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optimized generic SIMD invsqrt
2013-06-25
S
z
ilard Pall
a
d
ded CUDA compiler flags to version header
commit
|
commitdiff
|
tree
2013-05-30
Szilard
Pall
fix th
r
ead-sa
f
ety i
s
sue in
a
ffin
i
ty layout
d
e
t
ec
t
ion
commit
|
commitdiff
|
tree
2013-05-30
Szilard Pall
add worka
r
oun
d
for clan
g
on
A
M
D
wit
h
FMA
commit
|
commitdiff
|
tree
2013-05-30
Szilard Pall
f
ix threa
d
o
f
fset + stri
d
e check
commit
|
commitdiff
|
tree
2013-05-27
Szilard Pall
minor function a
r
gument cleanup
commit
|
commitdiff
|
tree
2013-04-17
Szi
l
a
rd Pall
CUD
A
P
M
E
kernels with analytical Ewald correction
commit
|
commitdiff
|
tree
2013-01-24
S
zilar
d
Pall
adde
d
back
cuda
.
h in
c
ludes t
o
fix mis
s
ing CUD
A
_VERSION
commit
|
commitdiff
|
tree
2013-01-18
Szilard P
a
l
l
remove u
n
nec
e
s
s
ar
y
cmake
m
essages
commit
|
commitdiff
|
tree
2013-01-17
S
z
il
a
rd Pall
don'
t
use polling
wi
t
h n
e
w driver
commit
|
commitdiff
|
tree
2013-01-11
S
zilard
Pall
time the GPU for
c
e clearin
g
asy
n
c launc
h
overhead
commit
|
commitdiff
|
tree
2013-01-11
S
z
il
a
r
d
Pall
conso
l
e an
d
log outpu
t
improve
m
ents
commit
|
commitdiff
|
tree
2013-01-02
Szilard Pall
improve
d
reporting of failed affinity se
t
ting
commit
|
commitdiff
|
tree
2012-12-20
S
z
ilard Pal
l
fix inc
o
rrect gmx
_
f
a
tal ar
g
ument order
commit
|
commitdiff
|
tree
2012-12-18
Szil
a
rd Pal
l
issu
e
error if
GPU ID
is prov
i
ded with GPU acc
.
off
commit
|
commitdiff
|
tree
2012-12-05
Szilard Pall
don't warn during c
o
nfiguring if no GPUs were found
commit
|
commitdiff
|
tree
2012-12-05
Szilard Pall
first step
to
w
ard moving OpenMM suppor
t
to c
o
ntrib
commit
|
commitdiff
|
tree
2012-12-05
Szilar
d
Pall
d
on
'
t auto-set
n
v
c
c
host
c
om
p
il
e
r with cmake >2
.
8
.
9
commit
|
commitdiff
|
tree
2012-11-30
Sz
i
lard
Pall
force C+
+
linking of th
e
gpu_utils
commit
|
commitdiff
|
tree
2012-11-29
Szil
a
rd Pall
mad
e
er
r
ors during
GPU d
e
tection non-fatal
commit
|
commitdiff
|
tree
2012-11-29
Szi
l
ard Pall
fix cmake re
-
running failur
e
intr
o
duce
d
by e
f
1127f
commit
|
commitdiff
|
tree
2012-11-29
Szila
r
d
P
a
ll
automa
t
ion for set
t
ing GMX_GP
U
& cmak
e
G
PU detec
t
ion
commit
|
commitdiff
|
tree
2012-11-29
Szilard P
a
ll
don't print no
n
bonded
kernel info with GM
X
_N
O
_N
O
NBONDED
commit
|
commitdiff
|
tree
2012-11-28
Szila
r
d Pa
l
l
enable GPU emulation
w
it
h
out GPU
support
commit
|
commitdiff
|
tree
2012-11-28
Sz
i
lard Pall
u
s
e tM
P
I
API for thread
a
f
f
inity setting
commit
|
commitdiff
|
tree
2012-11-23
S
zilard Pall
removed gro
u
p non-bo
n
eded call wi
t
h verlet sche
m
e
commit
|
commitdiff
|
tree
2012-11-22
Szilar
d
Pall
u
n
set MPI detection
l
efto
v
er cache variables
commit
|
commitdiff
|
tree
2012-11-19
Szilard Pall
alwa
y
s mark as advanced leftove
r
FindCUDA variables
commit
|
commitdiff
|
tree
2012-11-09
Szi
l
ard P
a
ll
only use CPU_COUNT if it's
available
commit
|
commitdiff
|
tree
2012-11-09
Szilard P
a
l
l
a
lso
p
r
e
ferentia
t
e
.
lib with
G
M
X_PR
E
FER_STATI
C
_LIBS
commit
|
commitdiff
|
tree
2012-11-07
Szilard
Pall
auto-
s
et
nvcc host c
o
m
piler
w
ith
F
indMPI detection
commit
|
commitdiff
|
tree
2012-11-07
Szilard
P
all
de
t
e
c
t externally set CPU affinity
commit
|
commitdiff
|
tree
2012-11-02
Szilard
Pall
don't ex
e
cute any
m
p
i
_inf
o
/mpiname in the path
commit
|
commitdiff
|
tree
2012-10-31
Szilard
P
all
fi
x
internal/external Ope
n
MP thre
a
d affin
i
ty clash
commit
|
commitdiff
|
tree
2012-10-22
Szilard
P
all
fi
x
CUDA no
n
-b
o
nde
d
kernel
poi
n
te
r
assignment
commit
|
commitdiff
|
tree
2012-10-02
Szilard Pall
a
d
ded Ve
r
let s
c
heme and NxN non
-
bonded functionality
commit
|
commitdiff
|
tree
2012-09-03
Szil
a
rd Pall
M
e
rge b
r
anch 're
l
ease-4-
5
-patche
s
' into
r
eleas
e
-
4
-6
commit
|
commitdiff
|
tree
2012-06-27
Szilard Pall
fixes typo gmx_omp
introduce
d
b
y
697b
c
d
c
commit
|
commitdiff
|
tree
2012-06-25
Szilard Pall
introduce gmx_o
m
p w
r
apper for the OpenMP API
commit
|
commitdiff
|
tree
2012-05-22
Szilard Pa
l
l
added explicit sqrt
f
to the float
v
e
rsion
o
f norm
commit
|
commitdiff
|
tree
2012-05-02
Szilard
Pa
l
l
re
m
oved -finli
n
e
-functi
o
n
s from the release gcc flags
commit
|
commitdiff
|
tree
2012-04-26
Szilard Pall
Correcte
d
fourier
s
pacing description
commit
|
commitdiff
|
tree
2012-04-19
S
zilard Pall
compiler flag
f
ixes
commit
|
commitdiff
|
tree
2012-04-18
S
z
ilard Pall
added missi
n
g #ifdef around #i
n
c
l
ud
e
"
t
hread_mpi
.
h
"
commit
|
commitdiff
|
tree
2012-04-15
Sz
i
lard
Pall
enabl
e
command
l
i
n
e option chek
i
ng i
n
md
r
un
commit
|
commitdiff
|
tree
2012-03-28
Szilard Pall
M
erge
b
r
anch 'rele
a
se-4-5-pat
c
hes' into release
-
4-6
commit
|
commitdiff
|
tree
2012-03-14
Szilard Pall
fi
x
e
d
a
p
pe
n
ding OpenMP
c
ompiler option
t
o
fl
a
g
l
ist
commit
|
commitdiff
|
tree
2012-02-29
Szilard
Pall
M
e
rg
e
branc
h
'release-4-5-patches' into re
l
e
a
se-4-6
commit
|
commitdiff
|
tree
2012-02-09
Szila
r
d Pa
l
l
renamed GMX_THREADS t
o
GMX_T
H
R
EAD_MPI
commit
|
commitdiff
|
tree
2012-02-02
S
z
ilard Pal
l
fix
e
d
c
onfusi
n
g nonbonded kernel pointer init
i
alizat
i
on
commit
|
commitdiff
|
tree
2012-01-17
Szilard Pall
Fixed
t
iming measurements
.
commit
|
commitdiff
|
tree
2011-04-08
Szila
r
d Pall
fixed g_tune_pme to pass co
r
rect
l
y b
o
o
lean argument
s
.
.
.
commit
|
commitdiff
|
tree
2011-02-23
Szilar
d
Pall
added
c
make warning when t
h
e cache g
e
nerated o
n
another
.
.
.
commit
|
commitdiff
|
tree
2011-02-11
Szilard Pall
fixed buggy
de
t
ection o
f
hostn
a
me and tim
e
of build
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
Szilard Pall
Merge branch
'release-4-5-patches
'
of git
.
g
romacs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
Szilard Pall
Merge bran
c
h 're
l
ease-4-5-patches' of git
.
gro
m
a
cs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-11-03
Szil
a
rd Pall
now it's possi
b
le to run bi
n
aries i
n
the build tree
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
S
zilard
P
all
M
erge b
r
anch 'r
e
le
a
s
e
-4-5-patches
'
o
f
git
.
gromac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szil
a
rd Pall
enabled GMX_PREFER_STATIC_LIBS CM
a
ke option for
C
Y
GWI
N
commit
|
commitdiff
|
tree
2010-10-29
S
zilard Pall
fixed the defa
u
lt for Op
e
nMM
p
l
ugin dir location
(b
u
g
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szila
r
d
P
all
fixed make
i
nstall-mdrun issue (
b
ug
#605
)
commit
|
commitdiff
|
tree
2010-10-29
Szilar
d
Pa
l
l
(
r
e)add
e
d
"
-dev" suffix for the
CMake hardcoded
v
ersion
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szila
r
d
Pall
added CMake op
t
ion GMX_PREFER_STAT
I
C_LIBS (also f
i
xes
.
.
.
commit
|
commitdiff
|
tree
2010-10-06
Szilard Pall
fixed s
y
n
t
ax error from commit
b
d
5
b2724
commit
|
commitdiff
|
tree
2010-10-05
Szilard Pall
improved option compatibil
i
t
y checking w
i
th OpenM
M
commit
|
commitdiff
|
tree
2010-10-01
Sz
i
l
a
r
d
Pall
make install-
m
d
r
un now installes shared libs (fix f
o
r
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Szilard
Pall
Fi
n
dFFT?[F] scripts can use a path provide
d
in FF
T
Wx
.
.
.
commit
|
commitdiff
|
tree
2010-09-08
Szilard P
a
ll
Fixed binary/lib
s
u
ffixing inco
n
s
istencies (bug 539)
commit
|
commitdiff
|
tree
2010-09-07
Szilard Pall
fixed warnings caused
b
y
s
ome uninitial
i
zed variables
commit
|
commitdiff
|
tree
2010-09-06
Szila
r
d Pall
Mark advanced variables/options
t
hat
are not relevant
.
.
.
commit
|
commitdiff
|
tree
2010-09-06
Szilard Pall
M
a
rk advanced GMX_BI
N
ARY_S
U
FFIX and GM
X
_LIBS_SUFFIX
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
Sz
i
lard
P
all
U
pdate
d
l
ist of s
u
p
port
e
d GPUs
commit
|
commitdiff
|
tree
2010-08-31
Szilard Pall
Merge branch
'
release-4-5-patches' o
f
git:
/
/git
.
g
ro
m
acs
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Szilard Pall
I
m
proved opt
i
on d
i
sabling on switching to Ope
n
MM bui
l
d
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Szilard
P
all
fixed/
i
mpro
v
e
d
c
m
a
ke FFTW3 detec
t
i
on
commit
|
commitdiff
|
tree
2010-08-03
Sz
i
lard Pa
l
l
mi
n
o
r addition to prev
i
u
s
gcc
4
.
1
.
x disabling co
m
mit
commit
|
commitdiff
|
tree
2010-08-03
Szilard Pa
l
l
Removed
g
cc 4
.
1
.
x check
as bug 431 tu
r
ned out
t
o be
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Szilard Pall
additional
fix to c
o
mmit c5d62
a
f07d
0
1b8, now
l
ibm
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Szilard
Pall
Merge branch 'master' of
g
it@git
.
g
r
omacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-06-24
Szilard Pall
cmake support for
user-def
i
ned b
i
nary prefixe
s
, custom
.
.
.
commit
|
commitdiff
|
tree
2010-06-20
Sz
i
lard
P
all
Merge bra
n
ch
'
m
aster' of
git@
g
it
.
gromacs
.
o
rg:g
r
omacs
commit
|
commitdiff
|
tree
2010-06-20
Szilard Pa
l
l
Fixed GCC ve
r
sio
n
checkin
g
i
n
c
m
a
ke
commit
|
commitdiff
|
tree
2010-06-17
S
z
ilard
Pall
Merge
b
ranch
'
mas
t
er' of
gi
t
@git
.
gromacs
.
org:g
r
o
m
a
cs
commit
|
commitdiff
|
tree
2010-06-17
Szila
r
d P
a
ll
fixed mi
n
o
r
bug in open
m
m_wrappe
r
.
cpp
commit
|
commitdiff
|
tree
2010-06-17
Szil
a
r
d Pall
Implemen
t
ed (buggy) gcc 4
.
1
.
x check in cmake
.
commit
|
commitdiff
|
tree
2010-06-10
Szilard
P
al
l
f
ixed warnings in gmx_gpu
_
utils an
d
o
p
e
n
mm
_
wrap
p
e
r
commit
|
commitdiff
|
tree
2010-06-10
Szilard P
a
l
l
Merge br
a
nch
'
m
a
ster' of git
@
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-10
Szilar
d
Pall
fixe
d
l
oggin
g
output in do_md
_
openmm
commit
|
commitdiff
|
tree
2010-06-03
Szilard Pal
l
Me
r
ge branc
h
'master' of git@git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-06-01
S
zilard Pall
Merge
b
ran
c
h 'mast
e
r' of git@gi
t
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-06-01
Szilard Pall
fix
e
d OpenMM interacti
o
n type check
commit
|
commitdiff
|
tree
2010-05-31
S
zilar
d
Pall
min
o
r f
i
xe
s
in d
i
tributio
n
files
commit
|
commitdiff
|
tree
2010-05-31
Szil
a
rd
Pall
Merge br
a
nch 'master' of
g
i
t@git
.
g
r
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-31
Szilard Pal
l
U
p
d
a
ted README and INSTALL
files, added R
E
A
DME
-
GPU
.
.
.
commit
|
commitdiff
|
tree
2010-05-31
Szilard P
a
l
l
Fixed typo in C
M
akeLists for
mdrun-gpu
commit
|
commitdiff
|
tree
2010-05-30
Szi
l
ard
P
all
Op
e
nMM: added combina
t
ion
rule check, disabled
r
estr
a
int
.
.
.
commit
|
commitdiff
|
tree
2010-05-30
Szilard Pall
F
ix for MSV
C
lin
k
ing a
n
d release-
b
uild
O
p
e
n
MM p
l
ugin
.
.
.
commit
|
commitdiff
|
tree
2010-05-26
S
z
i
l
ard
P
all
Fi
x
e
d
some compiler warin
i
g
s
, mino
r
bugs and documentation
.
.
.
commit
|
commitdiff
|
tree
2010-05-19
Szilard
Pall
Merge
branch
'm
a
ster' of git@git
.
g
r
omac
s
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-05-19
Szilard Pall
fixed the
PME tolera
n
c
e
"a
d
justment" for Ope
n
MM
commit
|
commitdiff
|
tree
2010-05-12
Szil
a
rd Pall
Mer
g
e branch 'master' of git@git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
next