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Fixed synchronization counter update for f77 kernels
2010-08-21
Erik Lindahl
Fixed synchroniz
a
tion counter u
p
date for f77 kernels
commit
|
commitdiff
|
tree
2010-08-21
E
rik Lindahl
Fixe
d
a
b
ug for GB OBC born r
a
diu
s
calculation
in S
S
E2
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
E
r
ik Lindahl
Fi
x
ed an unin
i
tialized va
r
iable bug
commit
|
commitdiff
|
tree
2010-08-21
E
rik Linda
h
l
Fixe
d
a
minor bug that
c
aused Fortr
a
n
builds to fail
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
E
rik Lindahl
Do
n
t
writ
e
n
o
n
pol
a
r surface
energy
to energy file if
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
E
rik Lindahl
F
ixed so Fortran kernels w
o
r
k
again
commit
|
commitdiff
|
tree
2010-08-21
Erik Li
n
dahl
Upgraded
to lates
t
autocon
f
platform
d
e
t
ection scripts
commit
|
commitdiff
|
tree
2010-08-21
E
r
ik L
i
ndahl
F
i
xed
a
chain rule er
r
or i
n
double prec
.
SSE2 GB
for
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
Erik L
i
ndahl
Mer
g
e branch 'release-4-5
-
patche
s
' of git
.
g
romacs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
Erik
L
indahl
Doub
l
e
p
re
c
is
i
on
S
SE2 k
e
rnels fo
r
Gener
a
lized Born
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik
Lindahl
Updated GB
SSE2 kern
e
l
s
, t
e
sting in pro
g
ress n
o
w
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik Lindahl
Mer
g
e branch 'rel
e
ase-4-5-
p
at
c
hes'
o
f git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik
L
indahl
M
o
dified atom ord
e
r
i
n Amb
e
r nucleotide improp
e
r
t
orsi
o
ns
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik Lindahl
Modified
improper torsi
o
n atom order i
n
Amber TR
P
residues
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
E
r
ik Lindahl
M
erge branch 'r
e
leas
e
-4-5-patc
h
es' of
g
it
.
gro
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik Lin
d
ahl
F
ix
t
o write GB
a
nd surface energy
t
o separ
a
t
e
terms
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik L
i
ndahl
Merge br
a
n
c
h
'release-4-5-patches
'
o
f
git
.
grom
a
cs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik
L
i
nda
h
l
E
nabl
e
d
doubl
e
p
r
ec
i
sio
n
all-vs-
a
ll kernels
.
Te
s
ted
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Eri
k
Li
n
dahl
Fixed
simple typo in last commit
commit
|
commitdiff
|
tree
2010-08-18
E
r
ik Lind
a
hl
Fixed
p
re
v
ious nasm-
s
egv
b
ug
f
or i
n
te
l
-sy
n
tax S
S
E in
.
.
.
commit
|
commitdiff
|
tree
2010-08-17
Erik
L
i
n
d
ahl
Fixed
6
4-bit bug in SSE assemb
l
y (only visible
with
.
.
.
commit
|
commitdiff
|
tree
2010-08-17
Erik
L
in
d
ahl
Worked ar
o
und an internal comp
i
ler error for MSVC w
h
en
.
.
.
commit
|
commitdiff
|
tree
2010-08-17
E
rik
L
i
ndahl
Merge
b
ranch 're
l
ease
-
4-5-patch
e
s'
o
f
git
.
gromac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-17
Erik Linda
h
l
D
e
precated -ins opt
i
on to g_hb
o
nd sinc
e
nobody seem
s
.
.
.
commit
|
commitdiff
|
tree
2010-08-17
Erik Lindahl
Copied all-vs-all change fr
o
m x86-64 to ia32 ker
n
els too
commit
|
commitdiff
|
tree
2010-08-17
Erik Lindahl
Merg
e
branch 'release-
4
-
5
-p
a
tch
e
s' of git
.
g
r
o
macs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-17
Erik
L
indahl
F
i
xed
p
oten
t
i
al error in coulomb energy, and
m
aybe
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Erik Lindahl
Me
r
ge branch 'release-
4
-5-p
a
tches' of git
.
gr
o
ma
c
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Erik Lindahl
Added
d
ouble precision SSE2 general
i
zed bo
r
n ke
r
nels
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Erik Lindahl
A
d
de
d
ia32 all-vs
-
all kernels
commit
|
commitdiff
|
tree
2010-08-12
E
r
ik Lindahl
Up
d
ated autoconf
to work with renamed SSE2 x86-64 as
m
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Erik Lindahl
Renamed SSE2 x86-64
a
sm test file to be
c
onsistent
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Er
i
k
Lindahl
Fi
x
ed typo to detect bo
t
h
x86_
6
4->i386 and i386->x86_64
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Erik L
i
ndahl
Mer
g
e bran
c
h '
r
e
lease
-
4-5-p
a
tch
e
s' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Erik Li
n
dahl
Fi
x
e
d a
naming error introduced
yesterday
in 32bit
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Erik Lindahl
Fixed comp
i
ler errors for MSVC inline
i
n
trinsics
a
nd
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Eri
k
Li
n
d
a
hl
Fixed ch
e
ckpoint
problem in 32 bits
.
We shoul
d
alw
a
ys
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Erik Lindahl
R
e
mov
e
d extra TER
r
ecords afte
r
chains we think are
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Erik Lindahl
Merge branch 'release-4-5-p
a
tches' of
g
it
.
gromac
s
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Erik Lindahl
F
i
xed SSE kernels in
double precision for Cmake, work
i
ng
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
E
r
ik Lin
d
a
h
l
Merge b
r
anch 'release-4-5-
p
atches' of git
.
g
r
omacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
Erik L
i
ndahl
Cmake and Nasm s
u
pport
fo
r
windows
commit
|
commitdiff
|
tree
2010-08-10
E
r
i
k
Linda
h
l
M
o
v
ed four
mor
e
SSE
assembly files to a
v
o
id double
.
.
.
commit
|
commitdiff
|
tree
2010-08-10
Erik Lindahl
Merge
b
ra
n
ch 'relea
s
e-4-
5
-patch
e
s' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-10
Erik Linda
h
l
C
h
anges to ma
k
e Cmake work under windows agai
n
commit
|
commitdiff
|
tree
2010-08-10
Erik Lindahl
Renamed
i
ntel syntax assembly files
to avoi
d
double
.
.
.
commit
|
commitdiff
|
tree
2010-08-10
E
rik
Lindahl
Adde
d
NASM Cmake support
commit
|
commitdiff
|
tree
2010-08-10
Erik Lindahl
Merge b
r
anc
h
'
release-4
-
5-patches
'
of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-10
E
r
ik Lin
d
a
h
l
M
AYBE a fix for B
e
rk's Heme pr
o
b
lem
.
N
e
eds testing
commit
|
commitdiff
|
tree
2010-08-08
Erik Lindahl
Me
r
ge bran
c
h 'rele
a
se-4-5
-
patches' of git
.
gromacs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-08
Erik Lindahl
Added NHE as an A
m
b
er amin
o
acid re
s
idue type
commit
|
commitdiff
|
tree
2010-08-08
Erik
L
indahl
Copied CK-C
B
-N*-CT Amber im
p
r
op
e
r to also l
i
st
C
K-CB
.
.
.
commit
|
commitdiff
|
tree
2010-08-06
Eri
k
L
i
ndahl
Merge branch 'rele
a
se-4-5-patches' of git
.
gr
o
macs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-06
E
rik Lindahl
Fixed inc
o
rrect #endif -> #else that c
a
used the C all
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
Er
i
k Lindahl
M
erge branch 'release-4-5-patches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
Erik Linda
h
l
Fixed
a
bug in
index
g
enerat
i
o
n
for non-adjacent protein
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
Erik Lindahl
F
i
x
ed nonexist
e
nt return type on gmx_mm_si
n
cos_
p
d
commit
|
commitdiff
|
tree
2010-08-04
E
rik Lindah
l
Added out int-e
x
traction macro t
o
double precision
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
Eri
k
L
i
ndahl
Added doub
l
e preci
s
ion SSE2
tra
n
scen
d
ental
functions
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
Erik Lindahl
Fixe
d
accurac
y
i
ssues
in gmx_mm_
l
og_ps
(
)
,
and
adde
d
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
Eri
k
Lindahl
Modified index proc
e
ssing t
o
reinstate
re
s
idue-spli
t
ting
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
E
rik Lindahl
Added ion classes to
r
e
s
idue
t
ypes
.
d
a
t
commit
|
commitdiff
|
tree
2010-07-30
Erik Lindahl
Merg
e
br
a
nch 'm
a
ster' of
g
i
t
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-07-30
Erik Lindahl
Replace
d
non-
t
hread-sa
f
e c
a
l
l
s to cti
m
e() wit
h
o
ur
.
.
.
commit
|
commitdiff
|
tree
2010-07-30
Erik Lindahl
Added
portable gmx_ctime_r() t
o
enable
r
ep
l
acemen
t
.
.
.
commit
|
commitdiff
|
tree
2010-07-30
Erik Lindahl
M
erge bran
c
h 'mas
t
e
r
' of git
.
g
r
omac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-30
Erik
L
i
ndahl
Replaced
localt
i
me with localtime_r
(
) on unix and
l
ocaltime_
.
.
.
commit
|
commitdiff
|
tree
2010-07-30
E
rik
Lindahl
M
erge branch 'master' of git
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-30
Eri
k
Li
n
dahl
Replaced readdir() with readdir_
r
() to avoid
future
.
.
.
commit
|
commitdiff
|
tree
2010-07-30
Erik Lindahl
Merge b
r
anch 'mast
e
r' o
f
git
.
gr
o
ma
c
s
.
o
r
g
:grom
a
cs
commit
|
commitdiff
|
tree
2010-07-30
E
r
i
k
Li
n
dahl
Por
t
e
d
x86-64
single precision SSE2 all-vs-all
p
atch
.
.
.
commit
|
commitdiff
|
tree
2010-07-29
Eri
k
Li
n
dahl
Commented out calls to double prec
.
SSE2 all-vs-all
.
.
.
commit
|
commitdiff
|
tree
2010-07-29
Erik Lind
a
hl
Work
e
d around cross-inclusion proble
m
between g
r
ompp
.
.
.
commit
|
commitdiff
|
tree
2010-07-29
Erik Lind
a
hl
Re
m
oved
d
eprecated nsb
.
h header
commit
|
commitdiff
|
tree
2010-07-29
Erik
Linda
h
l
Merge branch 'master' of git
.
groma
c
s
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-07-29
Erik Lin
d
ahl
Changed index group analysis to only
create water
_
an
d
_ions
.
.
.
commit
|
commitdiff
|
tree
2010-07-29
Erik Lind
a
hl
Merge
b
ranc
h
'm
a
ster'
o
f git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-29
Erik Lindahl
A
d
de
d
re
s
id
u
e
d
efi
n
ition
s
for
water, and introdu
c
e
d
.
.
.
commit
|
commitdiff
|
tree
2010-07-29
Erik L
i
ndahl
Rev
e
rt
e
d incorrect Makefi
l
e
e
dit earlier today
commit
|
commitdiff
|
tree
2010-07-29
Erik Lindah
l
Merge branch 'ma
s
ter' of git
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-07-29
Erik Lindahl
Impro
v
ed chain
s
ep
a
ration detection
f
or pdb2gmx, and
.
.
.
commit
|
commitdiff
|
tree
2010-07-27
E
rik Lindahl
Mer
g
e branch '
m
aster' of gi
t
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-07-27
Erik Lindahl
Added missing
do
u
ble
pre
c
.
S
SE2 head
e
r file
commit
|
commitdiff
|
tree
2010-07-27
Erik Lindahl
Temporarily disabled a new pdb2gm
x
o
ption
commit
|
commitdiff
|
tree
2010-07-27
Er
i
k Lindahl
Modified PDB io code
t
o merely store
t
he chain _ide
n
tifier_
.
.
.
commit
|
commitdiff
|
tree
2010-07-26
Erik
Linda
h
l
Add
e
d lots
o
f m
i
s
sing
cm
a
kedefines to config
.
h
.
c
makein
commit
|
commitdiff
|
tree
2010-07-26
Erik Li
n
da
h
l
Added
lots
o
f header cmakedef
i
nes to
conf
i
g
.
h
.
c
m
a
kein
.
.
.
commit
|
commitdiff
|
tree
2010-07-26
Erik Lindahl
Merge
branch '
m
a
s
ter' of
g
i
t
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-26
Er
i
k Lindahl
Added
NME to the l
i
st of amino
a
cid names
commit
|
commitdiff
|
tree
2010-07-26
Erik Lindahl
pdb2gmx
now appli
e
s
termini t
o
the first/last
r
esidue
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-26
Eri
k
L
i
ndahl
Added gbsa
.
itp
t
o
Mak
e
file
.
am in a
l
l
a
mber for
c
e
fie
l
d
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-26
E
rik Lindahl
Changed to non-prefi
x
ed
d
e
fault R
N
A r
e
sid
u
e names
in
.
.
.
commit
|
commitdiff
|
tree
2010-07-26
E
rik Lindah
l
Merge bra
n
ch 'master' of
g
it
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-07-26
Erik Lind
a
hl
Ch
a
n
g
ed to non-prefixed default
R
NA residue name
s
in
.
.
.
commit
|
commitdiff
|
tree
2010-07-26
E
r
i
k
Lindahl
M
erge branc
h
'master' of g
i
t
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-26
Erik Lindahl
Ad
d
ed
f
iles in preparation of double-precision AllvsAll
.
.
.
commit
|
commitdiff
|
tree
2010-07-26
Erik L
i
ndahl
Added gbsa parameters to Amber fo
r
ce f
i
eld
s
commit
|
commitdiff
|
tree
2010-07-25
Erik Lindahl
Resol
v
ed merge conflict
commit
|
commitdiff
|
tree
2010-07-25
Erik Lindahl
Fixed bug for small s
y
stems in all-
v
s
-all
k
ernels,
.
.
.
commit
|
commitdiff
|
tree
2010-07-25
Erik Li
n
dahl
Added DNA/RNA resid
u
e translation
tables for char
m
m27
commit
|
commitdiff
|
tree
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