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improved PME load balancing reporting
2013-02-15
Berk Hess
impr
o
ved PME
load bala
n
cing rep
o
rt
i
n
g
commit
|
commitdiff
|
tree
2013-02-15
Mark Abraham
Merg
e
"Fix and add
V
erlet k
e
rnel error messages" into
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
Sander Pro
n
k
Merge "Fix
code
b
ug with
t
hre
a
d-MPI on P
o
werPC with
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
R
o
l
a
n
d
S
c
hulz
Mer
g
e "Fi
x
ed the MPI
r
ecognition string in g_tu
n
e_
p
me
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
Roland Sc
h
ulz
Merge "i
m
prove setup
o
f mul
t
iple tf tables" into release-4
-
6
commit
|
commitdiff
|
tree
2013-02-13
Roland Schulz
Merg
e
"Updated FindGSL
.
cma
k
e to vers
i
on writte
n
by
.
.
.
commit
|
commitdiff
|
tree
2013-02-12
Mark
Abraham
Merge "
P
ME-on
l
y counters are n
o
w reset with -m
a
xh
.
.
.
commit
|
commitdiff
|
tree
2013-02-12
Ch
r
ist
o
p
h
Junghans
Up
d
ated FindGSL
.
cmake
to v
e
rsion writ
t
en by m
e
.
commit
|
commitdiff
|
tree
2013-02-12
Mark Abraham
Me
r
g
e
"fixed bug
with sd integrator and
O
pe
n
M
P threading
.
.
.
commit
|
commitdiff
|
tree
2013-02-12
Mark Ab
r
aha
m
Merge "
F
ix CUDA_HOST_
C
OMPIL
E
R fl
a
g
n
a
me" int
o
re
l
ease-
4
-6
commit
|
commitdiff
|
tree
2013-02-09
Rolan
d
Schulz
Me
r
ge
"Typo f
i
x" i
n
to
r
elease-4-6
commit
|
commitdiff
|
tree
2013-02-08
Ma
r
k Abraham
M
e
rge "adde
d
bac
k
cuda
.
h
i
n
cludes to fi
x
missing CUDA
_
VER
S
I
O
.
.
.
commit
|
commitdiff
|
tree
2013-02-08
Mark Ab
r
aha
m
Merge "Fixed flop
c
o
u
nting fo
r
generic cg/adress ker
n
els
.
.
.
commit
|
commitdiff
|
tree
2013-02-08
Mark A
b
r
a
ham
M
e
rg
e
"c
m
ake:
fix
e
d typo in template CMakeLists
.
txt
.
.
.
commit
|
commitdiff
|
tree
2013-02-05
Christoph J
u
nghans
Merge "Documen
t
e
d
what GM
X
_CPU_A
C
CELERA
T
IO
N
really
.
.
.
commit
|
commitdiff
|
tree
2013-02-05
Mark Ab
r
aha
m
Merge
"
i
mprove
d
load balancing
o
n the GPU" into
r
elease-4-6
commit
|
commitdiff
|
tree
2013-02-01
B
e
rk Hess
PME-
o
nl
y
c
oun
t
ers are now reset with
-
ma
x
h -reseth
w
ay
commit
|
commitdiff
|
tree
2013-01-25
Christoph J
u
n
g
hans
Merge "Mov
e
d a
few comments
b
ack into pos
i
ti
o
n" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-22
Mark Abraham
M
erge "Illegal
a
c
c
eleration def
a
ulted to QP
X
" int
o
.
.
.
commit
|
commitdiff
|
tree
2013-01-22
Mark Abra
h
am
M
e
r
g
e
"
R
e
-licen
c
ed
FindG
R
O
MACS
.
cmake (wa
s
writ
t
e
n
by
.
.
.
commit
|
commitdiff
|
tree
2013-01-22
Roland S
c
hulz
Illegal acc
e
leration d
e
f
a
u
l
ted to QP
X
commit
|
commitdiff
|
tree
2013-01-22
Ma
r
k Abraham
Me
r
ge "Fix
T
OUPPER usage" into r
e
l
e
a
s
e
-
4-6
commit
|
commitdiff
|
tree
2013-01-22
Mark
A
braham
Me
r
ge "Updat
e
d ht
m
l man
u
al to 4
.
6" i
n
to releas
e
-4-6
commit
|
commitdiff
|
tree
2013-01-22
Mark Abraham
Me
r
ge "added missing cl
e
anu
p
of som
e
nbnxn_
c
ud
a
data
.
.
.
commit
|
commitdiff
|
tree
2013-01-22
R
o
land S
c
h
ulz
Fix TOUPPER usage
commit
|
commitdiff
|
tree
2013-01-22
Roland Schulz
Updated
h
tml manual to 4
.
6
commit
|
commitdiff
|
tree
2013-01-21
Christoph
Jung
h
ans
Merg
e
"Set version info fo
r
4
.
6
.
x release seri
e
s" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-18
Ma
r
k
Ab
r
aham
Set version
info
f
o
r 4
.
6
.
x release series
commit
|
commitdiff
|
tree
2013-01-18
Mark Abraham
Ne
w
major release: 4
.
6
commit
|
commitdiff
|
tree
2013-01-18
Mic
h
a
el Shi
r
ts
Addendum for expanded ensemb
l
e op
t
i
o
n
s pl
u
s format
t
i
ng
.
.
.
commit
|
commitdiff
|
tree
2013-01-18
Roland Schulz
Fix typo
commit
|
commitdiff
|
tree
2013-01-18
Roland
Sc
h
ulz
Code beautification wi
t
h uncrustify
commit
|
commitdiff
|
tree
2013-01-18
Roland S
c
h
ulz
Add colon after macro to help
u
ncrustify
commit
|
commitdiff
|
tree
2013-01-18
B
erk Hess
thread affinity
now uses some topology info
r
mation
commit
|
commitdiff
|
tree
2013-01-18
Mark
A
braham
Fixing
c
o
py
r
i
ght i
s
s
ues an
d
c
o
de contribut
o
rs
commit
|
commitdiff
|
tree
2013-01-18
Eri
k
Lindahl
Merg
e
"remove unnecessary cm
a
ke mes
s
ages" in
t
o
r
elease-4
-
6
commit
|
commitdiff
|
tree
2013-01-18
Erik
Lindahl
Me
r
g
e "fi
x
OpenM
P
detection on M
a
c
OS
bro
k
en by a6fee0
b
.
.
.
commit
|
commitdiff
|
tree
2013-01-18
Szilárd Páll
fix OpenMP dete
c
tio
n
on Mac OS broken by a6fee
0
b
commit
|
commitdiff
|
tree
2013-01-17
Szilárd Páll
added miss
i
n
g c
l
eanup of
some nbnxn_cud
a
d
a
ta
commit
|
commitdiff
|
tree
2013-01-17
M
a
rk Abraham
Merge "Remove unne
c
e
s
sary ICC flags affec
t
ing performance
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Mar
k
Abra
h
a
m
Merge "im
p
roved CU
D
A ker
n
el performance by pre-l
o
ading
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Christoph Ju
n
ghans
Merge "Ad
d
ed note abo
u
t make_edi
a
nd
f
l
ooding i
n
ED
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Chris
t
op
h
Junghans
Merge "use
the
c
ompiler vers
i
on provi
d
ed by CMake
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
R
o
l
and Schulz
Me
r
ge "Merge branch 'rele
a
se-4-5-patches' into
re
l
ease
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Szil
á
rd Páll
M
e
rge ch
a
nge
s
I
930
b
316
c
,
I
ea4283e0,I103648f
8
into rel
e
ase-4-6
commit
|
commitdiff
|
tree
2013-01-17
M
ark Abrah
a
m
Merge "Fi
x
tr
j
conv -sub with
.
t
r
r
files" int
o
re
l
ease
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Mark Abraham
BlueGene
/
Q installation notes
commit
|
commitdiff
|
tree
2013-01-17
Christoph Junghans
M
e
rge "note the
r
eason for auto-d
i
sabl
i
n
g
GPU support
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Mark Abrah
a
m
Merge "Added mdp o
p
tion 'c
a
lc-la
m
bda-neighbors
'
.
" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Roland
Schulz
Merge
"
c
larify wording of GPU
d
river-related not
e
s
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Rolan
d
Schulz
Merge "Adde
d
check fo
r
valid wall_atomtype in
.
mdp
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Mark Ab
r
a
h
am
Fix trj
c
onv
-sub with
.
tr
r
files
commit
|
commitdiff
|
tree
2013-01-17
Berk Hess
fixed
SD+BD
integrati
o
n sl
o
w
i
ng d
o
wn with O
p
enMP threads
commit
|
commitdiff
|
tree
2013-01-17
R
o
l
and Schulz
Run re
g
ressi
o
n
test
s
from b
u
il
d
commit
|
commitdiff
|
tree
2013-01-17
Sande
r
Pronk
Adde
d
mdp option 'calc-
l
a
m
bda-neighbors'
.
commit
|
commitdiff
|
tree
2013-01-17
M
a
rk
Ab
r
aha
m
Finall
y
move Op
e
nMM to contrib
commit
|
commitdiff
|
tree
2013-01-17
Roland Sc
h
ulz
Fix co
n
fusing gmx_header_con
f
ig
.
h
include
commit
|
commitdiff
|
tree
2013-01-17
Szi
l
ar
d
Pal
l
d
o
n't use polling wit
h
new driver
commit
|
commitdiff
|
tree
2013-01-17
C
hr
i
stoph J
u
nghans
clean up fortran name
m
a
ng
l
ing
commit
|
commitdiff
|
tree
2013-01-17
Berk Hess
fixed nbnxn
h
ybrid mode wi
t
h
OpenMP
commit
|
commitdiff
|
tree
2013-01-17
Berk Hes
s
made PME load ba
l
an
c
ing + DD DLB more efficient
commit
|
commitdiff
|
tree
2013-01-16
Christoph Jun
g
hans
Remove debug s
t
atment
commit
|
commitdiff
|
tree
2013-01-15
Ma
r
k Abraham
Merg
e
"H
i
d nbnxn kerne
l
names behind
a
l
ookup
f
unction
.
.
.
commit
|
commitdiff
|
tree
2013-01-15
Chri
s
toph
Junghans
Merge
"Added
f
a
t
al e
r
ror for constraints
+ L-
B
FGS minimiz
e
r
.
.
.
commit
|
commitdiff
|
tree
2013-01-15
Chri
s
toph
Jungha
n
s
M
erge
"
disable Ope
n
M
P with all OS X
gcc 4
.
2-based co
m
p
i
lers
.
.
.
commit
|
commitdiff
|
tree
2013-01-15
Sande
r
Pronk
M
e
rg
e
"Continuation of do
c
u
mentation fo
r
exp
a
nded ensemble
.
.
.
commit
|
commitdiff
|
tree
2013-01-15
M
a
rk Abraham
Ve
l
ocity-verl
e
t inte
g
rators
a
nd
v
-rescale are
b
ro
k
e
n
commit
|
commitdiff
|
tree
2013-01-14
Carsten K
u
tzn
e
r
Essential dy
n
amics output fi
l
e now in
.
xvg
f
ormat
commit
|
commitdiff
|
tree
2013-01-14
David van der
S
p
oel
Mer
g
e "Fixing trjconv -sub" in
t
o r
e
le
a
se-4-5-pat
c
h
es
commit
|
commitdiff
|
tree
2013-01-14
David va
n
der
S
poel
Merge "Noti
n
g that and w
h
y
g
mxdump -s -sys is broke
n
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Ro
l
and S
c
hul
z
Merge "Fixes
fo
r
md-v
v
and
re
r
un"
into release-4
-
6
commit
|
commitdiff
|
tree
2013-01-13
Roland Sch
u
lz
Merge
"fixed
resetting stat
e
s with parallel V
e
rle
t
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Rol
a
nd S
c
hulz
Proper f
i
x for
c
o
pyrit
e
cuda depen
d
e
nce
commit
|
commitdiff
|
tree
2013-01-13
Michael
Shirts
F
ixes
f
or m
d
-
v
v and rerun
commit
|
commitdiff
|
tree
2013-01-13
B
e
r
k Hess
fixed resett
i
ng
s
ta
t
e
s
with parallel Verlet
sch
e
me
commit
|
commitdiff
|
tree
2013-01-13
Christoph
J
ungh
a
n
s
Mer
g
e
"Remove unused
b
func
.
h
.
"
i
nto releas
e
-4-6
commit
|
commitdiff
|
tree
2013-01-13
Christoph Jung
h
a
n
s
Merge "Clarified s
o
m
e comments & warnings about t
h
read
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
C
h
ristop
h
Junghans
Merge "Manage BlueG
e
ne/Q co
n
figuration" into release-4-6
commit
|
commitdiff
|
tree
2013-01-13
Ch
r
ist
o
ph Junghans
Merge "Re-organize
BlueGene
toolcha
i
n fil
e
s"
i
nto rel
e
ase-4-6
commit
|
commitdiff
|
tree
2013-01-13
Christ
o
ph J
u
nghan
s
Merge "Chan
g
ed
d
e
f
a
u
lts for
b
uil
d
ing shared librarie
s
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
M
ark
A
br
a
h
am
Clarified s
o
me comments & warnings about thread pinnin
g
commit
|
commitdiff
|
tree
2013-01-13
Roland Schu
l
z
M
e
r
g
e
"pr
e
pare
d
the
n
bnxn code f
o
r non-x86 SIMD"
int
o
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Ma
r
k Abraham
Merge "Added bas
i
c CPU topolo
g
y information
to cpui
d
.
.
.
commit
|
commitdiff
|
tree
2013-01-12
Berk Hes
s
prepared t
h
e
n
bn
x
n code for
no
n
-x86 SIMD
commit
|
commitdiff
|
tree
2013-01-12
C
hristo
p
h Jun
g
hans
Merge "A
d
ded missing
expor
t
"
in
t
o release-4-6
commit
|
commitdiff
|
tree
2013-01-11
Erik
L
inda
h
l
Merge "made S
H
AKE work again with
particle decompo
s
t
ion
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Roland Schu
l
z
Merge "
t
ime the
GPU force clear
i
ng
a
s
ync l
a
unch
o
verh
e
ad
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Christo
p
h
J
u
nghans
Merge "conso
l
e
and log output improvements" into release-4-6
commit
|
commitdiff
|
tree
2013-01-11
Chri
s
toph Junghan
s
Me
r
ge "Fix C
U
DA being
quiet an
d
mark all CUDA_
*
as
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Erik Lindahl
Added
basic CP
U
t
o
pology information to
cpuid code
commit
|
commitdiff
|
tree
2013-01-11
Er
i
k
Lindahl
M
erge "fixed nbnxn no LJ comb
.
r
u
l
e AVX256 P
M
E
k
ernel
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Roland Schulz
Merge "Handle compi
l
er
f
l
ags mor
e
flexibly" into release
-
4-
6
commit
|
commitdiff
|
tree
2013-01-11
Ch
r
ist
o
p
h
Jungh
a
ns
Me
r
ge
"
R
e
move incorrect assert add
e
d
b
y 05f9a740
"
into
.
.
.
commit
|
commitdiff
|
tree
2013-01-10
Berk Hess
fixed nbnxn
n
o LJ comb
.
rule AVX
2
56 PM
E
k
ernel
commit
|
commitdiff
|
tree
2013-01-10
Erik Lindahl
Fixed
flo
p
-accounting for perio
d
i
c
improper di
h
ed
r
al
s
commit
|
commitdiff
|
tree
2013-01-10
Mark Abrah
a
m
Merge
"Revert default rlist
/
rv
d
w/rcoulomb to val
i
d
.
.
.
commit
|
commitdiff
|
tree
2013-01-10
Mark Abraham
Merge "fix
e
d bu
g
with Verlet
+
D
D
+
bon
d
ed atom
c
ommu
n
icatio
.
.
.
commit
|
commitdiff
|
tree
2013-01-10
Roland Schul
z
Han
d
le compil
e
r flags
more flexibly
commit
|
commitdiff
|
tree
2013-01-10
Erik Lindahl
D
i
sal
l
ow
the
u
se of
C
l
ang to compile
AVX_1
2
8_FMA
commit
|
commitdiff
|
tree
2013-01-10
R
o
land Schulz
Merge "Move W
i
ndows
s
hared/s
t
at
i
c
o
ptions to later
.
.
.
commit
|
commitdiff
|
tree
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