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Fix reference to vmdio.c to be vmdio.cpp
2016-03-31
Szilard Pall
avoi
d
C
PU o
v
ersubscript
i
on with GPUs
commit
|
commitdiff
|
tree
2016-02-06
Szilar
d
Pall
U
se cudaLaunc
h
Kernel with CUDA
7
.
0 and later
commit
|
commitdiff
|
tree
2016-01-05
Szilard
P
a
l
l
remove duplicate macros and enable W
u
ndef i
n
CUDA
commit
|
commitdiff
|
tree
2016-01-01
Szila
r
d Pall
Fix xlc+
C
UDA
worka
r
o
und in gmxM
a
n
a
geNv
c
cConfig
commit
|
commitdiff
|
tree
2015-12-26
Szi
l
ard Pall
I
m
prove doc
u
m
e
nt
a
tion on Ope
n
C
L
issue wi
t
h NVIDIA
commit
|
commitdiff
|
tree
2015-12-13
Sz
i
l
a
rd
Pall
OpenCL code clea
n
up
commit
|
commitdiff
|
tree
2015-11-04
S
z
ilard Pall
Tweak NVML-relate
d
messages
commit
|
commitdiff
|
tree
2015-11-02
Szilard Pa
l
l
Fix signal
type
commit
|
commitdiff
|
tree
2015-11-01
Szilard
P
all
Fix bug in cycle subcounter m
a
nagement
commit
|
commitdiff
|
tree
2015-10-24
Szi
l
ar
d
Pall
Avoid using incompatible
NVML version
commit
|
commitdiff
|
tree
2015-10-22
S
z
ilard Pall
Quiet FindN
V
ML
commit
|
commitdiff
|
tree
2015-10-15
Szila
r
d Pal
l
Fix
reset e
r
ror message
commit
|
commitdiff
|
tree
2015-09-27
Sz
i
lard Pall
Twe
a
k the C
U
DA
G
PU share
d
mem/
L
1 confi
g
commit
|
commitdiff
|
tree
2015-09-17
Szilard Pall
Fix br
o
k
e
n
OpenCL det
e
ctio
n
commit
|
commitdiff
|
tree
2015-09-16
Szi
l
ard P
a
ll
Fix Op
e
nCL build
commit
|
commitdiff
|
tree
2015-08-13
S
z
ilard Pall
add
c
lFl
u
s
h
to kick of Open
C
L w
o
rk
commit
|
commitdiff
|
tree
2015-07-02
Szilar
d
Pall
Fix
O
penCL compila
t
ion err
o
rs
.
commit
|
commitdiff
|
tree
2015-06-29
S
z
i
lard
P
all
Fix CUDA in
t
er-stream sync
h
ronizati
o
n issue
commit
|
commitdiff
|
tree
2015-06-27
Szilard Pall
F
ix
CUDA a
r
chitecture dependen
t
issues
commit
|
commitdiff
|
tree
2015-06-25
Szil
a
r
d
P
a
ll
Add missing macro undef in
C
U
D
A NB
kernel
commit
|
commitdiff
|
tree
2015-06-21
Szilard P
a
ll
fix CPU
core ove
r
subscri
p
t
i
on
d
etection
commit
|
commitdiff
|
tree
2015-06-17
Szi
l
ard Pall
fix mi
n
or
CUDA
N
B
k
ernel perfo
r
mance reg
r
ession
commit
|
commitdiff
|
tree
2015-06-08
Szilard Pall
add last t
w
o GROMAC
S
pa
p
e
r
citati
o
ns
commit
|
commitdiff
|
tree
2015-06-06
Szilard
P
all
Optimize
a
tomic
accumulati
o
n in CUDA NB ker
n
el
commit
|
commitdiff
|
tree
2015-05-15
Szilard
P
all
As
s
e
r
t t
h
e
size of non
-
bond
e
d GPU work unit
s
commit
|
commitdiff
|
tree
2015-05-14
Szilard Pall
Mer
g
e relea
s
e-4-6 int
o
r
eleas
e
-5-0
commit
|
commitdiff
|
tree
2015-05-13
Szilard
P
a
l
l
Fi
x
a
uto-downloaded reg
r
ession test e
x
ecution
commit
|
commitdiff
|
tree
2015-01-16
Szilard
P
all
Improve
a
n
d
clarify
m
drun behavio
r
with nsteps<0
commit
|
commitdiff
|
tree
2014-12-10
S
z
i
l
ard Pall
Fix nstep comm
a
nd line override print
commit
|
commitdiff
|
tree
2014-09-30
Szilard Pal
l
F
i
x
incorrect LJ cut-off with
G
P
U
+ PME tu
n
ing
commit
|
commitdiff
|
tree
2014-03-01
Szilard
P
all
A
dded CUDA
LJ-P
M
E nbnxn kernels
commit
|
commitdiff
|
tree
2014-02-28
Szilard Pall
Imp
r
oved CUDA non-bonde
d
kernel performance
commit
|
commitdiff
|
tree
2014-02-27
Szilar
d
Pall
CUDA kernels
fo
r
switched
LJ
commit
|
commitdiff
|
tree
2014-02-21
Szilard Pall
p
o
rt
a
bility aspect
s
in inst
a
ll guide
+
mi
n
o
r
t
weaks
commit
|
commitdiff
|
tree
2013-12-02
Szilard Pall
remove lega
c
y
CUDA non-b
o
nded
kernels
commit
|
commitdiff
|
tree
2013-11-13
S
zi
l
ard Pall
Cla
r
ified
GPU s
e
lection ou
t
put and mdr
u
n h
e
lp
commit
|
commitdiff
|
tree
2013-11-06
Szila
r
d Pal
l
enabl
e
GPU sharing among
tMP
I
ranks
commit
|
commitdiff
|
tree
2013-10-15
S
z
i
l
ar
d
Pal
l
ma
k
e use of
C
UDA
stream pri
o
r
i
ties
commit
|
commitdiff
|
tree
2013-10-14
S
z
ilard P
a
ll
use
C
UDA te
x
ture
o
bjects when supp
o
r
t
ed
commit
|
commitdiff
|
tree
2013-09-29
Szilard Pal
l
allow compila
t
io
n
to optimize
for C
U
DA compute
c
ap
.
.
.
commit
|
commitdiff
|
tree
2013-06-27
Szi
l
ard Pall
Adapted clang-A
M
D
-
FMA
worka
r
ound
f
or both C and
C++
commit
|
commitdiff
|
tree
2013-06-25
S
zilard Pall
a
d
ded C
U
DA
c
ompiler
f
lags t
o
versio
n
h
ea
d
er
commit
|
commitdiff
|
tree
2013-05-30
Szilard
P
a
ll
fix t
h
read-safety issue in a
f
finity layout detec
t
ion
commit
|
commitdiff
|
tree
2013-05-30
S
z
ilard Pall
add workaro
u
nd for clang on AMD with FMA
commit
|
commitdiff
|
tree
2013-05-30
Szilard Pall
f
ix
t
hre
a
d offset
+
stride chec
k
commit
|
commitdiff
|
tree
2013-05-27
Szilard Pall
minor fu
n
ction
a
rg
u
ment cle
a
nup
commit
|
commitdiff
|
tree
2013-04-17
Szi
l
ard
Pall
CUDA PME kernels with analyti
c
al Ewald
correc
t
ion
commit
|
commitdiff
|
tree
2013-01-24
Sz
i
lard P
a
ll
add
e
d back
c
u
da
.
h inclu
d
es to fi
x
missing CUDA_VE
R
SION
commit
|
commitdiff
|
tree
2013-01-18
Szilard P
a
ll
remove unnecessary cmake messages
commit
|
commitdiff
|
tree
2013-01-17
Szilar
d
Pall
don't
u
se polling with
new d
r
ive
r
commit
|
commitdiff
|
tree
2013-01-11
Szilard Pall
t
ime the GPU force clear
i
n
g a
s
ync la
u
nch ov
e
r
head
commit
|
commitdiff
|
tree
2013-01-11
Szil
a
rd Pal
l
con
s
ole and log output improvements
commit
|
commitdiff
|
tree
2013-01-02
Szilard Pall
i
m
p
ro
v
ed reporting of
f
a
iled affinity setting
commit
|
commitdiff
|
tree
2012-12-20
S
z
il
a
rd
Pall
fix in
c
orrect gmx_fatal a
r
gumen
t
o
rder
commit
|
commitdiff
|
tree
2012-12-18
S
z
ilard Pall
i
ssue error
if GPU ID is provid
e
d with G
P
U
acc
.
off
commit
|
commitdiff
|
tree
2012-12-05
Szilard Pall
don
'
t
w
ar
n
d
u
r
ing
conf
i
guring if no GP
U
s were found
commit
|
commitdiff
|
tree
2012-12-05
Szilard
Pall
fi
r
st
s
t
ep toward mov
i
ng Ope
n
MM sup
p
ort to contri
b
commit
|
commitdiff
|
tree
2012-12-05
Szilard Pa
l
l
don't a
u
to-set nvcc host compiler with cmake >2
.
8
.
9
commit
|
commitdiff
|
tree
2012-11-30
Szil
a
rd Pall
force
C
++ linki
n
g o
f
the gpu_uti
l
s
commit
|
commitdiff
|
tree
2012-11-29
Szilard Pall
made erro
r
s during GPU
detecti
o
n
n
on-f
a
t
a
l
commit
|
commitdiff
|
tree
2012-11-29
Szilard Pa
l
l
f
i
x cmak
e
r
e
-running failure introduced by e
f
1127f
commit
|
commitdiff
|
tree
2012-11-29
Szi
l
ard Pall
aut
o
mation
for setting GMX_
G
P
U & cmake GPU detection
commit
|
commitdiff
|
tree
2012-11-29
Sz
i
lar
d
Pall
do
n
't print nonbonde
d
kernel info with GMX_N
O
_NO
N
BON
D
ED
commit
|
commitdiff
|
tree
2012-11-28
Szilard Pal
l
enable GPU emul
a
tion witho
u
t
GPU s
u
pp
o
rt
commit
|
commitdiff
|
tree
2012-11-28
Szilard Pall
use tMP
I
A
PI
f
or thread affinit
y
s
etting
commit
|
commitdiff
|
tree
2012-11-23
Szilard Pall
removed group non-
b
oneded
c
all
with verlet scheme
commit
|
commitdiff
|
tree
2012-11-22
S
zilard Pall
uns
e
t
MP
I
d
e
tection leftover cach
e
variables
commit
|
commitdiff
|
tree
2012-11-19
S
z
i
lard Pall
always mark as
a
dva
n
ced leftover
FindCUDA
variabl
e
s
commit
|
commitdiff
|
tree
2012-11-09
S
z
i
la
r
d Pall
only use CPU_COUNT if it'
s
available
commit
|
commitdiff
|
tree
2012-11-09
Szilard Pall
als
o
preferentiat
e
.
lib w
i
th GM
X
_PREFER_STATIC_LI
B
S
commit
|
commitdiff
|
tree
2012-11-07
S
z
ilard P
a
ll
auto-
s
et nvcc host
c
ompile
r
with FindMPI detectio
n
commit
|
commitdiff
|
tree
2012-11-07
Szilard
Pall
de
t
e
ct ext
e
rna
l
ly
set
CPU affinity
commit
|
commitdiff
|
tree
2012-11-02
Szilard Pall
don'
t
ex
e
cute an
y
mpi_info/mpiname i
n
the path
commit
|
commitdiff
|
tree
2012-10-31
Szi
l
ard
P
a
ll
fix interna
l
/external Op
e
nMP
t
hread affinity cla
s
h
commit
|
commitdiff
|
tree
2012-10-22
Szilard Pall
fix CUDA non-bonded kernel pointer assignment
commit
|
commitdiff
|
tree
2012-10-02
Szilard
P
all
added Verlet sc
h
eme and NxN
non-bond
e
d functionality
commit
|
commitdiff
|
tree
2012-09-03
Szilard Pa
l
l
Merge br
a
n
c
h 'rel
e
ase-4-5-patches' into rel
e
ase
-
4
-6
commit
|
commitdiff
|
tree
2012-06-27
Szilard Pall
fi
x
es typo gmx_omp in
t
roduced
b
y
69
7
bc
d
c
commit
|
commitdiff
|
tree
2012-06-25
Szilard P
a
ll
i
ntroduce
gmx_omp wrapper for the Open
M
P API
commit
|
commitdiff
|
tree
2012-05-22
S
zi
l
ard Pall
added explicit sqrt
f
to th
e
float ve
r
sio
n
o
f norm
commit
|
commitdiff
|
tree
2012-05-02
Szilard Pall
removed -finline-fu
n
cti
o
n
s
from the rel
e
ase gcc flags
commit
|
commitdiff
|
tree
2012-04-26
Szi
l
ar
d
Pall
Corrected fo
u
rie
r
s
pacing description
commit
|
commitdiff
|
tree
2012-04-19
Szilard Pall
compiler
f
lag fixes
commit
|
commitdiff
|
tree
2012-04-18
Szila
r
d P
a
ll
ad
d
ed missing #i
f
def ar
o
und #i
n
cl
u
de "thread_mpi
.
h"
commit
|
commitdiff
|
tree
2012-04-15
Szilard Pall
enable
comma
n
d
l
ine option ch
e
king i
n
mdrun
commit
|
commitdiff
|
tree
2012-03-28
Szilard Pall
Merge branch 'r
e
l
e
ase-
4
-5
-
patches' into release-4-6
commit
|
commitdiff
|
tree
2012-03-14
Szilard Pall
fixed
a
p
pending OpenM
P
c
ompile
r
option to
f
lag list
commit
|
commitdiff
|
tree
2012-02-29
Szilard
Pall
Me
r
ge bra
n
c
h 'release-4-5-patches
'
into release-4-6
commit
|
commitdiff
|
tree
2012-02-09
Szilard Pal
l
renamed GMX_THREAD
S
to GM
X
_T
H
READ_MPI
commit
|
commitdiff
|
tree
2012-02-02
Szilard P
a
ll
fixed confusing nonbonde
d
kern
e
l
pointe
r
initiali
z
ation
commit
|
commitdiff
|
tree
2012-01-17
Szilard
P
all
Fixed timing m
e
asurements
.
commit
|
commitdiff
|
tree
2011-04-08
Szilard Pall
fix
e
d g_tune_pm
e
t
o
pass
c
orr
e
ctly boo
l
e
a
n ar
g
umen
t
s
.
.
.
commit
|
commitdiff
|
tree
2011-02-23
Szilar
d
Pall
added cmake warnin
g
when the
cache generated on another
.
.
.
commit
|
commitdiff
|
tree
2011-02-11
Szi
l
ard Pal
l
fixed
buggy dete
c
ti
o
n of host
n
ame a
n
d time
o
f
build
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
Szil
a
rd Pa
l
l
Merg
e
bran
c
h 'rele
a
se-4-5-
p
a
tche
s
'
o
f git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
Szilard
Pa
l
l
Me
r
ge branch 'relea
s
e-4-5-patches
'
of
g
it
.
gro
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-11-03
Szi
l
ard Pal
l
now it's possib
l
e
t
o run bi
n
a
ries in the build
t
ree
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szilard Pall
M
e
rge branch 'release-4-5-
p
a
tche
s
' of git
.
gromacs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szilard Pall
en
a
bled GMX
_
PREFER_STATIC_LIBS CMake opt
i
on
for CY
G
WIN
commit
|
commitdiff
|
tree
2010-10-29
S
zilard Pall
fixe
d
the defaul
t
for Op
e
nMM plu
g
in dir
l
ocation (bug
.
.
.
commit
|
commitdiff
|
tree
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