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fix OpenMP detection on Mac OS broken by a6fee0b
2013-01-18
Szilárd Páll
fix OpenMP detection on Mac
O
S
b
roken by a6fee0b
commit
|
commitdiff
|
tree
2013-01-17
Mark Abraham
Merge "Remove u
n
neces
s
a
r
y ICC flags affecting performance
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Mark
Abraha
m
Merge
"
improved CUDA kernel perfo
r
mance by
p
re-loading
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
C
hristop
h
Junghans
Merge "
A
dded note a
b
out
make_edi and flooding in ED
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Christoph Ju
n
ghans
Me
r
ge "use the compiler version
p
rovided by CM
a
ke
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
R
o
land Schulz
Merge "M
e
rge b
r
a
nch 'release
-
4-5-patches'
i
nto
re
l
e
a
se
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Szilárd Pál
l
Mer
g
e c
h
anges I930b316c,Iea4283e0,I103648f8 into
r
ele
a
se-4-6
commit
|
commitdiff
|
tree
2013-01-17
Ma
r
k
Abraham
BlueGene/Q installation n
o
t
es
commit
|
commitdiff
|
tree
2013-01-17
Christoph J
u
ngha
n
s
M
er
g
e
"
not
e
the reason fo
r
auto-d
i
sabling GPU
s
u
pport
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Mar
k
Abraham
Merge "Added mdp option '
c
alc-lam
b
d
a-
n
eighbors'
.
" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Rola
n
d
Schu
l
z
Merge "clarify wo
r
di
n
g of GPU dr
i
ver-related n
o
tes
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Ma
r
k Abraham
F
ix
trjco
n
v
-sub with
.
t
rr files
commit
|
commitdiff
|
tree
2013-01-17
Berk Hess
fixed SD+BD
integra
t
ion slowing down
w
i
t
h
OpenMP threa
d
s
commit
|
commitdiff
|
tree
2013-01-17
R
o
l
and Schulz
R
u
n regressi
o
ntest
s
from build
commit
|
commitdiff
|
tree
2013-01-17
Sand
e
r Pronk
Added
m
dp op
t
ion
'calc-lambda-ne
i
ghbors'
.
commit
|
commitdiff
|
tree
2013-01-17
Mark Abraham
Finally move OpenMM t
o
cont
r
ib
commit
|
commitdiff
|
tree
2013-01-17
Roland Schulz
Fix confusin
g
gmx_header_config
.
h include
commit
|
commitdiff
|
tree
2013-01-17
Szi
l
ard Pall
don't
u
se polling with ne
w
driver
commit
|
commitdiff
|
tree
2013-01-17
Chr
i
stoph Junghans
clean up fortran name
mangli
n
g
commit
|
commitdiff
|
tree
2013-01-17
Berk Hess
fixed nbnxn
h
ybrid
m
o
de
w
ith Op
e
n
MP
commit
|
commitdiff
|
tree
2013-01-17
Berk Hess
mad
e
PME load
balancin
g
+
DD DLB m
o
re eff
i
c
i
ent
commit
|
commitdiff
|
tree
2013-01-16
Christoph Junghans
Remove de
b
ug s
t
atment
commit
|
commitdiff
|
tree
2013-01-15
Ma
r
k
Abraham
Merge "Hid nbnx
n
ker
n
el name
s
behin
d
a loo
k
up function
.
.
.
commit
|
commitdiff
|
tree
2013-01-15
Christoph Junghans
Merge
"
A
dde
d
f
a
tal error fo
r
constr
a
ints +
L
-
BFGS minimizer
.
.
.
commit
|
commitdiff
|
tree
2013-01-15
Christoph Jungha
n
s
Merge "di
s
able OpenMP
w
ith all OS X g
c
c 4
.
2-based compiler
s
.
.
.
commit
|
commitdiff
|
tree
2013-01-15
Sander P
r
onk
Merge "Cont
i
n
u
ation
of
d
oc
u
ment
a
tio
n
for expan
d
ed
ens
e
mb
l
e
.
.
.
commit
|
commitdiff
|
tree
2013-01-15
Mar
k
Abraham
Vel
o
city-verlet in
t
egrators an
d
v-resca
l
e are
b
r
oken
commit
|
commitdiff
|
tree
2013-01-14
Carsten Kutzner
E
s
sential
dynamics output file now
i
n
.
xvg
f
orma
t
commit
|
commitdiff
|
tree
2013-01-14
Dav
i
d
van de
r
Spoel
Merge
"
Fix
i
n
g trjconv -
s
u
b
" into rele
a
se-
4
-5-pa
t
ches
commit
|
commitdiff
|
tree
2013-01-14
D
avid van der Spo
e
l
Merge "Noting that and why g
m
xdu
m
p -s -sys is broken
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Rolan
d
Schulz
Merge "Fi
x
es for md-
v
v and rerun" in
t
o
r
elease-4-6
commit
|
commitdiff
|
tree
2013-01-13
Roland
S
chulz
Merg
e
"fix
e
d re
s
e
t
ting states with parallel Ve
r
let
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Roland Schulz
Proper fix f
o
r copyrite cuda dependence
commit
|
commitdiff
|
tree
2013-01-13
Mich
a
el Shirt
s
F
ixes for
md-v
v
and rer
u
n
commit
|
commitdiff
|
tree
2013-01-13
B
erk Hess
fi
x
ed resetti
n
g states with
p
ar
a
l
l
el
Verlet sch
e
me
commit
|
commitdiff
|
tree
2013-01-13
Christoph Jungh
a
ns
Merge "Remove u
n
u
s
ed bfunc
.
h
.
" into
r
elease-4-6
commit
|
commitdiff
|
tree
2013-01-13
C
hristoph
J
u
ngh
a
n
s
M
erg
e
"Clarifi
e
d
so
m
e comments & warn
i
n
gs abou
t
thread
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Christoph Jungh
a
ns
M
e
r
ge
"Manage Blue
G
ene/Q co
n
figuration"
i
nto release-4-6
commit
|
commitdiff
|
tree
2013-01-13
Christop
h
Junghans
Merge "Re-organize BlueGene toolchain fi
l
e
s
" in
t
o release-4-6
commit
|
commitdiff
|
tree
2013-01-13
Christop
h
Junghans
Merge "Change
d
d
efaul
t
s for buil
d
ing shared
l
ib
r
a
ries
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Mark Abraham
Cl
a
rified some co
m
men
t
s &
w
a
rnings a
b
out thread p
i
nni
n
g
commit
|
commitdiff
|
tree
2013-01-13
Roland Schulz
Merge
"
pr
e
p
a
r
ed the
n
b
nxn code
f
or
n
o
n
-x86 SI
M
D"
i
n
to
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Mark Abraham
Merge
"
Added basic C
P
U topo
l
ogy
i
nfor
m
at
i
on t
o
c
p
u
id
.
.
.
commit
|
commitdiff
|
tree
2013-01-12
Ber
k
H
ess
prepared the nbnxn code fo
r
no
n
-x86 SI
M
D
commit
|
commitdiff
|
tree
2013-01-12
Christoph Ju
n
gha
n
s
Merge "Added mi
s
s
i
n
g expor
t
" int
o
re
l
ease-4-
6
commit
|
commitdiff
|
tree
2013-01-11
Eri
k
Li
n
dahl
Merge "made SHAKE w
o
rk ag
a
in with particle
d
ec
o
mpostion
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Roland Schulz
Merge "t
i
me th
e
GPU
f
orc
e
clearing asy
n
c launch overhea
d
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Christoph Junghans
Merge "console a
n
d
l
og output im
p
rovements
"
into release-4-6
commit
|
commitdiff
|
tree
2013-01-11
Christop
h
J
u
nghans
Merge "Fi
x
CUDA be
i
ng
q
uiet and m
a
r
k a
l
l CUD
A
_* as
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Erik Lindahl
Added basic CPU top
o
logy i
n
form
a
tion to cpuid c
o
d
e
commit
|
commitdiff
|
tree
2013-01-11
Erik Lin
d
ahl
Merge "fixed
n
bnxn n
o
LJ
comb
.
ru
l
e AVX2
5
6 PME kernel
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Roland Schulz
Me
r
ge "Hand
l
e com
p
i
l
er
flags mo
r
e flexibly" into
r
elease-4-6
commit
|
commitdiff
|
tree
2013-01-11
Chri
s
t
oph
J
unghans
M
erge "Remove
incorre
c
t asse
r
t added
b
y 05f9a74
0
" i
n
to
.
.
.
commit
|
commitdiff
|
tree
2013-01-10
Berk Hess
f
i
x
e
d nbnxn no LJ comb
.
rule AV
X
256 PME kernel
commit
|
commitdiff
|
tree
2013-01-10
Erik Lindahl
Fi
x
ed flo
p
-accou
n
t
i
ng for p
e
riodic improper dihedrals
commit
|
commitdiff
|
tree
2013-01-10
Mark Ab
r
aham
Merge "
R
evert
default rl
i
s
t
/r
v
dw/rcoulo
m
b to
v
al
i
d
.
.
.
commit
|
commitdiff
|
tree
2013-01-10
Mark Abraham
M
e
rge "fixed bug with Verlet
+
DD + bonded atom com
m
unicatio
.
.
.
commit
|
commitdiff
|
tree
2013-01-10
Roland Schul
z
Handle compile
r
flags
m
ore fl
e
x
ibly
commit
|
commitdiff
|
tree
2013-01-10
Erik Lin
d
ahl
Disallow the us
e
of Clang to compile
A
V
X_12
8
_FMA
commit
|
commitdiff
|
tree
2013-01-10
R
o
la
n
d Sch
u
lz
Merge "Move
Win
d
ows sha
r
e
d
/static o
p
tions
t
o
l
ater
.
.
.
commit
|
commitdiff
|
tree
2013-01-10
R
o
land Schulz
Merg
e
"Remo
v
e
workaround" into release-
4
-6
commit
|
commitdiff
|
tree
2013-01-10
Rol
a
nd Schulz
Move Wind
o
ws shared/static options to
later
p
oint
commit
|
commitdiff
|
tree
2013-01-10
Roland Sch
u
lz
Remove workaround
commit
|
commitdiff
|
tree
2013-01-10
E
r
i
k
Lindahl
Remo
v
e
br
o
ken
g
_dih tool
commit
|
commitdiff
|
tree
2013-01-10
Mark Abraham
M
e
rg
e
"Fixes
SSE/AVX compi
l
ation unde
r
W
i
ndows" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-09
Erik Linda
h
l
Merge "Corrected gmxcheck o
u
tput fo
r
Gromos96 bonds
.
.
.
commit
|
commitdiff
|
tree
2013-01-09
Rolan
d
Schulz
Merge "Added work-aro
u
nd for
gcc bu
g
in AV
X
in
t
rinsincs
.
.
.
commit
|
commitdiff
|
tree
2013-01-09
R
oland
Schu
l
z
Mer
g
e
"Add check
t
o
r
em
o
v
e zero Cha
r
mm
d
ihedrals" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-09
Roland Schul
z
M
er
g
e "[t
o
o
l
s] g_sa
n
s - add traje
c
tor
y
a
v
ereg
i
ng" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-08
E
r
ik Lindahl
Add c
h
eck to
r
emove z
e
ro Charmm
d
ihedrals
commit
|
commitdiff
|
tree
2013-01-08
Erik Lindah
l
D
o
not always add
-
ms
s
e2 to releas
e
flags
f
or icc
commit
|
commitdiff
|
tree
2013-01-08
Rola
n
d Schulz
Merge "Reduce
use of mono
l
it
h
ic sets of comp
i
ler flags
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Roland Schul
z
Merge "
f
ixed nbnxn
A
VX-256
E
wald table pointer align
m
ent
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Mark Abraham
Re
d
uce use of
monolithic set
s
of
compiler flags
commit
|
commitdiff
|
tree
2013-01-07
Rolan
d
Schulz
Merge "
c
make: rem
o
ve double-negat
i
v
e quotes l
o
g
ic"
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
R
o
l
and
S
chulz
Merg
e
"P
r
in
t
out atom num
b
er
s
i
n
g_rmsf
"
i
n
to release
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Berk Hess
fi
x
ed nbnxn AVX-256 Ewald table pointer
alignment
commit
|
commitdiff
|
tree
2013-01-07
Roland S
c
hul
z
Merge "Ignore bool cast
warning for
MSV
C
a
nd C++"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
David v
a
n der Spoel
Merge "R
e
moved reference to nonexistent
f
il
e
in g_he
l
i
x
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Rola
n
d
S
chulz
Merge "i
m
pr
o
v
e
d
reporting of failed af
f
inity se
t
ting
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
R
o
la
n
d
Schulz
Merge "F
i
xed format error in onli
n
e manual
.
" into release-4-6
commit
|
commitdiff
|
tree
2013-01-07
Roland Sc
h
ulz
Merge
"
F
i
xe
d
a bug
tha
t
w
i
th multiple
exch
a
nges" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Roland Schulz
Merge
"
Es
s
ential
dyn
a
mics: f
i
xed res
t
arts when ED
gr
o
up
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Roland Sch
u
lz
Merge "minor spe
e
d-up
a
n
d
code clean-
u
p
i
n nbnxn ker
n
els
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Christo
p
h
J
u
n
gh
a
ns
Merge "Make gmx_cp
u
id
.
h se
l
f-standing
.
" into
release-4-6
commit
|
commitdiff
|
tree
2013-01-04
Teemu
M
urtola
Mer
g
e "
M
inor fixes t
o
g_angle help descr
i
ption
.
" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-04
M
ark Abrah
a
m
Set CMake module search path at
a bet
t
er time
commit
|
commitdiff
|
tree
2013-01-04
Tee
m
u Murtola
Merge "add
a
n
optio
n
t
o
not build th
e
template" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-04
Te
e
mu
M
urtol
a
M
erge "Add m
i
ssing defi
n
es
to
PKG_C
F
LAGS
"
in
t
o rel
e
ase-4-6
commit
|
commitdiff
|
tree
2013-01-04
Teemu Mu
r
tola
Merge "Fixed err
o
r mes
s
age for
z
wi
t
terion residues
.
.
.
commit
|
commitdiff
|
tree
2013-01-03
Chri
s
t
o
ph
J
u
ngh
a
ns
a
d
d an option to n
o
t build the templat
e
commit
|
commitdiff
|
tree
2013-01-03
Christo
p
h J
u
ngha
n
s
Add missing defin
e
s
t
o P
K
G_CFLAGS
commit
|
commitdiff
|
tree
2013-01-03
Roland Schulz
Merge
"Fixed GMX
R
C so we a
r
e
not polluting stan
d
ard
.
.
.
commit
|
commitdiff
|
tree
2013-01-03
Christoph Junghans
Me
r
ge "
R
emove non-f
u
ncti
o
nal PowerPC invsq
r
t
.
"
i
n
t
o
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
Er
i
k
L
ind
a
h
l
Merge "Thread-MPI fixes f
o
r i386 ll
v
m
& simp
l
ification
.
.
.
commit
|
commitdiff
|
tree
2012-12-22
Ale
x
ey Shvet
s
ov
[tools] g_sans - add
trajec
t
ory avereging
commit
|
commitdiff
|
tree
2012-12-22
Mark Abraham
New beta release:
4
.
6
-
b
e
ta3
commit
|
commitdiff
|
tree
2012-12-22
Chri
s
toph Junghans
c
m
ake: m
a
rk FFT
W
_HAVE_{SIMD,AVX} as advanced
commit
|
commitdiff
|
tree
2012-12-22
Roland Schulz
Add missing visibility
export
s
commit
|
commitdiff
|
tree
2012-12-21
Christoph Ju
n
ghans
Merge "
R
emove n
o
n-functional compil
e
r overr
i
de for
.
.
.
commit
|
commitdiff
|
tree
next