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Removal of stale Fortran/Power6 kernels
2012-11-09
Eri
k
Lindahl
R
emoval of s
t
ale Fortran/Power6
kernels
commit
|
commitdiff
|
tree
2012-11-09
Erik
L
indahl
Remov
a
l
of st
a
le
Fortran kernels
commit
|
commitdiff
|
tree
2012-11-08
Erik Li
n
dahl
Fixed
bug in the new switch-modified inter
a
ctions in
.
.
.
commit
|
commitdiff
|
tree
2012-11-08
Erik
L
indahl
Allow rcoul
o
mb
=
rlistlong for PME w
i
th nst
c
alc
l
r=
1
commit
|
commitdiff
|
tree
2012-06-21
Erik L
i
ndahl
Fixed
g
cc inlin
e
ass
e
mbl
y
issue
w
ith
P
IC and older
.
.
.
commit
|
commitdiff
|
tree
2012-06-16
Erik Li
n
d
ahl
New CPU detection
&
AVX/SSE code, remove
d
raw assembly
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
E
rik Linda
h
l
Introd
u
ced d
i
f
f
erent op
t
io
n
s
for
p
d
b2
g
mx termini introductio
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Erik Lindahl
Fixed i
n
correction AmberGS fo
r
ce field
(
redmin
e
#728)
commit
|
commitdiff
|
tree
2011-05-05
E
r
ik Lind
a
hl
Merge branch 're
l
e
ase-
4
-5-pa
t
ches' of git
.
g
r
omacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2011-05-05
E
ri
k
L
i
ndahl
Update
d
oc
t
o clarify that A
m
ber nucl
e
ic params are
.
.
.
commit
|
commitdiff
|
tree
2011-01-30
Er
i
k Linda
h
l
Impro
v
ed PBC h
a
ndling for large m
o
l
e
c
ules
dur
i
n
g
clu
s
t
e
r PBC
commit
|
commitdiff
|
tree
2011-01-30
Erik Lindahl
Fixed the pbc cl
u
ster option of trjconv by
s
witching
.
.
.
commit
|
commitdiff
|
tree
2010-10-09
E
r
ik Lindahl
Merge b
r
anch 'release
-
4-
5
-
patches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-09
E
r
ik Lindahl
Fix
e
d unin
i
tialized varia
b
le warning
i
n
grompp
.
c
commit
|
commitdiff
|
tree
2010-09-01
Er
i
k Linda
h
l
Removed lots of
unne
c
essary messages to stdout
f
rom
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
E
ri
k
Linda
h
l
Added Gerrit to
t
h
e
list of authors
.
Sorry f
o
r forget
t
i
ng
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Eri
k
L
indahl
Made the options progr
a
m for the
l
at
e
x manual compile
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Er
i
k Li
n
d
ahl
Fixed
t
ypo in src/contri
b
/Makefile
.
am
commit
|
commitdiff
|
tree
2010-08-31
Er
i
k Lindahl
Fixed in
c
orrect ca
l
l
to
g
mx_finalize() in
gmx_pme_error
(
)
commit
|
commitdiff
|
tree
2010-08-31
Erik Lin
d
a
h
l
Added final ne
w
line to avoid compiler warning in sfactor
.
h
commit
|
commitdiff
|
tree
2010-08-31
E
r
ik Lind
a
hl
M
erge br
a
nch 'releas
e
-4-5-pa
t
c
hes' o
f
git
.
gromacs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik Linda
h
l
Adde
d
C
p
ack support
commit
|
commitdiff
|
tree
2010-08-31
Er
i
k Lin
d
ah
l
Added label writing capability to editconf when used
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
E
r
ik L
i
n
dahl
Adde
d
che
c
k for <2 fram
e
s when autocorrelation is requested
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik
Linda
h
l
Moved
b
ugg
y
and un
s
upport
e
d
g_sdf to contrib di
r
e
c
tory
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Erik
Lind
a
hl
Imp
r
oved hand
l
ing of include paths in gm
x
c
p
p from Te
e
mu
commit
|
commitdiff
|
tree
2010-08-27
Erik Li
n
dahl
Added lon
g
e
r
li
s
t
of
authors
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Eri
k
Lindahl
Merge
branch 'release
-
4-5-patch
e
s
' of git
.
gromacs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
A
dded check for SSE2 support to
u
se gene
r
alized born
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
E
rik Lin
d
ahl
Added t
r
jconv
check for topology pre
s
cence, see bu
g
zilla 526
commit
|
commitdiff
|
tree
2010-08-27
Eri
k
Lin
d
ahl
Me
r
ge bra
n
ch 'release
-
4-5-patch
e
s' of git
.
groma
c
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Er
i
k Lindah
l
F
i
xed
g
m
xcpp to always use unix path separators in
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Eri
k
Li
n
d
a
h
l
M
e
rge bran
c
h 'release-4-
5
-patches' of git
.
groma
c
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik Li
n
dahl
Fixed
an
o
t
h
er uninitialized variab
l
e warn
i
ng
i
n gmx_ene
r
gy
.
c
commit
|
commitdiff
|
tree
2010-08-27
E
rik Lindah
l
Add curren
t
pa
t
h (
.
/)
t
o topo
l
.
top
i
nclude when fo
r
ce
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik
L
i
ndah
l
Don
t
wri
t
e EOF warnings to stdout every ti
m
e we ch
e
ckpoint
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik Linda
h
l
M
erge branch 'release-4-5-patches' o
f
git
.
gr
o
macs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
Fixed first statemement oc
c
uring before var
i
able
de
c
laratio
n
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
E
r
ik
Lindahl
Merge branch
'release-4-5-patches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindahl
Mod
i
f
ie
d
pdb2gm
x
t
o automatically
p
ick the fo
r
ce field
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Lin
d
a
hl
Fixed pointer
typo in p
a
t
c
h from Alexey Shvetsov
commit
|
commitdiff
|
tree
2010-08-26
Er
i
k
L
ind
a
hl
Added PBC checki
n
g pat
c
h to g_clust
e
r from
A
lexey Shvetsov
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Er
i
k Lindahl
Merge branch
'
releas
e
-4-5-patche
s
' of
g
it
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Er
i
k Lin
d
ahl
M
o
d
ifie
d
pdb
2
g
m
x t
o
no
t
a
ccept extra hydrog
e
n atoms
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
E
r
ik Lin
d
a
h
l
Merge branch 'relea
s
e-4-5-patches' of g
i
t
.
gromac
s
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
E
rik Linda
h
l
true
/
f
alse input sett
i
ngs s
h
o
ul
d
be calle
d
bool ins
t
ead
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Eri
k
Li
n
dahl
Merge branch
'release-
4
-5-patches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
E
ri
k
Lindahl
Revert "Made pdb2gmx be sligh
t
l
y mo
r
e helpful when
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Eri
k
Lind
a
hl
Upd
a
t
e
d
c
o
m
pletions for 4
.
5 release
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindahl
M
ade
/
u
sr/local/grom
a
cs
d
efault i
n
stal
l
a
tio
n
p
a
th
in
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Er
i
k Lindahl
Updated html docu
m
e
ntation f
o
r rele
a
se 4
.
5
commit
|
commitdiff
|
tree
2010-08-26
E
rik Lindahl
Upda
t
ed manual
p
ag
e
s, now with correct versio
n
(4
.
5
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Eri
k
Lin
d
ahl
Fix for wa
r
nin
g
in ngmx
m
ak
e
file
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindahl
Changed version to beta4
commit
|
commitdiff
|
tree
2010-08-26
Erik Lin
d
ahl
U
p
d
a
ted scripts
to produce
4
.
5 ma
n
pag
e
s
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindahl
Updated
m
anpages
fo
r
4
.
5 re
l
ease
commit
|
commitdiff
|
tree
2010-08-26
Er
i
k Li
n
dahl
Removed use
l
ess g_
l
ogo a
n
d
g_highway pr
o
g
ra
m
s f
r
om
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindahl
g
_
kinet
i
cs
r
e
m
ove
d
fr
o
m automati
c
ally b
u
ilt prog
r
am
s
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
Erik Lindahl
Fixed
i
ncl
u
d
e
path in vmd
i
o
.
h
commit
|
commitdiff
|
tree
2010-08-25
E
r
ik Lindah
l
Forgot to actua
l
ly do
t
h
e char->int chan
g
e
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
Erik Lindah
l
Changed
b
ool to
signed int
e
ger i
n
stead
o
f u
n
signed
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
Erik Lindahl
Adde
d
missing header i
n
clude
commit
|
commitdiff
|
tree
2010-08-25
E
rik
L
indahl
Mer
g
e bran
c
h 'relea
s
e-4
-
5-patches' of g
i
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
Erik Lindahl
Made sure all so
u
r
ce files have
s
ome copyright header
.
.
.
commit
|
commitdiff
|
tree
2010-08-24
E
rik
L
i
n
dah
l
Re
-
added openmm
p
aper
commit
|
commitdiff
|
tree
2010-08-24
Erik L
i
nd
a
hl
Merge branch
'
re
l
ea
s
e-4-
5
-patches' of git
.
groma
c
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-24
E
r
ik
Lin
d
ahl
U
pd
a
t
e
d intel syntax x
8
6
-
64 asm files to also
s
upport
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Erik L
i
ndahl
Fi
x
e
d
uni
n
itialized variable error i
n
GB ke
r
nel with
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Erik Li
n
dahl
Fixed
a
n unsi
g
ned/si
g
ned i
n
t
eger c
o
m
paris
o
n
commit
|
commitdiff
|
tree
2010-08-22
Erik Lindahl
Fixed t
w
o
more i
n
stances o
f
strc
a
secmp->
g
mx
_
strcasecmp
commit
|
commitdiff
|
tree
2010-08-22
Erik
L
i
nda
h
l
Copied SSE int
r
insics ke
r
n
e
ls from x86-64 t
o
ia
3
2
commit
|
commitdiff
|
tree
2010-08-22
Erik Lindahl
Repla
c
ed all oc
c
u
r
en
c
es of str(n)ca
s
ecmp with
g
mx_str
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Erik Lindahl
Fixed stupid
m
istake where a statement was
p
l
aced befor
e
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Er
i
k Lindahl
Replaced te
s
ting o
f
git vers
i
on with testing for featur
e
s
commit
|
commitdiff
|
tree
2010-08-22
Erik
Lind
a
hl
Fixed naming p
r
oblems for double precision F
o
rtr
a
n
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
E
r
ik Lindahl
F
i
xed a typo in f
u
til
.
h
commit
|
commitdiff
|
tree
2010-08-22
E
r
i
k
Li
n
dahl
Merge bra
n
ch 'release-4-5-patches' of gi
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Erik Lind
a
hl
Cle
a
ned up all installed hea
d
ers
t
o remove strict dependen
c
e
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Erik Lindahl
Remo
v
ed some unne
c
essary #ifdefs fr
o
m string2
.
h
;
al
l
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Erik Li
n
d
ahl
Amber f
o
rce fields
now
pass v
a
lidatio
n
.
Bet
a
status
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
E
r
ik L
i
ndahl
Added F77
kernel setup
h
e
aders
commit
|
commitdiff
|
tree
2010-08-21
Erik Lindahl
Fixed synchronization counter update fo
r
f77 ke
r
nels
commit
|
commitdiff
|
tree
2010-08-21
E
r
i
k
Lind
a
hl
Fixed a
b
ug for
GB
O
BC bor
n
radius calculation
i
n
SSE2
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
Erik Lindahl
Fixed an uninitialized
va
r
iable b
u
g
commit
|
commitdiff
|
tree
2010-08-21
E
r
i
k Lindah
l
Fixed a minor b
u
g that ca
u
s
e
d F
o
r
t
ran
builds to
f
ail
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
Erik
Li
n
dahl
Dont write n
o
npolar su
r
face energy to en
e
rgy file if
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
Erik Lin
d
a
h
l
F
i
x
ed so Fortr
a
n ker
n
els work
ag
a
in
commit
|
commitdiff
|
tree
2010-08-21
Erik Lindahl
Upgr
a
d
ed to l
a
test autoconf platform dete
c
tion scripts
commit
|
commitdiff
|
tree
2010-08-21
E
rik L
i
ndahl
Fixe
d
a chain
rule
e
r
r
o
r in do
u
b
l
e
prec
.
SS
E
2 GB
f
or
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
Erik Lindah
l
M
erge bran
c
h 'release-4-
5
-patches' of
git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
Eri
k
Lindahl
D
o
uble pre
c
i
s
ion SSE2
k
ernels for General
i
zed
B
orn
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik
L
in
d
ahl
U
pdated GB SSE2 kernels, t
e
sting in progr
e
ss now
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik Lindahl
Merge bra
n
ch 'r
e
lease-4-5-patche
s
'
o
f
g
i
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Eri
k
L
i
nd
a
hl
Modifi
e
d atom orde
r
in Ambe
r
nucle
o
tid
e
improper
tors
i
ons
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik Lindahl
Modified improper torsio
n
at
o
m ord
e
r
i
n Amber
T
R
P
resi
d
u
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik Lindah
l
Merge bran
c
h 're
l
ease-4-5-patches' o
f
git
.
gromacs
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik L
i
ndahl
Fix to write GB and surface
e
nergy to separa
t
e t
e
rms
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
E
ri
k
Lindahl
M
erge
b
ranch 'release-4-5-
p
a
t
ches' of git
.
grom
a
cs
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
E
r
ik Lin
d
ahl
Enabled double precision all-vs-all kernels
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2010-08-18
Erik Li
n
dahl
Fixed si
m
ple
typo in
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ast
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ommit
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