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Remove EST_DISTR from state.h
2010-08-31
Erik Lindahl
Fixed i
n
correct call to gmx_
f
inalize() in gmx_p
m
e_error()
commit
|
commitdiff
|
tree
2010-08-31
E
r
ik
L
indahl
Added final newline to avoid compi
l
er
w
arning in sfac
t
or
.
h
commit
|
commitdiff
|
tree
2010-08-31
Erik
Lindahl
Merge
b
r
a
nch '
r
elease-4-5-patches' of git
.
gromac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik Lindahl
Added Cp
a
ck su
p
por
t
commit
|
commitdiff
|
tree
2010-08-31
Eri
k
Lindahl
Added label writing capability
to editconf when us
e
d
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik L
i
ndahl
A
dded check for <2 frames when
a
utocorrelation
i
s requested
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik Lin
d
ahl
Moved bu
g
gy and unsupported g_sdf to
c
ontrib directo
r
y
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Erik Li
n
dahl
Improve
d
handling of
incl
u
de paths in
g
mxcpp
f
r
om Te
e
mu
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
Merge branch 'release-4-5-patches'
commit
|
commitdiff
|
tree
2010-08-27
Erik L
i
ndah
l
Added lon
g
er list of au
t
hors
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik Linda
h
l
Merge
b
r
anch 'r
e
lease-4-5-patches
'
of gi
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik
Lin
d
ahl
Added c
h
eck for SSE2 suppor
t
to
use gener
a
lized bo
r
n
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
Resolved
m
erge conflict in gm
x
_membed
.
c
commit
|
commitdiff
|
tree
2010-08-27
Erik
Lindah
l
Merge
br
a
n
c
h
'release-4-5-pa
t
ches'
of gi
t
.
gromacs
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik
L
i
ndahl
Fixed gmxcpp to a
l
w
ays use u
n
ix
path
sepa
r
ators
i
n
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
Merg
e
br
a
nch 'rele
a
se-4
-
5-pat
c
hes' of
git
.
gro
m
a
cs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
Fixe
d
an
o
ther uninitialized vari
a
ble warning in gmx_e
n
erg
y
.
c
commit
|
commitdiff
|
tree
2010-08-27
Erik
Lin
d
ahl
Add
c
u
r
rent pa
t
h (
.
/) to topol
.
top include when force
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Eri
k
Li
n
dahl
Dont write EOF w
a
rni
n
g
s
to std
o
ut every time we checkpoint
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
E
rik Lindahl
Merge
bran
c
h 'relea
s
e-4-5-patches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik
Linda
h
l
Fixed first
stateme
m
ent occuring befor
e
var
i
able
d
ecl
a
r
a
tion
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Eri
k
Lindahl
Adde
d
trjconv
check for topology
prescence,
s
e
e
bugzilla
5
26
commit
|
commitdiff
|
tree
2010-08-26
Erik Li
n
d
a
hl
Merge branch 'release-4-5-patches' of g
i
t
.
gr
o
macs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindahl
Mod
i
fied
p
db2gmx t
o
automa
t
i
c
ally p
i
ck the force field
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik
Lindahl
Fix
e
d
pointer
t
ypo in patch
f
rom Alexey S
h
v
etsov
commit
|
commitdiff
|
tree
2010-08-26
Erik Lind
a
hl
Adde
d
PBC checking patch to g_c
l
uster from Alexey
S
hvets
o
v
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindahl
Merge
b
ranc
h
'release-4
-
5-patches' of
g
i
t
.
gromac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Eri
k
L
i
ndahl
Modified p
d
b2gmx to no
t
accept
e
xt
r
a hy
d
rogen
atoms
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindahl
Mer
g
e branch
'
r
eleas
e
-4-5-patches' of git
.
gromac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
E
rik Li
n
dah
l
true/false input settings should
b
e
called bool instead
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik L
i
ndahl
Merge branch 'release-4-5-patch
e
s' of gi
t
.
gr
o
mac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik
Lindahl
R
e
v
e
rt "Mad
e
pdb2g
m
x be slightly more helpful when
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik
L
indahl
Updated
completions for 4
.
5 r
e
l
e
ase
commit
|
commitdiff
|
tree
2010-08-26
Erik Li
n
dahl
Made /us
r
/local/gro
m
acs default
i
nstallation path
in
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Er
i
k Lind
a
hl
U
pdated
html documentation for
re
l
ease
4
.
5
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindahl
U
pdat
e
d
m
a
nual pages, now with correct ve
r
sion
(
4
.
5
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Linda
h
l
Fix
f
or warning in n
g
mx makef
i
l
e
commit
|
commitdiff
|
tree
2010-08-26
Erik Li
n
dahl
C
h
anged version to beta4
commit
|
commitdiff
|
tree
2010-08-26
E
rik Lind
a
hl
Update
d
sc
r
i
p
t
s
to produce
4
.
5
man p
a
ges
commit
|
commitdiff
|
tree
2010-08-26
Eri
k
Lindahl
Updated manpages for 4
.
5 release
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindahl
Remove
d
u
s
eless g_logo and g_highwa
y
prog
r
a
m
s fr
o
m
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindah
l
g_kin
e
t
ics
removed
f
r
o
m a
u
to
m
atica
l
ly built pro
g
rams
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
Erik Lindahl
Fixed
include pat
h
in vm
d
io
.
h
commit
|
commitdiff
|
tree
2010-08-25
E
r
ik Lindahl
Forgot to act
u
ally do the char->i
n
t chang
e
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
Erik Lindah
l
Changed
b
o
ol
to sign
e
d integer ins
t
ea
d
of uns
i
gned
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
Eri
k
L
i
n
dahl
A
d
ded missing
header include
commit
|
commitdiff
|
tree
2010-08-25
Erik Lindahl
Me
r
ge branch 'rel
e
ase-4-5-patch
e
s' of
git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
E
rik Lindahl
Made sure a
l
l source
files
h
ave
s
ome copyright he
a
der
.
.
.
commit
|
commitdiff
|
tree
2010-08-24
Erik Lin
d
ahl
Re-added o
p
enmm pa
p
er
commit
|
commitdiff
|
tree
2010-08-24
Erik L
i
nda
h
l
Merge branch 're
l
ease-4-5-patches' of
g
it
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-24
E
rik
L
indahl
Updated in
t
el syntax x86-64 asm fi
l
es to also support
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Erik Lindahl
Fixed u
n
in
i
tializ
e
d
v
ariable error in GB kernel w
i
th
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Erik Li
n
dahl
Fi
x
ed an unsigned/signed
i
nteger compa
r
i
so
n
commit
|
commitdiff
|
tree
2010-08-22
Erik Lin
d
a
h
l
Fixe
d
t
wo
m
o
r
e instances of
s
trcasec
m
p->gmx_str
c
asecmp
commit
|
commitdiff
|
tree
2010-08-22
E
r
ik Lin
d
ahl
Co
p
ied SSE
in
t
rin
s
ics
k
e
r
ne
l
s from
x
86-64 to ia32
commit
|
commitdiff
|
tree
2010-08-22
Erik Lindahl
Replaced all occu
r
ences of str(n)casecmp with gmx_str
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Er
i
k
Linda
h
l
Fixed stupid mistake wh
e
re a statem
e
nt wa
s
placed
b
efore
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Er
i
k Lindahl
Replac
e
d testing of
git
version with
tes
t
ing for features
commit
|
commitdiff
|
tree
2010-08-22
Erik Lindahl
Fixed
n
aming problems for double precisio
n
Fortran
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Erik Lind
a
hl
Fixed a t
y
po in futil
.
h
commit
|
commitdiff
|
tree
2010-08-22
Erik
L
indahl
M
e
r
ge bran
c
h 'r
e
leas
e
-4-5
-
patches
'
of
git
.
gro
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Erik Li
n
dah
l
Cleaned
u
p
all insta
l
led headers to remov
e
strict d
e
pendenc
e
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Er
i
k
Lin
d
ahl
R
emov
e
d som
e
unnecessary #ifdefs from st
r
ing2
.
h; al
l
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Erik Lindahl
Amber fo
r
c
e
fields
now pass
v
alidati
o
n
.
Be
t
a st
a
t
us
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
Erik Lindahl
Adde
d
F77 kern
e
l set
u
p
h
eaders
commit
|
commitdiff
|
tree
2010-08-21
Erik Li
n
d
a
hl
Fix
e
d synchr
o
ni
z
atio
n
counter u
p
date for f77 k
e
rne
l
s
commit
|
commitdiff
|
tree
2010-08-21
Erik Lindahl
Fixed a bug f
o
r GB OBC born ra
d
ius calculati
o
n
in SSE2
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
Erik Lindahl
Fixe
d
an uniniti
a
lized va
r
iable bug
commit
|
commitdiff
|
tree
2010-08-21
E
r
i
k Lind
a
hl
Fixed a min
o
r b
u
g
t
h
at ca
u
s
e
d For
t
ran
b
u
i
lds to fail
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
Erik Lindahl
D
o
nt write nonpo
l
a
r
s
u
r
f
ace energy to energy file if
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
Erik Lindahl
Fixed
s
o Fo
r
tr
a
n ker
n
el
s
work again
commit
|
commitdiff
|
tree
2010-08-21
E
r
i
k Lindahl
Upgra
d
ed
to
la
t
est au
t
oconf
p
latform
d
e
tection sc
r
ipts
commit
|
commitdiff
|
tree
2010-08-21
E
rik Lindah
l
Fixed
a
ch
a
in r
u
le e
r
ror in double prec
.
SSE2 GB for
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
Erik Lind
a
h
l
Merge branch
'
release-4-
5
-patch
e
s'
of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
Erik Lindahl
Double precision SSE
2
kernels fo
r
Generalized
B
or
n
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik
L
i
n
dahl
U
p
dat
e
d GB SS
E
2 kernels,
t
e
s
ti
n
g
i
n progress now
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik
Lindahl
Merge branch 'release-
4
-5-patches'
o
f git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik Lindahl
Mo
d
ified atom
o
rder in Amber
nu
c
leotide improper torsions
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik Lindahl
Modi
f
ied impr
o
per torsion atom order in
A
m
b
e
r TRP residues
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Er
i
k Lin
d
ahl
M
e
rg
e
bra
n
ch '
r
elease
-
4-5
-
pat
c
h
e
s' of git
.
gromac
s
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik Li
n
dahl
Fix to write GB and surface energy to separate
terms
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik L
i
ndahl
Merge branch 're
l
e
a
s
e
-4-
5
-p
a
t
ches
'
of
g
it
.
groma
c
s
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik Lindahl
Enabled dou
b
le precisi
o
n
all-vs-all
k
ernels
.
Test
e
d
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
E
r
ik Li
n
dahl
Fixed
s
imple
typo i
n
last commit
commit
|
commitdiff
|
tree
2010-08-18
Erik Lindah
l
Fixe
d
previous nasm-s
e
gv bug for int
e
l-
s
yntax S
S
E in
.
.
.
commit
|
commitdiff
|
tree
2010-08-17
Erik Li
n
dahl
Fi
x
e
d 6
4
-bit bug
i
n
S
SE assembly (only visib
l
e with
.
.
.
commit
|
commitdiff
|
tree
2010-08-17
Erik Linda
h
l
Worked
a
round an i
n
t
e
rnal
compi
l
er error fo
r
MSVC w
h
en
.
.
.
commit
|
commitdiff
|
tree
2010-08-17
Erik
Lindahl
Merge
b
ranch 'release-4-5-patch
e
s' of git
.
g
r
omacs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-17
Erik
L
indahl
Depre
c
ated -ins option to g
_
hbond
since nobod
y
s
eems
.
.
.
commit
|
commitdiff
|
tree
2010-08-17
Eri
k
Lindahl
Copied all-vs-a
l
l change from x86-64 t
o
ia32 kernels
too
commit
|
commitdiff
|
tree
2010-08-17
Erik Lindah
l
Merge
b
ranch 'rele
a
se
-
4
-
5
-patche
s
' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-17
E
r
i
k
Lind
a
hl
Fixed po
t
ential error in coulo
m
b energ
y
, and
m
a
y
b
e
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Erik Lindahl
Me
r
ge branch 'rel
e
ase-4
-
5-patches' of git
.
gr
o
macs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Erik Lin
d
ahl
Ad
d
ed
double precision SSE2 ge
n
e
r
alized born kern
e
ls
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Erik
Lindah
l
Adde
d
ia32 all-vs
-
a
l
l kernels
commit
|
commitdiff
|
tree
2010-08-12
E
rik Lindahl
U
p
dated
a
utoconf to wor
k
wit
h
renamed S
S
E2 x8
6
-64
asm
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Erik Lindahl
Re
n
a
med SSE2 x86-
6
4 as
m
test
f
ile to be consistent
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Er
i
k Lindahl
Fixed typo to d
e
t
e
ct bo
t
h
x86_
6
4->
i
386 and i386-
>
x86
_
64
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
E
r
ik Lindahl
Merge branch 'rele
a
se-4-
5
-
p
a
tches'
o
f git
.
gr
o
mac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
E
r
ik
Lindahl
Fixed a n
a
mi
n
g error introdu
c
ed yesterday in 32bit
.
.
.
commit
|
commitdiff
|
tree
next