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Remove unnecessary GPU checking code
2017-07-10
Carsten Ku
t
zner
A
dded miss
i
ng
.
mdp file
d
ocumentat
i
on for the enf
o
rced
.
.
.
commit
|
commitdiff
|
tree
2017-06-23
Carsten
K
utzner
Fixed #2206
I
MD interfac
e
malfunctions
commit
|
commitdiff
|
tree
2017-06-16
Carsten Kutzner
F
i
xed a consistency check in make_edi
f
or flooding
commit
|
commitdiff
|
tree
2017-06-09
Carste
n
Kutzner
Moved esse
n
tial dynamics initialization call into
d
o_md
(
)
commit
|
commitdiff
|
tree
2017-06-09
Carsten Kutzner
Adopt and
do
c
ument
i
m
plementatio
n
policy for
M
D modules
commit
|
commitdiff
|
tree
2017-04-29
Carsten Kutzner
Mino
r
header file cleanup i
n
ED, IMD an
d
CompEL modules
commit
|
commitdiff
|
tree
2017-04-19
Carsten Kut
z
ner
Remove unused for
w
ard d
e
c
lara
t
ion
s
of t_co
m
mr
e
c in
.
.
.
commit
|
commitdiff
|
tree
2017-03-02
Carsten Kutzn
e
r
Remove unnecessary include
commit
|
commitdiff
|
tree
2016-11-16
Car
s
ten Kutzner
Increased the default reset step to 1500 in gmx
t
u
n
e
_p
m
e
commit
|
commitdiff
|
tree
2016-11-15
Cars
t
en Kutzner
Fixed typo in mem
b
ed
.
c
p
p
commit
|
commitdiff
|
tree
2016-04-14
Carste
n
Kut
z
ne
r
C
orrecte
d
value o
f
e
l
e
ctric conversion
factor
f in
.
.
.
commit
|
commitdiff
|
tree
2016-03-22
Ca
r
ste
n
K
u
tzner
Cl
e
an-
u
p code for s
w
apcoords
.
commit
|
commitdiff
|
tree
2016-03-18
C
a
r
s
ten Kutzner
Cl
a
r
i
fied license te
x
t in the
.
t
e
x m
a
nual
commit
|
commitdiff
|
tree
2016-03-17
Carsten
K
u
tzner
Fix membed i
n
i
tialization
commit
|
commitdiff
|
tree
2016-02-18
C
a
rsten
K
utzner
Small update t
o
refere
n
ce
manual
commit
|
commitdiff
|
tree
2016-02-16
Carsten Kut
z
ner
C
hanged norm(
.
.
.
)
>
0 condition to norm2(
.
.
.
) >
0
in
.
.
.
commit
|
commitdiff
|
tree
2016-02-16
Carste
n
Kut
z
ner
Improved/enla
r
ged Fig
.
4
.
9 in manual
for bett
e
r readability
commit
|
commitdiff
|
tree
2016-01-20
Car
s
ten Ku
t
zner
Made g_tune_pme wor
k
with -cpi -deffnm
c
o
m
bination
commit
|
commitdiff
|
tree
2015-11-17
Cars
t
en Kutzne
r
F
i
xed -npstri
n
g
command
line argum
e
nt in gmx tune_pme
commit
|
commitdiff
|
tree
2015-11-13
Carst
e
n
K
utzner
Ion/water po
s
it
i
on swapp
i
ng for mul
t
iple ion types
.
.
.
commit
|
commitdiff
|
tree
2015-10-12
Carsten Ku
t
zner
Described the
c
o
m
puta
t
ional electro
p
hy
s
iology
.
mdp
.
.
.
commit
|
commitdiff
|
tree
2015-10-07
C
arsten Kutzner
Extra options for computational
e
l
ect
r
o
p
h
ysiol
o
gy
.
commit
|
commitdiff
|
tree
2015-10-07
C
arste
n
Ku
t
zner
Code cleanup in
s
wapcoor
d
s
.
cpp
commit
|
commitdiff
|
tree
2015-10-02
Carste
n
Kutzner
F
ixed a bug in computation
a
l e
l
ect
r
ophysiology wi
t
h DD
commit
|
commitdiff
|
tree
2015-07-15
Carste
n
Ku
t
zner
Removed
i
nformatio
n
about obsol
e
te
.
edo
file format
commit
|
commitdiff
|
tree
2014-12-09
Carsten
K
utzn
e
r
Mak
e
tune_p
m
e un
d
erstand
t
he
"
-nsteps" o
p
tion
.
Fixes
.
.
.
commit
|
commitdiff
|
tree
2014-12-08
C
a
rsten Kut
z
n
er
Fixed a
typo in the manual
.
commit
|
commitdiff
|
tree
2014-11-12
Carsten Kutzner
U
p
dat
e
d some
.
mdp file variables to use
"-" i
n
stead
.
.
.
commit
|
commitdiff
|
tree
2014-10-20
Ca
r
sten Kut
z
ner
F
ix order of ED/swap blocks
d
uring checkpoint reading
.
commit
|
commitdiff
|
tree
2014-10-01
Car
s
ten K
u
t
z
n
e
r
Allow gmx tune
_
pme to
s
ki
p
t
h
e check for c
o
mmand-line
.
.
.
commit
|
commitdiff
|
tree
2014-08-15
Carste
n
Kutzner
F
i
x
e
d output of e
i
g
e
nv
a
lues
i
n g_covar
.
Fixes #1575
commit
|
commitdiff
|
tree
2014-06-27
Carste
n
Kutzner
Remove obsol
e
te pull
-
geome
t
ry option 'p
o
sition' from
.
.
.
commit
|
commitdiff
|
tree
2014-04-10
Carste
n
Kutzner
R
e
-use
gmx_wit
h
in_t
o
l f
r
om math/utilities inst
e
ad of
.
.
.
commit
|
commitdiff
|
tree
2014-03-31
Ca
r
sten Kutzn
e
r
Fix
d
ocumentation of s
w
ap/enums
.
h
commit
|
commitdiff
|
tree
2014-03-28
C
a
rsten Kutzner
F
ix documentation i
s
sues fo
r
interact
i
ve MD module
.
commit
|
commitdiff
|
tree
2014-03-26
C
arsten Kutzner
Documentation
h
o
use-keeping in f
i
le swapcoord
s
.
c
commit
|
commitdiff
|
tree
2014-03-14
Carsten Ku
t
zner
A
v
oi
d
cro
s
s product with zero vecto
r
in rotationa
l
.
.
.
commit
|
commitdiff
|
tree
2014-03-14
Carsten
Kutzner
The van de
r
W
aals radius must equal
t
he Cou
l
omb radius
.
.
.
commit
|
commitdiff
|
tree
2014-02-16
Carsten K
u
tzn
e
r
S
mall enhanc
e
ment of
compu
t
ational electrophysiology
.
.
.
commit
|
commitdiff
|
tree
2014-01-28
C
a
rsten Kutz
n
er
Al
l
ow for
"computatio
n
al ele
c
trophysiology" simulations
.
.
.
commit
|
commitdiff
|
tree
2014-01-13
C
a
rst
e
n K
u
tzner
Move pull code to separate subdirectory
commit
|
commitdiff
|
tree
2014-01-11
Carsten
Kutzner
M
o
v
e essential
dynam
i
cs
/ flooding code to
s
e
p
arate
.
.
.
commit
|
commitdiff
|
tree
2014-01-10
Carsten Kutzner
Re
a
d essentia
l
dynamics
d
ata fr
o
m c
h
eckpoint
a
t correct
.
.
.
commit
|
commitdiff
|
tree
2014-01-05
Carsten Kutzn
e
r
Removed a fe
w
t
y
pos in three German quotes
.
commit
|
commitdiff
|
tree
2013-12-26
Carsten
K
ut
z
ner
Pass on default val
u
e of rads
t
ep in make_edi
commit
|
commitdiff
|
tree
2013-12-25
Carst
e
n Kutzner
Ess
e
n
tial dyn
a
mics: move
bNe
e
d
D
oEdsa
m
evaluation to
.
.
.
commit
|
commitdiff
|
tree
2013-12-23
Car
s
ten Kutzner
Fixed
e
ssential dynami
c
s (ED) continu
a
tion f
r
om
.
cpt
.
.
.
commit
|
commitdiff
|
tree
2013-08-01
Carsten Kutz
n
er
P
roperly finalize M
P
I
on mdrun -version
.
Fixes #131
3
commit
|
commitdiff
|
tree
2013-06-26
Carsten Kutzner
Fixed -n
p
string command line argum
e
nt in g_tu
n
e_pm
e
commit
|
commitdiff
|
tree
2013-05-28
C
a
rsten Kut
z
ner
Fi
x
ed
calculation of slab b
u
ffer
s
ize for fl
e
xible
.
.
.
commit
|
commitdiff
|
tree
2013-05-28
Carsten Kutzner
F
i
x
for a rare
c
ondition
in
f
lex
i
b
l
e ro
t
ation
p
otential
s
.
commit
|
commitdiff
|
tree
2013-05-27
Carsten
K
utz
n
er
Code cleanup in enfor
c
ed rotat
i
on modu
l
e,
r
em
o
v
e
war
n
ing
s
.
commit
|
commitdiff
|
tree
2013-05-16
C
arsten Kutz
n
er
Choose the P
B
C i
m
age of each
r
o
tat
i
on group at
o
m depending
commit
|
commitdiff
|
tree
2013-04-29
Carsten
K
utzner
Evaluate e
n
f
o
rced rotation poten
i
al wi
t
h
Verle
t
,
fixes
.
.
.
commit
|
commitdiff
|
tree
2013-03-08
Carsten Ku
t
zner
Ess
e
ntial dynam
i
cs: fix
e
d
leg
e
n
d
in
E
D
.
xv
g
output
.
.
.
commit
|
commitdiff
|
tree
2013-02-18
Carst
e
n Kutz
n
e
r
Made g
_
tune_pme work with 4
.
6 if user
s
e
t
s
"-p" comm
a
nd
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
Carsten Kutzner
Fi
x
ed
the MPI
r
ecognition string
i
n g
_
tune_pme
commit
|
commitdiff
|
tree
2013-01-22
C
arsten Kutzner
Moved
a few comm
e
nts back in
t
o posit
i
on
commit
|
commitdiff
|
tree
2013-01-17
Carsten
K
utzn
e
r
Added note about mak
e
_edi a
n
d floodi
n
g in ED paragraph
commit
|
commitdiff
|
tree
2013-01-16
C
arsten Kut
z
ner
Made
g
_tune_pme work correctly
again with
thread-MPI
.
.
.
commit
|
commitdiff
|
tree
2013-01-14
C
a
rsten Kutz
n
er
Essential dynamics output file
n
ow in
.
xv
g
format
commit
|
commitdiff
|
tree
2012-12-20
Ca
r
sten Kut
z
ne
r
Small
f
ix for g
_
tune_pme
commit
|
commitdiff
|
tree
2012-12-20
Cars
t
en Kutzner
Esse
n
tial dyn
a
mi
c
s: fi
x
ed res
t
arts when ED
group has
.
.
.
commit
|
commitdiff
|
tree
2012-11-06
Cars
t
en Ku
t
z
n
e
r
Mad
e
g_tune_pme work correctly when i
r
->
i
nit_step > 0
commit
|
commitdiff
|
tree
2012-10-16
Carsten
K
utz
n
er
Made g_tune_pm
e
read (ns
/
day
)
from 4
.
6 m
d
.
log output
.
.
.
commit
|
commitdiff
|
tree
2012-10-16
Carsten K
u
tzn
e
r
Removed obsolete hint in error mess
a
ge
.
commit
|
commitdiff
|
tree
2012-08-07
Car
s
ten
K
u
t
zner
Fi
x
ed
e
s
s
e
n
t
ial dyna
m
i
c
s / flooding group
PBC serial
commit
|
commitdiff
|
tree
2012-08-06
Carsten K
u
tzner
F
i
xed calc
u
la
t
ion
o
f projec
t
ion for
STAR and/or
SORI
commit
|
commitdiff
|
tree
2012-08-06
Carsten Kutzner
Added comm
e
nt in get_structure about which stru
c
t
u
r
e
s
.
.
.
commit
|
commitdiff
|
tree
2012-08-03
Carsten Kutzner
Fixed seg
v
i
n
esse
n
tial dynam
i
cs module
commit
|
commitdiff
|
tree
2012-07-06
C
ars
t
en
K
utzner
Enforced rotation: PBC/rest
a
rt fix
commit
|
commitdiff
|
tree
2012-06-11
Ca
r
sten Kutz
n
er
Small fix for g_tune_pme
commit
|
commitdiff
|
tree
2012-05-23
Carste
n
Kutzner
Revised g_tune_pme
commit
|
commitdiff
|
tree
2012-03-09
Carst
e
n Kutzner
Merge "Improved warning note with
DD and periodic
m
o
l
ecu
l
es
.
.
.
commit
|
commitdiff
|
tree
2012-01-23
Cars
t
en Kutzner
New t
o
ol that ex
t
racts
dye dy
n
am
i
cs from trajectories
commit
|
commitdiff
|
tree
2011-12-20
Carsten
Kutzner
Added -dhdl to t
p
r file list, fixes
#855
commit
|
commitdiff
|
tree
2011-12-19
Carsten
Kutzner
En
f
o
rced rotatio
n
commit
|
commitdiff
|
tree
2011-11-22
Carste
n
Kutzn
e
r
Actually -
c
pi and -bcpo must not be identical
commit
|
commitdiff
|
tree
2011-10-31
Carsten Kut
z
ne
r
Fixed bug
#
8
30
(
segv in do_dss
p
)
commit
|
commitdiff
|
tree
2011-08-31
Carsten Kutzner
R
e
mov
e
segv in xpm
2
ps,
f
ixes #611
commit
|
commitdiff
|
tree
2011-08-26
Cars
t
en Kutzner
R
e
mov
e
segv
i
n xpm2ps, fixes
#
611
commit
|
commitdiff
|
tree
2011-08-25
Carsten Kutzner
Instead of
a
s
egv, mdru
n
no
w
g
i
v
e
s a
n
error msg if
.
.
.
commit
|
commitdiff
|
tree
2011-08-02
Carsten Kutzner
Typo
.
commit
|
commitdiff
|
tree
2011-07-29
Carsten Kutzner
F
i
xed calculation of max and min numbe
r
o
f P
M
E-only
.
.
.
commit
|
commitdiff
|
tree
2011-07-11
Carsten Kutzner
Re
m
oved old-fashione
d
MPE logging co
d
e
commit
|
commitdiff
|
tree
2011-07-11
C
arsten Kutzner
Adde
d
two mis
s
ing headers
commit
|
commitdiff
|
tree
2011-07-06
Carsten Kutzner
Added g
l
obsig
.
h t
o
include/types/Makefile
.
a
m
commit
|
commitdiff
|
tree
2011-05-30
Carsten Kutzner
Flooding as
h
a
rm
.
restraint: Abort
wh
e
n origin position
.
.
.
commit
|
commitdiff
|
tree
2011-03-30
Carste
n
Kutzner
Checks
f
o
r zero-m
a
s
s
ato
m
s in
E
D, better
o
rderin
g
of
.
.
.
commit
|
commitdiff
|
tree
2011-03-03
C
a
r
sten Kutzne
r
Fix
e
d wrong error message when using
f
looding
cod
e
.
.
.
commit
|
commitdiff
|
tree
2011-03-01
Carsten
Kutzner
Fixed bug
#
714:
d
eprecated structure in gettimeofd
a
y
commit
|
commitdiff
|
tree
2011-02-25
Carsten Kutzner
Correc
t
ed out
p
ut
of a warning m
e
s
s
age
.
commit
|
commitdiff
|
tree
2011-02-25
Cars
t
en Kutzner
Added th
e
-fix option to g_tune_pme for tuning of r
c
oulomb
.
.
.
commit
|
commitdiff
|
tree
2011-02-17
C
arsten Kutzner
Enforced rotatio
n
: fix compiler warning
commit
|
commitdiff
|
tree
2011-02-16
Ca
r
sten Kutzne
r
Merge branch 'release-4-5-patches'
commit
|
commitdiff
|
tree
2011-02-16
Cars
t
en Kutz
n
er
Mer
g
e
b
ranch 'relea
s
e
-
4-5-patches' o
f
git
.
gromacs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2011-02-16
Carst
e
n
K
utzner
Fixed i
n
t o
v
erf
l
ow h
a
ppenin
g
i
n genion
w
hen number
.
.
.
commit
|
commitdiff
|
tree
2011-01-13
Carsten Kutzn
e
r
Enforced rotation: add
e
d fit type '
p
o
t
entia
l
'
commit
|
commitdiff
|
tree
2011-01-04
Carsten Kutzne
r
M
e
rge bra
n
ch 'release-4-5-patches'
commit
|
commitdiff
|
tree
2010-12-02
Carst
e
n
K
u
tzne
r
Merge br
a
nch 'release-4-5-
p
atc
h
es'
commit
|
commitdiff
|
tree
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