED/swap
b
locks d
u
r
i
ng checkpoint
reading
.
commit
|
commitdiff
|
tree
2014-10-01
Carsten Kutzner
Allow gmx tune_pme
to ski
p
the check for command-l
i
ne
.
.
.
commit
|
commitdiff
|
tree
2014-08-15
C
a
r
sten Kutzner
Fix
e
d output of e
i
g
e
n
v
a
lues in
g_
c
ovar
.
Fixes #1575
commit
|
commitdiff
|
tree
2014-06-27
Car
s
ten Kut
z
ne
r
Remove obsol
e
te pull-geometry o
p
tion 'po
s
ition' from
.
.
.
commit
|
commitdiff
|
tree
2014-04-10
Car
s
ten Ku
t
z
ner
R
e-use gmx_within_t
o
l from
math/uti
l
ities ins
t
ead of
.
.
.
commit
|
commitdiff
|
tree
2014-03-31
Cars
t
en Kutzner
Fix
d
ocu
m
ent
a
tion
of s
w
ap/enums
.
h
commit
|
commitdiff
|
tree
2014-03-28
Carste
n
Kut
z
ner
Fix documentation is
s
ues
for interac
t
ive MD module
.
commit
|
commitdiff
|
tree
2014-03-26
Carsten Kutz
n
er
Doc
u
ment
a
t
i
on h
o
use-
k
eeping in fi
l
e swapcoords
.
c
commit
|
commitdiff
|
tree
2014-03-14
Ca
r
sten
K
utzner
Avoid cross
p
roduct with zero vect
o
r
in rotational
.
.
.
commit
|
commitdiff
|
tree
2014-03-14
Carsten K
u
tzner
The van der Waals ra
d
i
us m
u
st
e
qua
l
the Coulomb radius
.
.
.
commit
|
commitdiff
|
tree
2014-02-16
Carsten
K
utzner
Sm
a
ll enhancement
of computa
t
ional electrophysiolo
g
y
.
.
.
commit
|
commitdiff
|
tree
2014-01-28
Cars
t
en Kut
z
ner
Allow for "computati
o
n
a
l
electrop
h
ysio
l
ogy" simulations
.
.
.
commit
|
commitdiff
|
tree
2014-01-13
Cars
t
e
n
K
u
t
z
n
e
r
M
ove
pull code to se
p
arate subdirecto
r
y
commit
|
commitdiff
|
tree
2014-01-11
Cars
t
en Ku
t
zner
Move e
s
sential dyn
a
mics / flooding code to separate
.
.
.
commit
|
commitdiff
|
tree
2014-01-10
Carste
n
Kutzn
e
r
Re
a
d e
s
s
ential dynamics data from c
h
eckpoint at c
o
rrect
.
.
.
commit
|
commitdiff
|
tree
2014-01-05
C
a
r
ste
n
Kutz
n
e
r
Removed a few t
y
pos
in three Germa
n
quotes
.
commit
|
commitdiff
|
tree
2013-12-26
Ca
r
sten Kutz
n
er
Pass on d
e
fault
v
alue of
r
adstep in make_edi
commit
|
commitdiff
|
tree
2013-12-25
Carsten Ku
t
zner
Essential dynam
i
cs: move bNeedDoEdsam eval
u
ati
o
n to
.
.
.
commit
|
commitdiff
|
tree
2013-12-23
Carsten
K
utzner
Fi
x
ed essential dynamics
(ED) co
n
ti
n
uation fr
o
m
.
c
p
t
.
.
.
commit
|
commitdiff
|
tree
2013-08-01
Ca
r
s
t
en Ku
t
zne
r
Properly fi
n
al
i
ze
MPI o
n
mdrun -version
.
Fix
e
s #1313
commit
|
commitdiff
|
tree
2013-06-26
Carste
n
Kutzner
Fixed -np
s
tring com
m
a
n
d line arg
u
ment
in
g_tune_pme
commit
|
commitdiff
|
tree
2013-05-28
Carsten Kutzn
e
r
Fixed calculati
o
n of slab buffer
size f
o
r flexib
l
e
.
.
.
commit
|
commitdiff
|
tree
2013-05-28
Carsten Kutz
n
e
r
Fix for a rare condi
t
ion in
flexible r
o
t
a
tion pot
e
nti
a
ls
.
commit
|
commitdiff
|
tree
2013-05-27
Car
s
ten Ku
t
zner
Code cleanup in e
n
for
c
ed
r
otation
mo
d
ule, remove war
n
ings
.
commit
|
commitdiff
|
tree
2013-05-16
Carsten
K
u
t
zner
C
h
oose the PBC image of
e
ach rotation group atom depending
commit
|
commitdiff
|
tree
2013-04-29
Carsten Kutzner
E
valu
a
te
e
n
f
orced
rota
t
ion potenial wi
t
h
Verlet
,
f
i
xes
.
.
.
commit
|
commitdiff
|
tree
2013-03-08
Carste
n
Kutzner
Essentia
l
d
ynamics:
fixe
d
legend in ED
.
xvg ou
t
pu
t
.
.
.
commit
|
commitdiff
|
tree
2013-02-18
Carsten Kutzner
Made g_tune_pme work with 4
.
6 if
u
ser
s
ets "-p" comm
a
nd
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
Cars
t
e
n
Kut
z
ner
Fixed the MPI recogni
t
i
o
n
string i
n
g_tun
e
_
p
me
commit
|
commitdiff
|
tree
2013-01-22
Carsten
Kutzner
M
o
ved a few com
m
ent
s
b
a
ck into p
o
siti
o
n
commit
|
commitdiff
|
tree
2013-01-17
Carsten Kutzn
e
r
Added note about make_e
d
i
and flooding in ED paragraph
commit
|
commitdiff
|
tree
2013-01-16
Carsten Kut
z
ner
Made g_tune_pme work
correct
l
y again
w
ith thread-MPI
.
.
.
commit
|
commitdiff
|
tree
2013-01-14
Cars
t
en Kutzner
Essential
dynamic
s
output
file
now in
.
x
vg format
commit
|
commitdiff
|
tree
2012-12-20
Cars
t
en Kutzner
Sma
l
l fix for g_tune_pme
commit
|
commitdiff
|
tree
2012-12-20
Ca
r
sten Kutzner
Essentia
l
dyna
m
ics: fixed rest
a
rts when
ED group has
.
.
.
commit
|
commitdiff
|
tree
2012-11-06
Carste
n
Kutzner
M
ade g_tune_
p
me work
correctly when ir->
i
nit_st
e
p > 0
commit
|
commitdiff
|
tree
2012-10-16
Carsten Kutzner
M
a
de g_tune_pme r
e
ad (ns/
d
ay) fr
o
m 4
.
6
m
d
.
log outp
u
t
.
.
.
commit
|
commitdiff
|
tree
2012-10-16
C
a
rsten Ku
t
z
n
e
r
R
emoved obs
o
lete
hint in erro
r
me
s
sage
.
commit
|
commitdiff
|
tree
2012-08-07
C
a
rst
e
n Kutzner
F
i
xed essential dynami
c
s / floo
d
ing group PBC se
r
ial
commit
|
commitdiff
|
tree
2012-08-06
Carste
n
K
utzner
Fixed calculation of
proj
e
ction for
STAR and/or SO
R
I
commit
|
commitdiff
|
tree
2012-08-06
Carsten Kutzne
r
A
dded com
m
e
n
t
i
n g
e
t_structu
r
e about which structures
.
.
.
commit
|
commitdiff
|
tree
2012-08-03
Ca
r
sten Kutzner
Fixed
segv
in
e
s
sential dynamics module
commit
|
commitdiff
|
tree
2012-07-06
Carsten Kutzner
E
n
forced
rotation: PBC/restart
f
ix
commit
|
commitdiff
|
tree
2012-06-11
Carste
n
Kutzner
Sm
a
l
l
fix for
g
_
t
une_p
m
e
commit
|
commitdiff
|
tree
2012-05-23
Car
s
ten Kutz
n
e
r
Re
v
i
s
ed g_tune_pme
commit
|
commitdiff
|
tree
2012-03-09
Carsten
K
utzne
r
Merge "Im
p
roved warni
n
g
no
t
e with DD and
per
i
odic molec
u
les
.
.
.
commit
|
commitdiff
|
tree
2012-01-23
Carsten
K
utzner
New tool that
e
xtracts dy
e
d
y
namics from trajectories
commit
|
commitdiff
|
tree
2011-12-20
C
a
rst
e
n K
u
t
zner
Added -dhdl to
tpr file list, f
i
xes #855
commit
|
commitdiff
|
tree
2011-12-19
Carste
n
K
utzner
E
n
forced ro
t
ation
commit
|
commitdiff
|
tree
2011-11-22
C
arsten Ku
t
zner
Actua
l
ly -cpi and -bc
p
o mu
s
t
n
ot be
i
dentical
commit
|
commitdiff
|
tree
2011-10-31
Car
s
ten Kutzne
r
Fixed
b
ug #830
(
se
g
v
in do_dssp)
commit
|
commitdiff
|
tree
2011-08-31
C
arst
e
n Kutzner
Remove segv in xpm2ps, fixes #611
commit
|
commitdiff
|
tree
2011-08-26
Carsten Kutzne
r
Remo
v
e segv in xpm2ps,
fixes #611
commit
|
commitdiff
|
tree
2011-08-25
C
a
rsten K
u
t
z
ner
Instead
of a
segv, mdrun now gives
a
n err
o
r msg
i
f
.
.
.
commit
|
commitdiff
|
tree
2011-08-02
Carsten
Kutzner
Ty
p
o
.
commit
|
commitdiff
|
tree
2011-07-29
Carsten Kutzner
Fixed
calculation of max
a
n
d min num
b
er of PME-
o
n
ly
.
.
.
commit
|
commitdiff
|
tree
2011-07-11
C
arsten Kutzner
Removed old-fashi
o
ned MP
E
lo
g
g
i
ng co
d
e
commit
|
commitdiff
|
tree
2011-07-11
Car
s
te
n
Kutzne
r
Added two miss
i
ng
h
ea
d
ers
commit
|
commitdiff
|
tree
2011-07-06
Carsten
K
utzner
Added globsi
g
.
h
to inc
l
ude/types/Makef
i
le
.
am
commit
|
commitdiff
|
tree
2011-05-30
Carsten K
u
tzner
Fl
o
o
d
i
n
g
a
s
harm
.
restraint: Abort w
h
e
n
origin posi
t
io
n
.
.
.
commit
|
commitdiff
|
tree
2011-03-30
Carsten Kut
z
ner
C
h
ecks for zero-mass at
o
ms in ED, b
e
tt
e
r
ordering of
.
.
.
commit
|
commitdiff
|
tree
2011-03-03
Carsten
K
utzne
r
Fixed wrong
er
r
or
mess
a
ge when usi
n
g
flooding
code
.
.
.
commit
|
commitdiff
|
tree
2011-03-01
C
a
r
sten K
u
tzner
F
i
xed bu
g
#7
1
4
: d
e
pr
e
cated structu
r
e in gettime
o
f
d
ay
commit
|
commitdiff
|
tree
2011-02-25
Carsten Kutzner
Corrected out
p
u
t of a
wa
r
ning
m
essage
.
commit
|
commitdiff
|
tree
2011-02-25
Cars
t
en Ku
t
zner
Added the -fix option
t
o
g
_tune_pme for t
u
ning of rc
o
ulomb
.
.
.
commit
|
commitdiff
|
tree
2011-02-17
Carsten Kutz
n
e
r
Enforced rota
t
ion: fix compiler warning
commit
|
commitdiff
|
tree
2011-02-16
Carsten Kutzner
Merge branch 'relea
s
e-4-
5
-
pa
t
c
hes'
commit
|
commitdiff
|
tree
2011-02-16
Carsten Kutzne
r
M
e
r
ge branch 'release-4-5-patches'
of git
.
gr
o
macs
.
org
.
.
.
commit
|
commitdiff
|
tree
2011-02-16
Carsten
Kutzner
Fixed int overflow happen
i
ng in genio
n
when numb
e
r
.
.
.
commit
|
commitdiff
|
tree
2011-01-13
Carsten Kutzner
E
n
f
orc
e
d rotation: added fit type 'pot
e
n
t
ial'
commit
|
commitdiff
|
tree
2011-01-04
C
a
rsten Kutzn
e
r
Merge branch 'release-4
-
5-
p
atches
'
commit
|
commitdiff
|
tree
2010-12-02
Ca
r
sten Kutzner
Merge
b
r
a
n
ch
'
rele
a
se-4-5-patc
h
es'
commit
|
commitdiff
|
tree
next