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Added install guide section for BLAS/LAPACK
2013-03-11
Mar
k
Abraham
Added i
n
s
t
all g
u
ide sect
i
on
f
o
r BLAS/LAP
A
C
K
commit
|
commitdiff
|
tree
2013-03-11
Mar
k
A
b
rah
a
m
Merge "Fixe
s
lin
k
age
w
ith FFTW + MK
L
fo
r
BL
A
S/LAPACK
.
.
.
commit
|
commitdiff
|
tree
2013-03-05
Mark Abraham
New patch release 4
.
6
.
1
commit
|
commitdiff
|
tree
2013-03-05
Mark
A
br
a
ha
m
Fix
automated regression
t
es
t
ing GMXLIB value
commit
|
commitdiff
|
tree
2013-03-05
Mark Abraham
Fix
regressiontests aut
o
mate
d
download
commit
|
commitdiff
|
tree
2013-03-05
Mark Abraham
U
p
date shell
comp
l
etio
n
s
commit
|
commitdiff
|
tree
2013-03-05
Mark Abraham
U
pd
a
te
outdate
d
ad
m
i
n th
i
ngs
commit
|
commitdiff
|
tree
2013-03-05
Mark Abraham
Updat
e
d install gu
i
de
commit
|
commitdiff
|
tree
2013-03-05
Ma
r
k Abraha
m
W
a
rn if X11
w
a
s not found and the
user
wanted it
commit
|
commitdiff
|
tree
2013-02-26
M
ark Abraham
Un
c
rustified co
d
e changes since 4
.
6
commit
|
commitdiff
|
tree
2013-02-20
Mar
k
A
b
raham
Merge release-4-5-pat
c
hes into release-4-6
commit
|
commitdiff
|
tree
2013-02-18
Mark Abraham
Fi
x
CMake
n
a
m
espa
c
e
pollut
i
on
commit
|
commitdiff
|
tree
2013-02-15
Mark
Abraham
Use explicit kernel poin
t
er typecasts
commit
|
commitdiff
|
tree
2013-02-15
Mark
A
b
r
aham
Merge
"Mi
n
or fi
x
es to Verl
e
t kernels" int
o
release-4
-
6
commit
|
commitdiff
|
tree
2013-02-15
Mark Abraham
Mer
g
e "improve
d
PME load
b
alancing reporting
"
into
.
.
.
commit
|
commitdiff
|
tree
2013-02-15
M
a
rk Abraham
Me
r
ge "Re-g
e
n
erated group kernels" into release-4-6
commit
|
commitdiff
|
tree
2013-02-15
Mark Abraham
Merge "Unwin
d
s flag
d
ependencies in
g
_order
.
" int
o
.
.
.
commit
|
commitdiff
|
tree
2013-02-15
Mark Abr
a
h
am
Merg
e
"us
e
l
ega
c
y
CUDA non-bonded ker
n
els only on
Fermi
.
.
.
commit
|
commitdiff
|
tree
2013-02-15
Mark Abraham
Mer
g
e "More descriptive Verl
e
t kerne
l
macro para
m
e
ter
.
.
.
commit
|
commitdiff
|
tree
2013-02-15
Mark Abraham
Mi
n
or fixes to Verle
t
ke
r
n
e
ls
commit
|
commitdiff
|
tree
2013-02-15
Mark Abraham
M
erge "Fix and
add Verl
e
t
k
er
n
e
l
erro
r
messag
e
s" into
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
Mark Abrah
a
m
Fix code bug with thre
a
d-MPI on
Powe
r
PC with xlc
commit
|
commitdiff
|
tree
2013-02-13
Mar
k
Abraham
More desc
r
iptive
Verl
e
t kernel macro para
m
eter names
commit
|
commitdiff
|
tree
2013-02-13
M
ark
A
braham
Fix a
n
d add
V
erlet kernel
error m
e
ssages
commit
|
commitdiff
|
tree
2013-02-13
Mark
A
braham
Re-generated group ke
r
n
e
ls
commit
|
commitdiff
|
tree
2013-02-12
Mark Abraham
Merge
"
PME-
o
n
l
y counters are now
re
s
et with -maxh
.
.
.
commit
|
commitdiff
|
tree
2013-02-12
Mark Abr
a
ham
M
e
rge "fixed bug wit
h
sd integrator and OpenMP thr
e
a
d
i
ng
.
.
.
commit
|
commitdiff
|
tree
2013-02-12
M
a
r
k Ab
r
aham
Merge "Fix CUDA_HOST_COMPILER flag n
a
me" into release-4-6
commit
|
commitdiff
|
tree
2013-02-09
M
ark Abraha
m
T
y
p
o
fi
x
commit
|
commitdiff
|
tree
2013-02-08
M
a
rk Abraham
Merge "add
e
d ba
c
k c
u
da
.
h
incl
u
des to fix
m
issing
CUDA_VERS
I
O
.
.
.
commit
|
commitdiff
|
tree
2013-02-08
M
ark Abr
a
ham
Merge "Fixed flop
counting for generic cg/a
d
ress kernels
.
.
.
commit
|
commitdiff
|
tree
2013-02-08
M
a
rk A
b
raham
Merge "cmake
:
fixed typ
o
in temp
l
ate CMakeLists
.
txt
.
.
.
commit
|
commitdiff
|
tree
2013-02-05
Mark Abr
a
ham
M
e
rge "i
m
pr
o
ve
d
load
b
alanci
n
g
o
n the
G
PU" into
r
elease-4-6
commit
|
commitdiff
|
tree
2013-02-05
Mark Abraham
Documented wha
t
GMX_CPU_ACC
E
LERA
T
ION
rea
l
ly
means
commit
|
commitdiff
|
tree
2013-01-22
Ma
r
k Abraham
Merge "
I
llegal acceler
a
tion defaulted to Q
P
X" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-22
Mark Abraham
Me
r
ge
"Re-lice
n
ced FindG
R
O
M
ACS
.
cmake
(was
w
r
itten by
.
.
.
commit
|
commitdiff
|
tree
2013-01-22
Mark Abra
h
am
Me
r
ge "Fix
T
OUPPER usage" into release-4-6
commit
|
commitdiff
|
tree
2013-01-22
Mark
A
braham
Merge "Upd
a
ted
h
tml manual to 4
.
6
"
into r
e
lease-4-6
commit
|
commitdiff
|
tree
2013-01-22
Mark Abraham
Me
r
ge
"
a
dded mi
s
sing cle
a
nup of some
nbnxn_cuda dat
a
.
.
.
commit
|
commitdiff
|
tree
2013-01-18
Mark Ab
r
ah
a
m
Set version info for
4
.
6
.
x release series
commit
|
commitdiff
|
tree
2013-01-18
Mar
k
Abrah
a
m
New major release: 4
.
6
commit
|
commitdiff
|
tree
2013-01-18
Mark Abr
a
ham
Fixing cop
y
right issu
e
s an
d
code
c
ontr
i
butors
Added
Mark Abraham
, Christoph Junghans and
commit
|
commitdiff
|
tree
2013-01-17
Mark Abraham
U
pdating the shell co
m
pletion files
commit
|
commitdiff
|
tree
2013-01-17
M
ark
A
braha
m
Gromacs install gui
d
e updates
.
commit
|
commitdiff
|
tree
2013-01-17
Ma
r
k
Abraham
Merge
"
Remove un
n
ec
e
ss
a
ry I
C
C flags affecting
p
e
r
for
m
ance
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Mark Ab
r
aham
Merg
e
"impr
o
v
e
d
CUDA kernel performance b
y
p
re-l
o
ading
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Mark Abraham
M
e
rge
"
Fix trjcon
v
-sub with
.
trr
f
il
e
s"
i
nto releas
e
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
M
ark
A
b
r
aham
B
lueGene/Q installati
o
n not
e
s
commit
|
commitdiff
|
tree
2013-01-17
Mark
A
braham
Merge
branc
h
'r
e
lease-4-5-patches' into releas
e
-4-6
commit
|
commitdiff
|
tree
2013-01-17
Mark Abraha
m
Merge "Ad
d
e
d md
p
option 'calc-lambda-neighbors
'
.
" i
n
t
o
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Mark
A
braham
F
i
x
t
rjconv -
s
u
b w
i
th
.
t
r
r file
s
commit
|
commitdiff
|
tree
2013-01-17
Mark
A
b
r
a
h
am
Finally
m
ove OpenMM to contrib
commit
|
commitdiff
|
tree
2013-01-16
Mark Abraham
Q
uiet stderr o
u
tpu
t
,
parti
c
ul
a
rly fo
r
multi-simulations
commit
|
commitdiff
|
tree
2013-01-15
Mark Abraha
m
Added check
for valid wall_atomtype i
n
.
m
d
p
commit
|
commitdiff
|
tree
2013-01-15
Mark
Abraham
Merge "H
i
d nbnxn kernel n
a
m
es behind a lookup function
.
.
.
commit
|
commitdiff
|
tree
2013-01-15
Mark Abra
h
a
m
Velocity-ve
r
let integra
t
ors and v-rescale are broken
commit
|
commitdiff
|
tree
2013-01-14
Mar
k
Abraham
Added fatal error for constrain
t
s
+
L
-BFG
S
minimizer
commit
|
commitdiff
|
tree
2013-01-14
Mark Abraham
Hid nbnx
n
k
e
rnel
names behin
d
a
lookup funct
i
o
n
commit
|
commitdiff
|
tree
2013-01-13
Mark Abra
h
am
U
pdated
c
ode che
c
ks with dista
n
ce rest
r
ain
t
s
commit
|
commitdiff
|
tree
2013-01-13
Ma
r
k
A
braham
Fixing trjconv -sub
commit
|
commitdiff
|
tree
2013-01-13
Mar
k
Abra
h
am
Noti
n
g that and why gmxdump
-
s -sys is
broken
commit
|
commitdiff
|
tree
2013-01-13
M
ar
k
Ab
r
aham
Clarified
s
ome
c
o
mments & warni
n
gs
a
bout thread pinn
i
ng
commit
|
commitdiff
|
tree
2013-01-13
Mark Abraham
M
anage Blu
e
G
e
ne/Q co
n
fi
g
uration
commit
|
commitdiff
|
tree
2013-01-13
Mark Abraham
Re-organize Blu
e
Gene
toolchain files
commit
|
commitdiff
|
tree
2013-01-13
M
ark Ab
r
aham
Changed defaults fo
r
b
u
ild
i
ng shared l
i
braries
commit
|
commitdiff
|
tree
2013-01-13
Mark
Abraham
Mer
g
e "Adde
d
basic CPU to
p
o
logy information
to cpuid
.
.
.
commit
|
commitdiff
|
tree
2013-01-10
M
ark Abr
a
ham
Mer
g
e "
R
evert d
e
fault rl
i
st/
r
vdw/
r
coulomb to val
i
d
.
.
.
commit
|
commitdiff
|
tree
2013-01-10
Mark Abraham
M
e
rge "fi
x
ed
b
u
g
with Verlet + DD
+
bonded atom commu
n
icatio
.
.
.
commit
|
commitdiff
|
tree
2013-01-10
Mark Abraham
Mer
g
e
"F
i
x
es SSE/A
V
X compilation
under Windows"
into
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Mark
Abraham
Reduce
u
se of mo
n
olit
h
ic sets of c
o
mpiler fl
a
gs
commit
|
commitdiff
|
tree
2013-01-04
Mark Abra
h
a
m
S
e
t
C
Make m
o
dule search path at a better time
commit
|
commitdiff
|
tree
2012-12-22
Mark Ab
r
aham
N
ew beta
r
elea
s
e
:
4
.
6-beta3
commit
|
commitdiff
|
tree
2012-12-19
Mark Abr
a
h
am
Merge
"
R
emo
v
e the rest of the fo
r
t
ran/power6 accel
e
rat
i
on
.
.
.
commit
|
commitdiff
|
tree
2012-12-19
M
a
r
k
Abraham
Merge "Always build template program" i
n
to release-4-6
commit
|
commitdiff
|
tree
2012-12-19
Mark Abraham
Fix Refer
e
nce build type
commit
|
commitdiff
|
tree
2012-12-19
Mark A
b
ra
h
am
Removed
orphan
f
ile
commit
|
commitdiff
|
tree
2012-12-19
M
a
rk Abraham
Avoid using undef
i
ned
C
Mak
e
var
i
a
bles
commit
|
commitdiff
|
tree
2012-12-13
Mark Ab
r
aham
Fix typo
commit
|
commitdiff
|
tree
2012-12-06
Mark Abrah
a
m
New
beta rele
a
se: 4
.
6-beta2
commit
|
commitdiff
|
tree
2012-12-06
M
a
rk
A
braham
Apply LG
P
L
l
i
cense to
n
ew files
commit
|
commitdiff
|
tree
2012-12-06
Mark Abraha
m
Updates for
i
n
stall
g
u
id
e
commit
|
commitdiff
|
tree
2012-12-06
M
ark Abra
h
am
Eliminate c
o
nfusion from pk
g
config F
F
TW det
e
ction
commit
|
commitdiff
|
tree
2012-12-05
Mark A
b
raham
Merge "don't
a
u
t
o
-s
e
t nvcc host compiler wi
t
h
c
make
.
.
.
commit
|
commitdiff
|
tree
2012-12-05
Mark A
b
raham
Me
r
ge "
K
ee
p
FindCUDA quiet when it
i
s
not useful
"
into
.
.
.
commit
|
commitdiff
|
tree
2012-12-05
Ma
r
k
Abraham
Merg
e
"
R
emove T
E
ST_TMPI
_
ATOMICS_ONLY"
i
nto re
l
ease-4-6
commit
|
commitdiff
|
tree
2012-12-05
Mark Abraham
Merge "Re-ap
p
ly
-
d
ev
version name betwe
e
n beta 1 an
d
.
.
.
commit
|
commitdiff
|
tree
2012-12-05
Ma
r
k Abraham
M
erge "Fixed labelling of g_hbond plots" into
r
el
e
ase-4-6
commit
|
commitdiff
|
tree
2012-12-05
Mark
A
braham
Re-apply
-
dev ver
s
i
o
n name between bet
a
1 and beta 2
commit
|
commitdiff
|
tree
2012-12-05
M
ark Abraham
Keep FindCUDA quiet whe
n
i
t
is no
t
use
f
ul
commit
|
commitdiff
|
tree
2012-11-29
Mark Abraham
Update co
p
yr
i
g
h
t
statements and change license to LGPL
commit
|
commitdiff
|
tree
2012-11-29
Mark Abrah
a
m
Me
r
ge "I
n
itial commit
of
n
ew install guide"
int
o
release-4-6
commit
|
commitdiff
|
tree
2012-11-29
Mark Abraham
Merg
e
"Bump ver
s
ion to 4
.
6-b
e
ta1" into relea
s
e-4
-
6
commit
|
commitdiff
|
tree
2012-11-29
Mark Ab
r
aham
Init
i
a
l
c
o
m
mit of n
e
w
install guide
commit
|
commitdiff
|
tree
2012-11-29
Mark Abraham
Bump versio
n
to 4
.
6-beta1
commit
|
commitdiff
|
tree
2012-11-29
Mark Ab
r
aham
Merge
"Added
.
gitignore for kernel generation" into
.
.
.
commit
|
commitdiff
|
tree
2012-11-29
Ma
r
k Abraham
Merge "D
o
uble p
r
ecision AV
X
-
256 kernels" into
r
elease-4-6
commit
|
commitdiff
|
tree
2012-11-29
Mark Abr
a
ham
Added
.
gitignore f
o
r k
e
rnel
g
enera
t
ion
commit
|
commitdiff
|
tree
2012-11-29
Mark Abraham
Merge
"
Fixing issue with GPU
d
etection
reporting" in
t
o
.
.
.
commit
|
commitdiff
|
tree
2012-11-29
Mark Abraham
Merge "Double precision A
V
X
_
128_FMA ker
n
els" into
release-4-6
commit
|
commitdiff
|
tree
2012-11-29
Mark A
b
raham
Merge "F
i
x: pthre
a
d variabl
e
s wer
e
o
v
erwritten by gmxM
a
nageG
.
.
.
commit
|
commitdiff
|
tree
next