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
clean up fortran name mangling
2013-01-17
Christo
p
h Jungha
n
s
c
le
a
n u
p
f
ortra
n
name mangling
commit
|
commitdiff
|
tree
2013-01-17
Ber
k
He
s
s
f
i
x
ed nbnxn h
y
br
i
d mode with OpenMP
commit
|
commitdiff
|
tree
2013-01-17
Berk Hes
s
mad
e
P
M
E lo
a
d
balancing + DD DLB mo
r
e ef
f
icient
commit
|
commitdiff
|
tree
2013-01-16
C
hris
t
oph Junghans
Remove debug statmen
t
commit
|
commitdiff
|
tree
2013-01-15
Mar
k
Ab
r
aham
Merge "H
i
d nbn
x
n
kernel names behind a loo
k
up fun
c
ti
o
n
.
.
.
commit
|
commitdiff
|
tree
2013-01-15
Christo
p
h Junghans
Merge
"
disable OpenMP
with all OS X gcc
4
.
2
-based com
p
i
l
ers
.
.
.
commit
|
commitdiff
|
tree
2013-01-15
San
d
er Pronk
Merge "Co
n
tinu
a
tion of
d
ocumentation
for expan
d
ed
e
n
sembl
e
.
.
.
commit
|
commitdiff
|
tree
2013-01-14
Carsten Kutzner
E
s
sentia
l
dynamics output
f
i
le now in
.
xvg form
a
t
commit
|
commitdiff
|
tree
2013-01-13
Rola
n
d Schulz
Merge "Fixes for md-vv
and rerun"
into r
e
l
ease-4-6
commit
|
commitdiff
|
tree
2013-01-13
Roland Schulz
Merge "f
i
xed
r
esetting states with parall
e
l
Verlet
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Roland Schul
z
Proper fix for copyrite cud
a
de
p
endence
commit
|
commitdiff
|
tree
2013-01-13
Mi
c
hael Shirts
Fi
x
es for
m
d
-vv and reru
n
commit
|
commitdiff
|
tree
2013-01-13
Berk He
s
s
fixed resetting states with paralle
l
Verlet scheme
commit
|
commitdiff
|
tree
2013-01-13
Christoph J
u
n
g
hans
Merge "Remove unused bfunc
.
h
.
"
i
nto release
-
4-6
commit
|
commitdiff
|
tree
2013-01-13
Chris
t
oph
J
unghan
s
Merge "Clari
f
ied s
o
me comm
e
nts & wa
r
nings
a
bout thread
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Chr
i
s
t
oph Junghans
Me
r
ge "Manage
B
l
ueG
e
ne/Q c
o
nfig
u
ration"
i
nto relea
s
e
-
4-6
commit
|
commitdiff
|
tree
2013-01-13
Ch
r
ist
o
ph
Jun
g
hans
Merge "Re-organ
i
ze BlueGene toolchain files"
into release-4-6
commit
|
commitdiff
|
tree
2013-01-13
Christoph Junghans
Me
r
g
e
"Chang
e
d
defaults for buildin
g
shared lib
r
aries
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
M
a
rk Abra
h
am
Clarified some comments &
w
arn
i
ngs ab
o
ut
t
hread
p
i
nning
commit
|
commitdiff
|
tree
2013-01-13
Rol
a
nd Schul
z
Me
r
ge "prepared
t
he nbn
x
n
c
o
de for n
o
n-x86 SIMD" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Mark Abraham
Merge
"Added
b
asic CPU t
o
pology information to cpuid
.
.
.
commit
|
commitdiff
|
tree
2013-01-12
Berk
H
ess
p
r
e
pared the n
b
nxn co
d
e for non-x86
SIMD
commit
|
commitdiff
|
tree
2013-01-12
Chri
s
toph Jungh
a
ns
M
er
g
e
"A
d
ded missing e
x
port" into release-4-6
commit
|
commitdiff
|
tree
2013-01-11
Er
i
k
Lindahl
Merge "
m
ade SHAKE w
o
r
k
ag
a
i
n with
pa
r
ticle dec
o
mpostion
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Rol
a
nd
S
chulz
Merge "time
t
h
e GPU for
c
e clearing async launch overhead
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Christoph Junghans
Me
r
ge "
c
onsole
a
nd l
o
g o
u
t
p
u
t
i
mprovements"
i
n
to release-4-6
commit
|
commitdiff
|
tree
2013-01-11
Christ
o
ph Jun
g
ha
n
s
Merge "F
i
x CUD
A
b
eing quie
t
and mark a
l
l CUDA_*
as
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Erik Lindahl
Added basic CPU t
o
pology informati
o
n to
cpuid code
commit
|
commitdiff
|
tree
2013-01-11
Erik
Lindahl
Merge "fixed
n
b
n
xn
n
o
LJ c
o
m
b
.
rule AVX256 PME kern
e
l
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Rol
a
nd Schu
l
z
M
e
r
g
e "Ha
n
dle
compiler flags more
flexibly" into re
l
ease-4-6
commit
|
commitdiff
|
tree
2013-01-11
Chr
i
sto
p
h
J
un
g
hans
Merge "Rem
o
v
e
incorrect ass
e
rt added
by 05f9a740" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-10
Berk He
s
s
fixed nbnxn
no
L
J
com
b
.
rule AVX2
5
6 PME
kernel
commit
|
commitdiff
|
tree
2013-01-10
E
r
ik Lindahl
Fixed flop-accounting for
p
eriodic improper dihedrals
commit
|
commitdiff
|
tree
2013-01-10
M
a
r
k Abraham
Merge
"
R
evert default rlist/rvdw/rco
u
lo
m
b to valid
.
.
.
commit
|
commitdiff
|
tree
2013-01-10
Mark
A
bra
h
am
Merge "fi
x
ed bug with Verlet +
D
D + bond
e
d
a
tom
c
ommunicatio
.
.
.
commit
|
commitdiff
|
tree
2013-01-10
Roland Schulz
Ha
n
dle compile
r
f
l
ags mo
r
e flexib
l
y
commit
|
commitdiff
|
tree
2013-01-10
E
rik Lin
d
ahl
Disallow t
h
e use of Clang t
o
compile AVX_128_
F
MA
commit
|
commitdiff
|
tree
2013-01-10
Rol
a
nd Schulz
Me
r
ge "Move Win
d
ows shared/static options to later
.
.
.
commit
|
commitdiff
|
tree
2013-01-10
Roland Schu
l
z
Merge "
R
em
o
v
e
workar
o
un
d
" into re
l
ease
-
4-6
commit
|
commitdiff
|
tree
2013-01-10
Roland
S
c
hulz
Move Windows sh
a
red/static options to later
p
o
i
n
t
commit
|
commitdiff
|
tree
2013-01-10
Rolan
d
S
c
hulz
Re
m
ove worka
r
ound
commit
|
commitdiff
|
tree
2013-01-10
Eri
k
Linda
h
l
Rem
o
ve broke
n
g
_
dih tool
commit
|
commitdiff
|
tree
2013-01-10
Mark Abraham
Merge "Fixes SSE/AVX
c
ompi
l
a
t
ion under Windo
w
s" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-09
Er
i
k L
i
ndahl
Me
r
ge
"Co
r
rected gmxcheck out
p
ut fo
r
Gromo
s
96 b
o
nds
.
.
.
commit
|
commitdiff
|
tree
2013-01-09
Ro
l
and S
c
hul
z
Merge "Added wo
r
k-around for g
c
c bug in A
V
X i
n
trinsincs
.
.
.
commit
|
commitdiff
|
tree
2013-01-09
Roland Schulz
Merge "Ad
d
check
to remove zer
o
Charmm dihedrals" int
o
.
.
.
commit
|
commitdiff
|
tree
2013-01-09
Roland Schulz
Merge "[tools] g_sans -
add
trajectory avereging" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-08
Erik Lindahl
Add chec
k
to
r
emove zero Ch
a
rmm dihedrals
commit
|
commitdiff
|
tree
2013-01-08
Erik Lindahl
Do not
a
lways add -msse2 to rel
e
ase flags
for
icc
commit
|
commitdiff
|
tree
2013-01-08
Roland Schulz
Merge "Re
d
uce use of mo
n
olithic
s
e
t
s of compiler flags
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Roland
S
chulz
Merge "fixed nbnx
n
AVX-256 Ewald table pointer a
l
ignme
n
t
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Ma
r
k Abrah
a
m
Reduce u
s
e
o
f monolith
i
c
s
e
t
s of
c
ompiler flags
commit
|
commitdiff
|
tree
2013-01-07
Roland Schul
z
Merge "
c
make: re
m
o
ve
double-n
e
g
a
tive qu
o
tes logic
"
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Roland
Sch
u
lz
Mer
g
e "Print
out atom num
b
ers in g_rmsf"
i
nto rel
e
ase
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Berk Hess
fi
x
ed nbnx
n
A
VX
-
2
5
6 E
w
ald t
a
ble pointer alignm
e
n
t
commit
|
commitdiff
|
tree
2013-01-07
Roland Sc
h
ulz
M
erge "Ignore bool cast warning
f
o
r
MSVC and C++"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
David van der S
p
oel
Merge "Remove
d
reference
to no
n
existent file
in g
_
helix
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
R
o
l
and Schul
z
Merge "
i
mproved
r
e
portin
g
of fai
l
e
d
affin
i
t
y setting
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Ro
l
a
n
d
S
c
hu
l
z
Merge "
F
ixed fo
r
mat error in on
l
i
n
e
m
a
nual
.
" into
rele
a
se-4-6
commit
|
commitdiff
|
tree
2013-01-07
Rol
a
nd
Schulz
Merge "Fixe
d
a bug that with multipl
e
exchang
e
s" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Rolan
d
Schulz
Merge "
E
ssenti
a
l dyn
a
m
i
c
s
:
fi
x
ed rest
a
rt
s
when E
D
group
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Roland
S
c
h
ulz
Merge "mino
r
speed-up
a
nd code c
l
ean-up in
n
bnxn
k
ernels
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Chris
t
oph
Jun
g
hans
Merg
e
"Ma
k
e
g
m
x_cp
u
id
.
h self-standing
.
"
into
r
e
l
ea
s
e-4-6
commit
|
commitdiff
|
tree
2013-01-04
T
e
emu Murtola
Merge "Minor
fi
x
es to
g_angle
help descri
p
t
ion
.
"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2013-01-04
Mark Abraham
S
e
t
CMake module
sear
c
h
pa
t
h
at a b
e
t
t
er time
commit
|
commitdiff
|
tree
2013-01-04
T
e
emu Murtola
Mer
g
e "add an op
t
ion to not b
u
ild
the template"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2013-01-04
Teemu Murtola
Merge "A
d
d missing defines
to PKG
_
CFLAGS"
int
o
release-4-6
commit
|
commitdiff
|
tree
2013-01-04
T
eemu Murtola
Merge
"
Fixe
d
error message
for zwitterion
r
e
sidu
e
s
.
.
.
commit
|
commitdiff
|
tree
2013-01-03
Christoph Junghans
add
an
opti
o
n
t
o
not build th
e
te
m
pl
a
te
commit
|
commitdiff
|
tree
2013-01-03
Christoph Junghans
A
dd miss
i
n
g defines to PKG_CF
L
AGS
commit
|
commitdiff
|
tree
2013-01-03
Rol
a
nd Schulz
M
e
rge "Fixed GMXRC so we are not pollu
t
ing
s
tandar
d
.
.
.
commit
|
commitdiff
|
tree
2013-01-03
C
hris
t
op
h
Junghans
Merge "Remove non
-
func
t
io
n
al PowerP
C
inv
s
qrt
.
" into
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
Erik
L
inda
h
l
Merge "Threa
d
-MPI fixes for i386
l
lvm & si
m
plificati
o
n
.
.
.
commit
|
commitdiff
|
tree
2012-12-22
A
l
exey Shvets
o
v
[tools] g_sa
n
s - add traject
o
r
y
averegin
g
commit
|
commitdiff
|
tree
2012-12-22
M
ark Abraham
Ne
w
b
e
ta releas
e
: 4
.
6-beta
3
commit
|
commitdiff
|
tree
2012-12-22
Christ
o
ph Jungh
a
n
s
c
m
ake: mark FFTW_HAVE_{
S
IMD,AVX} as ad
v
anced
commit
|
commitdiff
|
tree
2012-12-22
Ro
l
and Sc
h
u
l
z
Add missing visibility
exports
commit
|
commitdiff
|
tree
2012-12-21
Chri
s
toph Junghan
s
Merge "Remove n
o
n-fu
n
c
t
i
onal compile
r
override for
.
.
.
commit
|
commitdiff
|
tree
2012-12-21
E
r
ik Lindahl
Fixed gmx_cpui
d
not working on non-x86
commit
|
commitdiff
|
tree
2012-12-20
Erik Lind
a
hl
Merg
e
"cmake: adde
d
option to disa
b
le
q
uotes" into
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
Erik Lindah
l
Merg
e
"Sm
a
ll fix for g_
t
une_
p
me" into r
e
le
a
se
-
4-6
commit
|
commitdiff
|
tree
2012-12-20
Erik Lind
a
hl
Merge "Fix
e
s for andersen tempera
t
ure
control" in
t
o
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
Er
i
k Li
n
dahl
M
erge "Fi
x
es for expanded
e
nsemble
and HREPEX" in
t
o
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
Chr
i
s
toph Junghans
Merge "Fixed AVX2
5
6 double-prec
i
sion k
e
rnels for gcc
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
Christoph Junghans
cmake: added optio
n
t
o d
i
sable
quotes
commit
|
commitdiff
|
tree
2012-12-20
Michael S
h
irt
s
F
i
xes f
o
r ande
r
sen tempe
r
ature c
o
ntrol
commit
|
commitdiff
|
tree
2012-12-20
Michael Sh
i
rts
Fixes for expande
d
ensemble an
d
HREPEX
commit
|
commitdiff
|
tree
2012-12-19
Ma
r
k Abraham
Merge
"Re
m
ove the rest of the fortran/p
o
we
r
6 accele
r
ati
o
n
.
.
.
commit
|
commitdiff
|
tree
2012-12-19
Mar
k
Abrah
a
m
Merge
"
A
l
w
ays build
t
empl
a
t
e
program" into release-4-6
commit
|
commitdiff
|
tree
2012-12-19
Mark A
b
raham
Fix R
e
ference build ty
p
e
commit
|
commitdiff
|
tree
2012-12-19
Szil
á
rd Páll
Merge "Avoid us
i
ng und
e
fined CMake variables" into
.
.
.
commit
|
commitdiff
|
tree
2012-12-19
Szilárd Páll
Merge "Remo
v
e
d orphan
file" into release-
4
-
6
commit
|
commitdiff
|
tree
2012-12-19
Roland Sch
u
lz
M
e
r
ge "Fix licen
s
e
text pr
i
n
t
ed by prog
r
a
m
s
.
" i
n
to
.
.
.
commit
|
commitdiff
|
tree
2012-12-19
Roland Sc
h
u
l
z
M
e
r
ge changes
Idc65
2
236,If03cf569
i
nto
release-4-6
commit
|
commitdiff
|
tree
2012-12-19
R
oland Sc
h
u
l
z
Merge
"is
s
ue e
r
ro
r
if GPU
I
D
is provided
w
ith GP
U
acc
.
.
.
commit
|
commitdiff
|
tree
2012-12-18
Chri
s
toph Jungh
a
ns
Merge "Fixes redmine i
s
sue
#1071" i
n
to release
-
4-6
commit
|
commitdiff
|
tree
2012-12-17
S
z
i
lá
r
d Páll
Merge "reduce
d
P
LINCS communication with H-bond constra
i
nts
.
.
.
commit
|
commitdiff
|
tree
2012-12-11
Chris
t
oph Jun
g
ha
n
s
Merge
"
F
i
x compilat
i
on w
i
th PGI" into
release-
4
-6
commit
|
commitdiff
|
tree
2012-12-10
Chris
t
op
h
Jun
g
hans
Merge "force C++ li
n
king of the gpu_ut
i
ls" into release-4-6
commit
|
commitdiff
|
tree
2012-12-09
Roland Schulz
M
erge "fixed GPU p
a
ir-
s
e
a
r
c
h with GM
X
_CPU_ACCELERATION
.
.
.
commit
|
commitdiff
|
tree
next