repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Fixed pointer typo in patch from Alexey Shvetsov
2010-08-26
Erik Lin
d
a
h
l
F
ixed pointer typo in
p
atch
f
rom Alexey Shvetsov
commit
|
commitdiff
|
tree
2010-08-26
E
r
ik Lindahl
A
d
ded PBC checking pat
c
h to g_cluster from Alexey Shvetsov
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik
L
indahl
Merge branch 'r
e
lease-4-5
-
patches' of
git
.
gromacs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Lin
d
ahl
Modified pdb2gmx to not acce
p
t
extra
h
ydro
g
en atoms
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
Erik Lindahl
F
ixed inc
l
ude pat
h
in vm
d
io
.
h
commit
|
commitdiff
|
tree
2010-08-25
Erik
L
i
n
dahl
F
o
rgot
t
o
ac
t
uall
y
d
o the char->int change
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
E
r
ik Lindahl
Changed bo
o
l
t
o signed integer instead of unsigned
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
E
r
ik L
i
n
d
a
hl
Added
m
i
s
sin
g
header i
n
clude
commit
|
commitdiff
|
tree
2010-08-25
Erik Lindahl
Merge branch 'releas
e
-4-5
-
patches' o
f
git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
Erik Lindahl
Made sure all source fi
l
es ha
v
e some copyrigh
t
header
.
.
.
commit
|
commitdiff
|
tree
2010-08-24
Erik Lindahl
R
e
-added openmm paper
commit
|
commitdiff
|
tree
2010-08-24
Erik Li
n
dahl
Merge b
r
a
n
ch 're
l
ease-4-
5
-
patches' of
git
.
gromac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-24
Erik
Li
n
dah
l
Updated intel syntax x86-
6
4 asm files t
o
also supp
o
rt
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Erik Lindahl
Fixed uninitialized variable error in GB kernel with
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Erik L
i
ndahl
Fixed an
unsigned/signed integ
e
r
comparison
commit
|
commitdiff
|
tree
2010-08-22
Erik Lindahl
Fi
x
ed two
more instance
s
of strca
s
ec
m
p->gmx_
s
trcasecmp
commit
|
commitdiff
|
tree
2010-08-22
Erik Lindahl
Copied SSE int
r
i
n
sics
k
e
rne
l
s from
x
86-64 t
o
ia32
commit
|
commitdiff
|
tree
2010-08-22
Erik
L
indahl
Replaced all occurences of
str(n)c
a
se
c
mp with gmx_st
r
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
E
r
i
k Lindah
l
Fixed stupi
d
mistake
wh
e
re a statement was pl
a
ced befo
r
e
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
E
rik Lindahl
R
e
placed testing
o
f git
version with test
i
ng f
o
r
fe
a
tures
commit
|
commitdiff
|
tree
2010-08-22
Er
i
k Lind
a
hl
Fi
x
ed
n
a
m
i
ng problems for
d
oub
l
e
p
recis
i
on Fortran
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Erik
Lindahl
Fixed
a typo in futi
l
.
h
commit
|
commitdiff
|
tree
2010-08-22
Erik Lind
a
hl
Merg
e
branc
h
're
l
ease-
4
-
5-
p
a
tches' o
f
gi
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
E
rik Lin
d
ahl
Cleaned up al
l
installed
h
e
aders to remove
strict depen
d
ence
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Erik L
i
ndah
l
Removed some unnecessary #ifdefs from string2
.
h; al
l
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Er
i
k Lind
a
hl
Amber for
c
e f
i
elds now
p
ass validation
.
Beta
s
t
atus
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
Eri
k
Linda
h
l
Added F77 ke
r
nel setup heade
r
s
commit
|
commitdiff
|
tree
2010-08-21
Eri
k
Lindahl
Fixed sync
h
ronizatio
n
c
o
unter u
p
date fo
r
f77 kern
e
l
s
commit
|
commitdiff
|
tree
2010-08-21
Erik Lin
d
ahl
Fixed a bug for GB
OBC born radius
c
a
lculation in SSE2
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
Eri
k
Lindahl
Fixed an uninitia
l
ized variable bug
commit
|
commitdiff
|
tree
2010-08-21
Erik Lin
d
a
h
l
F
i
xe
d
a m
i
nor bug
that caused Fortran builds t
o
fa
i
l
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
Erik Lindahl
Dont write nonpola
r
sur
f
ace energy to energy
f
i
l
e i
f
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
Erik L
i
nda
h
l
F
ix
e
d so Fort
r
an k
e
r
n
els work aga
i
n
commit
|
commitdiff
|
tree
2010-08-21
Erik Lin
d
ahl
Upgraded
to lat
e
st autoconf pl
a
tform detection s
c
ripts
commit
|
commitdiff
|
tree
2010-08-21
Erik Lindahl
F
i
xed a chain rule error
i
n
double prec
.
SSE2 GB f
o
r
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
Er
i
k Li
n
dahl
Merge branch 'release-4-5-
p
atches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-21
Erik Lindahl
D
oubl
e
p
r
ecision SS
E
2 kernels for
G
e
neralized Born
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik
L
indahl
Upda
t
ed GB SSE2 kerne
l
s,
testing i
n
progress n
o
w
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
E
r
ik Lindahl
Mer
g
e bran
c
h '
r
elease-4-5-patches' of git
.
groma
c
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik Lindahl
Modified atom o
r
der in
A
mbe
r
nuc
l
e
o
tide improper torsion
s
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik Lindahl
M
odif
i
ed impro
p
er torsion atom order in Amber TRP
r
esidues
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik Lindahl
Merge branch '
r
elea
s
e
-
4-
5
-
p
a
tc
h
es' of gi
t
.
gr
o
m
a
cs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik Lindahl
Fix to write
GB and surface e
n
e
rgy to se
p
a
r
a
te terms
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik Linda
h
l
Merge branch '
r
eleas
e
-4-5-patches'
of
git
.
gromacs
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Er
i
k Lindah
l
Ena
b
led dou
b
le preci
s
ion
all-vs-al
l
kernels
.
T
e
s
te
d
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Erik L
i
ndahl
Fixed simple typ
o
i
n
l
ast commit
commit
|
commitdiff
|
tree
2010-08-18
Erik L
i
nda
h
l
F
i
xed pr
e
vi
o
us nasm-segv bug for intel
-
s
y
ntax SSE in
.
.
.
commit
|
commitdiff
|
tree
2010-08-17
Erik Lindahl
Fixed 64-bi
t
bug
in SSE assembly
(
only visible
with
.
.
.
commit
|
commitdiff
|
tree
2010-08-17
Eri
k
L
indahl
W
or
k
e
d
aro
u
n
d
an internal compiler error for
M
SVC when
.
.
.
commit
|
commitdiff
|
tree
2010-08-17
E
r
ik Linda
h
l
Merge branch
'
release-4-5
-
patches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-17
Erik Lindahl
Deprecated -ins optio
n
to g_hbond
since no
b
od
y
seems
.
.
.
commit
|
commitdiff
|
tree
2010-08-17
E
r
ik
L
in
d
ahl
Copied
al
l
-vs-all change from x
8
6-64 t
o
ia32 k
e
rne
l
s too
commit
|
commitdiff
|
tree
2010-08-17
E
rik Lindahl
Mer
g
e b
r
an
c
h 'release-4-5-patc
h
es' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-17
Er
i
k Lindahl
Fixed poten
t
ial error in cou
l
om
b
energy
,
and maybe
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Erik
L
indah
l
Merge br
a
nch 'rel
e
ase-4
-
5-patc
h
e
s
' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
E
r
ik L
i
ndahl
Add
e
d doubl
e
preci
s
ion SSE2 generalized born kern
e
ls
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
E
r
i
k
L
i
ndahl
Added ia
3
2 al
l
-vs-all kern
e
ls
commit
|
commitdiff
|
tree
2010-08-12
Erik Lind
a
hl
Updated au
t
o
conf to w
o
rk with renam
e
d
SSE2 x8
6
-
6
4
asm
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Erik Lindahl
Renamed SSE2 x86-64 asm
t
e
s
t file
to be consi
s
t
ent
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
E
r
ik Lind
a
hl
Fixed typo to detect both x86_64->i3
8
6 an
d
i386-
>
x86_64
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Erik Lindahl
Me
r
ge branch 'release-4-5-patches' of git
.
gromacs
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
E
r
ik
L
indahl
Fixed a naming error introdu
c
ed y
e
sterday
i
n 32bit
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Erik Linda
h
l
F
i
xed comp
i
ler erro
r
s
fo
r
MSVC
i
nlin
e
intrinsics and
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Erik Linda
h
l
Fixed ch
e
ckpoi
n
t p
r
obl
e
m in 32
b
i
t
s
.
We should always
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Erik Lind
a
hl
Remov
e
d
e
xtr
a
TER records after chains we th
i
nk are
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Erik Lindahl
Merge bra
n
ch 'relea
s
e-4-5-patches' of gi
t
.
gr
o
macs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
E
r
ik
L
i
n
dahl
Fixed SSE kernels
i
n
d
oubl
e
precision
f
or Cmake, working
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
Erik Lin
d
ahl
M
erge
b
ranch 'r
e
lease-4-5-patches'
of git
.
g
r
o
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
Erik Lindahl
Cmake and Nasm
su
p
por
t
for wind
o
ws
commit
|
commitdiff
|
tree
2010-08-10
Er
i
k Lindahl
Move
d
four mor
e
SSE a
s
sembly f
i
le
s
to avoid
double
.
.
.
commit
|
commitdiff
|
tree
2010-08-10
E
r
ik Lindahl
M
e
rge
branc
h
'
r
elease-4-5
-
p
atch
e
s' of git
.
g
romacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-10
Eri
k
L
i
ndahl
Changes to
m
ake Cma
k
e work unde
r
windows
again
commit
|
commitdiff
|
tree
2010-08-10
Er
i
k Lin
d
ahl
Renamed
intel syntax
a
ssembly fi
l
es to av
o
i
d double
.
.
.
commit
|
commitdiff
|
tree
2010-08-10
Erik Lindahl
Adde
d
NA
S
M Cmake su
p
po
r
t
commit
|
commitdiff
|
tree
2010-08-10
Er
i
k
Lindahl
Merg
e
branch 'release-4-5-pat
c
hes' of git
.
gro
m
a
cs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-10
Eri
k
Lind
a
hl
MAYBE a fix for Berk's Hem
e
problem
.
N
ee
d
s testing
commit
|
commitdiff
|
tree
2010-08-08
Erik
L
indahl
Merge branch 'relea
s
e
-
4
-5-
p
a
t
c
he
s
' of git
.
gr
o
macs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-08
Erik
L
inda
h
l
Added NHE as
a
n Am
b
er aminoacid residue type
commit
|
commitdiff
|
tree
2010-08-08
Erik
Li
n
dahl
Copied
CK-CB-N*
-
CT Am
b
e
r improper to also l
i
st CK-
C
B
.
.
.
commit
|
commitdiff
|
tree
2010-08-06
Eri
k
Lindahl
M
erge
b
r
a
nch 'releas
e
-4-5-patches' of
git
.
gromacs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-06
Erik Lind
a
hl
F
ixed incorrect #en
d
if
-
> #e
l
s
e
t
hat caused the
C
all
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
Erik Linda
h
l
Merge b
r
anch 'release-4-5
-
patches' of git
.
gr
o
macs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
Erik Lindahl
Fi
x
ed a bug in in
d
ex gene
r
atio
n
for non-
a
dj
a
cent p
r
otein
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
Er
i
k
L
in
d
ahl
Fixed
nonexi
s
tent retu
r
n type on gmx_mm_si
n
cos
_
pd
commit
|
commitdiff
|
tree
2010-08-04
Erik Lindahl
Added
out
i
nt-
e
x
trac
t
ion macro to double precision
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
E
r
ik Lind
a
hl
Added double precision SSE2 transcend
e
ntal functions
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
Erik
L
indahl
Fixed a
c
cu
r
a
cy
issues in gmx_mm_
l
og_ps
(
), and
added
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
Erik Lindah
l
Modif
i
ed index
p
roces
s
in
g
to reinstate residue-splitting
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
Erik Lindahl
Added ion classe
s
to residuetypes
.
dat
commit
|
commitdiff
|
tree
2010-07-30
Erik L
i
nd
a
h
l
Merge branch 'maste
r
' of git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-07-30
Erik Lindahl
Re
p
laced
n
on-thread-sa
f
e
c
a
l
ls
to ctime() with our
.
.
.
commit
|
commitdiff
|
tree
2010-07-30
Erik Lindah
l
Adde
d
portable gmx_ctime_r
(
)
to enable replacemen
t
.
.
.
commit
|
commitdiff
|
tree
2010-07-30
Erik
L
indahl
M
erge bran
c
h
'
master' of git
.
g
romacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-07-30
E
r
i
k
Lindahl
Replaced localtim
e
w
i
th l
o
c
a
lti
m
e_r
(
) on unix and lo
c
altime_
.
.
.
commit
|
commitdiff
|
tree
2010-07-30
E
r
ik
L
i
n
d
ah
l
M
erg
e
branch 'maste
r
' of
g
it
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-07-30
Erik L
i
nd
a
hl
R
eplaced read
d
ir() wit
h
readdir
_
r() to avoi
d
f
u
tur
e
.
.
.
commit
|
commitdiff
|
tree
2010-07-30
Erik L
i
ndahl
Merge branch 'ma
s
ter'
of git
.
gr
o
mac
s
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-07-30
E
rik Li
n
dahl
Porte
d
x86-64 sing
l
e
precision SSE2 all-
v
s-all patch
.
.
.
commit
|
commitdiff
|
tree
2010-07-29
E
rik Lindahl
Commented out c
a
lls to double pre
c
.
SSE2
a
ll-vs-all
.
.
.
commit
|
commitdiff
|
tree
2010-07-29
Erik Lind
a
h
l
W
o
r
ked around cross
-
inclusion
p
roblem between gromp
p
.
.
.
commit
|
commitdiff
|
tree
next