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Fixed another vmdio issue.
2014-02-11
Dav
i
d van de
r
Spoel
F
i
xed another vmdi
o
is
s
ue
.
commit
|
commitdiff
|
tree
2014-02-11
E
r
ik Lindahl
First p
a
r
t of comm
i
t fo
r
redes
i
gned
SI
M
D modu
l
e -
namec
h
a
nges
.
commit
|
commitdiff
|
tree
2014-02-11
Ma
g
nus Lundborg
Add
e
d i
n
formation
about
how to c
i
te th
e
TNG pape
r
.
commit
|
commitdiff
|
tree
2014-02-09
Mark Abraham
M
ove orientation restr
a
in
t
s checks
inside init function
commit
|
commitdiff
|
tree
2014-02-09
Teemu
M
u
rtola
Refa
c
t
o
r new h
e
lp formatting im
p
lement
a
tion
commit
|
commitdiff
|
tree
2014-02-08
Ma
r
k Abraham
Cle
a
n up
.
log file
dump of inputrec
commit
|
commitdiff
|
tree
2014-02-08
Teemu Murtola
Fix &
u
pdate docs for
GMX_TEST_OPTIONS
commit
|
commitdiff
|
tree
2014-02-07
Mark Abraha
m
Initialize inputrec
b
etter in genbox
commit
|
commitdiff
|
tree
2014-02-06
T
e
e
mu
M
u
r
tola
Fix b
u
ild of share/template when ins
t
alled
commit
|
commitdiff
|
tree
2014-02-06
Michael S
h
irts
E
E
d
hdl header
s
hould
not specify one lambda
commit
|
commitdiff
|
tree
2014-02-06
M
ar
k
Abrah
a
m
Remo
v
e antiquate
d
and unused gmxpar
.
t
e
x documen
t
ati
o
n
commit
|
commitdiff
|
tree
2014-02-06
R
oland Sch
u
lz
Use ra
n
d
o
m seeds
by defaul
t
commit
|
commitdiff
|
tree
2014-02-05
Mark Abraham
Update
description
of genrestr
commit
|
commitdiff
|
tree
2014-02-04
Roland
S
chulz
Fix
a
nd simplify rpath
commit
|
commitdiff
|
tree
2014-02-03
Mark Abraham
Clean
u
p genbox and assoc
i
ated code
commit
|
commitdiff
|
tree
2014-02-03
T
eemu Murtola
Merge "Merge release-4-6 i
n
to master"
commit
|
commitdiff
|
tree
2014-02-03
Teemu Murtola
Optimize Doxygen build
commit
|
commitdiff
|
tree
2014-02-03
Mark Abraham
Improved
w
allcy
c
l
e rep
o
rting
commit
|
commitdiff
|
tree
2014-02-02
T
eemu Murtola
Fix segfa
u
lt i
n
'gmx -h'
commit
|
commitdiff
|
tree
2014-02-02
Teemu Mur
t
o
l
a
Ge
t
rid of src
/
p
r
ograms
/
gm
x
/
commit
|
commitdiff
|
tree
2014-02-02
Teemu Murtola
Simp
l
ify Optio
n
s::setDe
s
cription() usage
commit
|
commitdiff
|
tree
2014-02-01
Teemu Murto
l
a
Fix
s
o
m
e issues reported by 'make depche
c
k docch
e
ck
'
commit
|
commitdiff
|
tree
2014-01-31
Teemu M
u
rtola
Overview docs for unit t
e
s
t
ing
commit
|
commitdiff
|
tree
2014-01-30
Roland Sch
u
lz
Add
c
make option for Reference ker
n
el
commit
|
commitdiff
|
tree
2014-01-30
Mark Abr
a
ham
Minor imp
r
ovements
t
o ewald_LRcorrect
i
on
commit
|
commitdiff
|
tree
2014-01-30
Berk Hess
Made
reference
SIMD work again
commit
|
commitdiff
|
tree
2014-01-30
Teemu
Murtola
Fix shell completions o
f
f
fMULT options
commit
|
commitdiff
|
tree
2014-01-30
Teemu Murtola
Refactor Prog
r
amIn
f
o us
e
commit
|
commitdiff
|
tree
2014-01-30
Ro
s
sen Apostol
o
v
Removed ions
.
i
t
p fr
o
m GMX/
s
hare/to
p
directory
.
commit
|
commitdiff
|
tree
2014-01-30
Tee
m
u
Murt
o
la
Move comma
n
d list
i
n
g to 'gmx help
commands'
commit
|
commitdiff
|
tree
2014-01-30
Rolan
d
S
c
h
u
l
z
Alloca
t
e memo
r
y for MD5 o
n
h
e
ap
commit
|
commitdiff
|
tree
2014-01-29
Mark Abrah
a
m
Impr
o
ved depe
n
dencie
s
on m
a
ths includes
commit
|
commitdiff
|
tree
2014-01-29
Teem
u
Murtola
Fixes to
f
ilenam
e
shell com
p
letions
commit
|
commitdiff
|
tree
2014-01-29
R
ol
a
n
d
S
chul
z
Uncrustify al
l
fi
l
es
commit
|
commitdiff
|
tree
2014-01-29
Berk Hess
Autom
a
ted Verlet r
l
i
s
t
f
or NVE simulations
commit
|
commitdiff
|
tree
2014-01-29
Teemu Murto
l
a
Merge "Me
r
ge branch 'rel
e
ase-4
-
6'"
commit
|
commitdiff
|
tree
2014-01-28
Davi
d
van
der Spoel
Mov
e
d
random num
b
er
g
e
n
er
a
tor code t
o
separa
t
e dir
.
commit
|
commitdiff
|
tree
2014-01-28
Carsten Kutzner
Allow for "
c
omputational electrophysiolo
g
y" simulations
.
.
.
commit
|
commitdiff
|
tree
2014-01-28
C
h
ristoph Junghans
cmak
e
: added FFTW_URL to allow easy offline build
commit
|
commitdiff
|
tree
2014-01-28
Ro
s
sen Apostolov
Bump own fftw build t
o
ver
s
ion 3
.
3
.
3
commit
|
commitdiff
|
tree
2014-01-28
Mark Abraham
Remove "gmx trjcon
v
-app"
commit
|
commitdiff
|
tree
2014-01-28
T
e
emu Murtola
Shell comple
t
ion export
from the wrapper binary
commit
|
commitdiff
|
tree
2014-01-28
M
a
r
k
Abraham
U
n
ify logic for timing counts
commit
|
commitdiff
|
tree
2014-01-28
Sz
i
lárd Páll
c
l
a
r
ified OpenMP-related
things in
mdru
n
help/
m
an
commit
|
commitdiff
|
tree
2014-01-28
Tee
m
u Murt
o
la
Extend version inf
o
rmation
output
commit
|
commitdiff
|
tree
2014-01-27
Teemu
Mu
r
to
l
a
Simplify ProgramI
n
fo
commit
|
commitdiff
|
tree
2014-01-23
Mark Abraha
m
Break
d
e
pendency
o
f
fil
e
i
o on tools
commit
|
commitdiff
|
tree
2014-01-22
Mark Ab
r
aham
Update
l
ibxml2
C
Make det
e
ct
i
on
commit
|
commitdiff
|
tree
2014-01-21
R
ossen
Apost
o
lov
Fixed wrong mess
a
ge wh
e
n building own FF
T
W
.
commit
|
commitdiff
|
tree
2014-01-21
Rola
n
d Sc
h
ulz
Fix race co
n
ditions
commit
|
commitdiff
|
tree
2014-01-21
Mark
Abraham
Ensure we
don't #define c
o
nstants before
s
y
s
te
m
he
a
ders
commit
|
commitdiff
|
tree
2014-01-21
Justin Lem
k
ul
Added ASPP
a
nd GLUP to residuetyp
e
s
.
da
t
.
commit
|
commitdiff
|
tree
2014-01-21
Teemu
Murtola
Improve file
name option help
commit
|
commitdiff
|
tree
2014-01-20
T
eemu Mu
r
t
ola
R
e
wr
i
te he
l
p outp
u
t from Options
commit
|
commitdiff
|
tree
2014-01-20
Mark A
b
ra
h
am
Fix
.
g
itign
o
re
of some
f
iles
commit
|
commitdiff
|
tree
2014-01-19
Teemu Murtola
Fix inst
a
lled
h
ead
e
r
s
commit
|
commitdiff
|
tree
2014-01-19
Teem
u
Murtol
a
Move md
5
.
* to fileio
/
commit
|
commitdiff
|
tree
2014-01-19
T
eemu
M
urtola
Move strdb
.
* to src/
g
romacs/fileio/
commit
|
commitdiff
|
tree
2014-01-19
Mark Ab
r
a
h
am
Move
d
ump, c
h
eck and tpbconv uti
l
iti
e
s
commit
|
commitdiff
|
tree
2014-01-19
Roland
S
chulz
Fix
that
check_library_ex
i
st is re
r
un
for
FFTW
commit
|
commitdiff
|
tree
2014-01-18
D
av
i
d van der Spoe
l
Th
i
s patc
h
moves the statistics library to its own
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
M
ar
k
Abraham
Fix,
s
impl
i
f
y
and
test XTC writing
commit
|
commitdiff
|
tree
2014-01-17
D
a
vi
d
van der
S
poel
This patch
mo
v
es
p
reproce
s
sing headers to gmxpreprocess
commit
|
commitdiff
|
tree
2014-01-17
Roland Schulz
D
e
f
i
n
e MPI_INT64_T if not de
f
i
ned by
m
pi
commit
|
commitdiff
|
tree
2014-01-17
M
a
rk Abraham
Clean u
p
inputrec r
e
ading
commit
|
commitdiff
|
tree
2014-01-16
Teemu Mu
r
tola
Fi
x
b
uild w
i
th
G
MX_BUILD_UNITTESTS=OFF
commit
|
commitdiff
|
tree
2014-01-15
Teemu Murtola
S
u
ppo
r
t
f
o
r 64-bit int and real
valued O
p
tions
commit
|
commitdiff
|
tree
2014-01-15
Teemu Murtola
Remove
u
nused
PCA_KEEP_ARGS
commit
|
commitdiff
|
tree
2014-01-15
Rola
n
d Schulz
A
dd nbnxn tr
e
e force reduct
i
on
commit
|
commitdiff
|
tree
2014-01-15
T
e
emu Murtola
Simplify C ar
r
ay handling in C++ code
commit
|
commitdiff
|
tree
2014-01-15
David
v
an der S
p
o
e
l
This pa
t
ch moves t
h
e nrama
.
[ch] to
t
h
e
gmxana
d
ir
.
commit
|
commitdiff
|
tree
2014-01-15
Teemu M
u
rto
l
a
Reo
r
g
a
ni
z
e
shared
unit test
c
o
d
e
commit
|
commitdiff
|
tree
2014-01-14
Mark
Abraham
Stop
d
o
i
n
g cppc
h
ec
k
o
n
src/extern
a
l
commit
|
commitdiff
|
tree
2014-01-14
Teemu Murtola
Don't inst
a
ll links
.
dat
commit
|
commitdiff
|
tree
2014-01-14
T
eemu Murtola
Split Com
m
andLineHelpMod
u
l
e
i
n
to a sep
a
rate file
commit
|
commitdiff
|
tree
2014-01-14
Tee
m
u Murto
l
a
F
i
x
line wrappin
g
fo
r
long op
t
ions
commit
|
commitdiff
|
tree
2014-01-14
M
a
r
k Abraham
Remove usele
s
s t
r
jcat -pr
e
c option
commit
|
commitdiff
|
tree
2014-01-13
C
a
rsten Kutzner
M
o
ve pull co
d
e to s
e
parat
e
s
ub
d
irecto
r
y
commit
|
commitdiff
|
tree
2014-01-13
Teemu Mu
r
tola
Move writep
s
.
* into
f
ileio/
commit
|
commitdiff
|
tree
2014-01-13
Teem
u
Mu
r
t
o
la
M
ove gmxcomplex
.
h to gromacs/ma
t
h/
commit
|
commitdiff
|
tree
2014-01-13
M
a
rk Abraham
Fix mdrun int
e
gra
t
i
on
tests
commit
|
commitdiff
|
tree
2014-01-13
Teemu Murtola
Fix installatio
n
of HT
M
L ma
n
u
a
l
commit
|
commitdiff
|
tree
2014-01-13
D
avid van
der Spoel
Cleaned up lis
t
o
f GROMACS auth
o
rs
commit
|
commitdiff
|
tree
2014-01-11
Carsten
K
u
tzner
Move essential dynamics
/
flo
o
ding code to separate
.
.
.
commit
|
commitdiff
|
tree
2014-01-10
Carsten Kutzner
Read essential dynami
c
s data from checkpoint
a
t correct
.
.
.
commit
|
commitdiff
|
tree
2014-01-09
Joch
e
n Hub
Fixed
non-worki
n
g
fl
a
t-bottom posres code
.
commit
|
commitdiff
|
tree
2014-01-09
D
a
vi
d
va
n
der S
p
oel
Fixed precision in thermal expa
n
sion coefficient calc
.
commit
|
commitdiff
|
tree
2014-01-09
R
o
land Schulz
Add
SIMD s
u
p
port
for Intel MIC
commit
|
commitdiff
|
tree
2014-01-09
Roland Schulz
Remove reimpli
m
en
t
ation o
f
two functions
commit
|
commitdiff
|
tree
2014-01-09
Ro
l
and
S
chu
l
z
Rem
o
ve some usage
of SIZ
E
OF*
commit
|
commitdiff
|
tree
2014-01-09
T
e
emu
M
u
rtola
Ad
d
me
s
sages f
o
r skipped
tes
t
s
in make check
commit
|
commitdiff
|
tree
2014-01-09
Teemu M
u
rtola
F
i
x c
o
pyrig
h
t check in a
d
min/uncrustify
.
s
h
commit
|
commitdiff
|
tree
2014-01-08
Mar
k
Abraham
Remo
v
e unreac
h
able
f
atal erro
r
commit
|
commitdiff
|
tree
2014-01-08
Mark Abraham
Remove unus
e
d debug
c
ode
commit
|
commitdiff
|
tree
2014-01-08
Mark Abraha
m
Add helpful note about ch
a
nged
d
efault
behaviour
commit
|
commitdiff
|
tree
2014-01-08
Teemu Murtola
Move gmx_sort
.
* to sr
c
/gromacs/
u
t
il
i
ty/
commit
|
commitdiff
|
tree
2014-01-07
Teemu Murtola
Mov
e
g
sta
t
.
h to gmxan
a
/
commit
|
commitdiff
|
tree
2014-01-07
Teemu
Murtola
I
m
p
r
ove include
d
ependency s
c
ript
commit
|
commitdiff
|
tree
2014-01-05
Ca
r
sten Kutzner
R
e
moved a
f
ew t
y
p
o
s in thr
e
e Germ
a
n qu
o
tes
.
commit
|
commitdiff
|
tree
2014-01-04
Teemu Murtola
Fix #inclu
d
e sty
l
e issu
e
s
commit
|
commitdiff
|
tree
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