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Fix COM pulling with external potential with #ranks>32
2018-03-13
Sz
i
lárd Páll
F
ix clang 6
.
0 wit
h
CUDA 9
.
0
commit
|
commitdiff
|
tree
2018-03-06
Szilárd Páll
Exte
n
d "Finding out how t
o
run mdrun
b
et
t
er" s
e
ction
commit
|
commitdiff
|
tree
2018-03-05
S
zi
l
á
r
d Pá
l
l
Add to the contributor
section
commit
|
commitdiff
|
tree
2018-02-21
Szilá
r
d Páll
Switch
p
r
e-submit
CUDA 8
.
0
test to 9
.
0
commit
|
commitdiff
|
tree
2018-02-20
Szilárd P
á
ll
A
void a
b
orting mdrun when GPU san
i
ty check detects
.
.
.
commit
|
commitdiff
|
tree
2018-01-12
Sz
i
lár
d
P
á
ll
Ca
l
l GPU profiler reset on
s
e
pa
r
ate PME rank
s
commit
|
commitdiff
|
tree
2018-01-10
Szilárd
P
áll
Us
e
r guide upda
t
es to GPU section
commit
|
commitdiff
|
tree
2018-01-10
Sz
i
lárd Pál
l
Rel
e
ase notes twea
k
s
commit
|
commitdiff
|
tree
2018-01-10
Szilár
d
Páll
Ins
t
all guide upd
a
tes
commit
|
commitdiff
|
tree
2018-01-10
Szilár
d
Páll
Environme
n
t
variable docs maintenance
commit
|
commitdiff
|
tree
2017-12-10
Szilárd Pá
l
l
Disable defaul
t
-
o
n NVML support in CMake
commit
|
commitdiff
|
tree
2017-12-06
Szilárd Páll
Im
p
lement alt
e
r
n
ating GPU
wait
commit
|
commitdiff
|
tree
2017-11-28
Szilárd Páll
Separa
t
e local GPU NB wa
i
t
f
r
o
m em
u
l
a
t
i
on
l
au
n
c
h
commit
|
commitdiff
|
tree
2017-11-28
Szilárd Páll
Refactor GPU
r
olling prune launch
commit
|
commitdiff
|
tree
2017-11-27
S
z
i
lá
r
d
Pá
l
l
Time FFT
/
gather in mixed
mode
commit
|
commitdiff
|
tree
2017-11-24
Szilárd
P
áll
Add GPU sha
r
ing
p
os
t
-sub
m
i
t
config
commit
|
commitdiff
|
tree
2017-11-23
Szil
á
rd Páll
Move G
P
U
FFT/gath
e
r launch after GPU n
o
nbo
n
de
d
s
commit
|
commitdiff
|
tree
2017-11-07
Szilárd Páll
Use -mavx2
-mfma instead of -ma
r
ch w
i
th AVX2
commit
|
commitdiff
|
tree
2017-11-07
Szilárd Páll
Merg
e
common nbn
x
n CUDA/OpenCL GPU wai
t
code-paths
commit
|
commitdiff
|
tree
2017-11-07
Szilárd Páll
A
dd wallcycle timer for
t
he PME GPU F redu
c
tion
commit
|
commitdiff
|
tree
2017-11-07
Szilárd Pál
l
Split o
f
f
n
bnxn GPU timing a
n
d
stagi
n
g reduc
t
ion
commit
|
commitdiff
|
tree
2017-11-07
Szilár
d
Páll
Deduplicat
e
CUDA a
n
d Open
C
L
t
imer struc
t
commit
|
commitdiff
|
tree
2017-10-31
S
zilárd Páll
Fi
x
nstlist incre
a
se warning print
commit
|
commitdiff
|
tree
2017-10-31
Szilár
d
Páll
Check
CUDA
a
vailable/co
m
piled code
c
ompatib
i
lit
y
commit
|
commitdiff
|
tree
2017-10-31
S
zilárd Páll
Fi
x
nstlist inc
r
ease warning print
commit
|
commitdiff
|
tree
2017-10-26
Szilárd Páll
Reorganize PME GPU laun
c
h
commit
|
commitdiff
|
tree
2017-10-23
Szilárd Páll
Eliminate some
O
CL/CUDA code code duplication
commit
|
commitdiff
|
tree
2017-10-19
Szilá
r
d Páll
Disable OpenMP w
i
th cl
a
ng 3
.
4
post-submit
c
onfig
commit
|
commitdiff
|
tree
2017-10-19
Szi
l
árd Páll
Remove u
n
ised O
p
enCL debuggin
g
helpers
commit
|
commitdiff
|
tree
2017-10-12
Szilárd Pál
l
Remove
the size_
t
fro
m
the
P
M
E
gather CU
D
A ke
n
els
commit
|
commitdiff
|
tree
2017-10-05
Sz
i
lárd Páll
R
e
fact
o
r scaled box handling
f
or PME/Ewald
commit
|
commitdiff
|
tree
2017-10-05
Szilárd Páll
Fix pa
i
r list array a
s
s
e
r
t
i
o
n
commit
|
commitdiff
|
tree
2017-10-05
Szilárd Páll
Avoid -Wmis
s
ing-prototypes warni
n
gs in clang CUDA builds
commit
|
commitdiff
|
tree
2017-10-03
Szilár
d
P
á
ll
M
o
ve Ewald splitting
-
related c
o
de to ewa
l
d-util
s
commit
|
commitdiff
|
tree
2017-10-03
Szil
á
rd Páll
Ena
b
le
c
ompil
i
ng CUDA device
c
ode with clang
commit
|
commitdiff
|
tree
2017-09-28
Szilá
r
d Páll
C
o
r
r
ect m
i
s
placed
CUDA timing event record
commit
|
commitdiff
|
tree
2017-09-26
Szilárd P
á
l
l
R
ename GPU launch/wai
t
cycle
c
o
unters
commit
|
commitdiff
|
tree
2017-09-18
S
zil
á
rd Pál
l
Minor ref
a
ctor
i
ng of CUDA non-bonded
k
ern
e
ls
commit
|
commitdiff
|
tree
2017-09-14
Sz
i
lárd P
á
ll
CUDA 9
/
Volta
suppo
r
t for the
p
r
uning k
e
rnel
commit
|
commitdiff
|
tree
2017-09-12
S
zilá
r
d
Páll
M
e
rge b
r
a
n
ch 'relea
s
e-2016'
commit
|
commitdiff
|
tree
2017-09-11
Szilárd Páll
N
V
I
D
IA Volta
p
e
r
formanc
e
tweaks
commit
|
commitdiff
|
tree
2017-08-29
S
z
il
á
r
d Páll
Fix typo and tweak env var docs
commit
|
commitdiff
|
tree
2017-08-29
S
z
i
lárd Páll
Avoid division
b
y zero
i
s
pruning p
a
rt ca
l
c
ulation
commit
|
commitdiff
|
tree
2017-08-21
Szilárd Páll
Add OpenCL pruning ker
n
e
ls and launch/timing logic
commit
|
commitdiff
|
tree
2017-08-18
Szilá
r
d P
á
ll
Improve
awkwa
r
d
h
a
n
dling of GMX_CUDA_TARGET*
help
commit
|
commitdiff
|
tree
2017-08-18
Szilárd Páll
Ad
d
C
U
D
A
pruni
n
g
k
ernels and launch/tim
i
n
g logic
commit
|
commitdiff
|
tree
2017-07-27
Szilárd Páll
I
n
f
orm users about
the end of run DL
B
state
commit
|
commitdiff
|
tree
2017-06-26
Szilárd P
á
ll
A
dd
ARM_NEON_ASIMD
p
ost-submit test
commit
|
commitdiff
|
tree
2017-06-21
Szilárd Pá
l
l
Re-enab
l
e
lost DD warn
i
ng +
m
inor code modernization
commit
|
commitdiff
|
tree
2017-06-20
Szilárd Pál
l
Re-enab
l
e
a
ccidentally
l
ost DD warning
commit
|
commitdiff
|
tree
2017-06-20
Szilárd P
á
ll
R
efactoring + clarification of DLB state handl
i
ng
commit
|
commitdiff
|
tree
2017-06-15
Szilárd Páll
A
llo
w
disabling the explicit u
s
e of CUDA texture
s
commit
|
commitdiff
|
tree
2017-06-07
Szilárd Páll
S
u
ppress sm_2x
d
eprecation warning with CUD
A
8
.
0
commit
|
commitdiff
|
tree
2017-06-05
Szilárd Páll
Add CUDA
8
.
0 + SIMD pre-submit te
s
t
commit
|
commitdiff
|
tree
2017-06-02
S
zil
á
rd
Páll
Add ARM_
N
EON
p
ost-
s
ubmit test
commit
|
commitdiff
|
tree
2017-05-29
S
zilárd
P
ál
l
Q
u
otes
are
cool,
t
y
po-free ones are even "cooler
"
commit
|
commitdiff
|
tree
2017-05-23
Szilárd Páll
Add
basi
c
d
o
xygen
f
or the Ve
r
let nonbon
d
ed modul
e
commit
|
commitdiff
|
tree
2017-03-29
Sz
i
lárd Pál
l
Refa
c
to
r
CUDA kernel
u
se of ta
b
les
commit
|
commitdiff
|
tree
2017-03-29
S
z
ilárd Páll
Ad
d
CUDA util func
t
io
n
for
c
onst
a
nt l
o
ads
commit
|
commitdiff
|
tree
2017-03-25
Szilárd Páll
Condit
i
onal tweak in the
nonbonded GP
U
ke
r
nels
commit
|
commitdiff
|
tree
2017-03-17
Szilár
d
Páll
Allow bypassing
O
penCL
d
e
vice compatibility
c
heck
commit
|
commitdiff
|
tree
2017-03-16
Sz
i
l
ár
d
Pá
l
l
Print code of unk
n
own OpenCL error
commit
|
commitdiff
|
tree
2017-03-09
S
z
i
l
árd Páll
F
ix mdrun han
g
ing
upon exit with sep PME ra
n
ks
commit
|
commitdiff
|
tree
2017-01-24
S
z
ilárd P
á
ll
Re
m
ov
e
u
nused arg
u
ment in GP
U
kernels
commit
|
commitdiff
|
tree
2016-12-09
Szilárd Pál
l
Tu
r
n o
f
f
h
wlo
c
support when static
l
ib
f
ound
commit
|
commitdiff
|
tree
2016-11-17
S
z
ilárd P
á
ll
Correct kernel
launch bo
u
n
d
s for CUDA sm
_
60
commit
|
commitdiff
|
tree
2016-11-01
S
z
ilárd P
á
ll
M
e
rge "Mer
g
e branch relea
s
e-2016"
commit
|
commitdiff
|
tree
2016-10-28
Szilár
d
Páll
GPU-relat
e
d addition
s
t
o
the install/
u
ser guide
commit
|
commitdiff
|
tree
2016-10-27
Szilárd Páll
Make -cl-f
a
st-
r
elaxed-math defa
u
lt
commit
|
commitdiff
|
tree
2016-10-26
Szilá
r
d Páll
Add GMX_DISAB
L
E_GPU_T
I
MING env var
commit
|
commitdiff
|
tree
2016-10-09
S
zilár
d
Páll
Corr
e
ct kernel la
u
nch b
o
unds for CUDA sm_60
commit
|
commitdiff
|
tree
2016-08-27
Szilárd P
á
ll
Make ASAN/T
S
AN/MSAN
build types
e
asi
e
r to d
i
s
c
over
commit
|
commitdiff
|
tree
2016-07-08
Szil
á
r
d Páll
Ad
d
PDF metadata to the manual
commit
|
commitdiff
|
tree
2016-07-08
Sz
i
l
á
rd Páll
Us
e
r
guide
clarifications
commit
|
commitdiff
|
tree
2016-07-07
Szilárd
P
áll
A
d
d user guide info on CUDA applic
a
tion
c
l
o
c
ks
commit
|
commitdiff
|
tree
2016-07-05
Szilárd Páll
Document GMX_GPU_APPL
I
CATION_CLOCKS
commit
|
commitdiff
|
tree
2016-07-04
Szilárd P
á
ll
Disabl
e
NVI
D
IA JIT c
a
c
h
e with
O
pe
n
CL
commit
|
commitdiff
|
tree
2016-06-14
Szilárd Pá
l
l
Fix CUDA
build with multip
l
e
compil
a
tion
u
nits
commit
|
commitdiff
|
tree
2016-06-05
Szilárd
Páll
A
dd supp
o
r
t f
o
r CUDA
C
C
6
.
0
/6
.
1
commit
|
commitdiff
|
tree
2016-06-02
Szi
l
árd Páll
A
dd env
.
va
r
.
t
o e
n
able OpenCL caching
commit
|
commitdiff
|
tree
2016-06-02
Szilárd Páll
Fix OpenCL binar
y
cac
h
e file name
generation
commit
|
commitdiff
|
tree
2016-05-05
Szilárd Páll
Re
m
o
v
e
CUDA
h
ost compiler
c
o
nsistency
c
hecks
commit
|
commitdiff
|
tree
2016-04-28
S
z
i
l
árd Pál
l
Wor
k
ar
o
und
f
or gcc fals
e
p
o
sit
i
ve warnin
g
commit
|
commitdiff
|
tree
2016-04-27
Szi
l
ár
d
Pá
l
l
Fix multiple MPI ranks per node with OpenCL
commit
|
commitdiff
|
tree
2016-04-26
S
z
ilárd Páll
Fix OpenCL as
s
erti
o
n
commit
|
commitdiff
|
tree
2016-04-19
S
z
ilár
d
Páll
Move out C
U
DA p
r
ofiler t
r
ig
g
ers from NBN
X
N
commit
|
commitdiff
|
tree
2016-04-13
Szilárd Páll
Spelli
n
g fixes
commit
|
commitdiff
|
tree
2016-04-13
Szilárd
P
áll
Do not c
r
ea
t
e empt
y
man/m
a
n7 d
i
rectory
commit
|
commitdiff
|
tree
2016-04-04
Szilárd Páll
Ma
r
k mor
e
variables
a
s advanced
commit
|
commitdiff
|
tree
2016-03-31
S
z
ilá
r
d Páll
ref
a
ctor CUDA textur
e
-bas
e
d
t
a
b
le initializati
o
n
commit
|
commitdiff
|
tree
2016-03-31
Szilárd Páll
Fi
x
multipl
e
tMPI ranks
per OpenCL de
v
ice
commit
|
commitdiff
|
tree
2016-03-30
Szilárd Páll
LJ com
b
inati
o
n r
u
le kerne
l
s
for OpenC
L
commit
|
commitdiff
|
tree
2016-03-30
Szilárd
P
áll
Re
-
enable
i
-atom
type local me
m
prefetc
h
in OpenCL
commit
|
commitdiff
|
tree
2016-03-30
S
z
ilárd P
á
l
l
D
e
scribe AMD AP
P
S
D
K 3
.
0 issues in th
e
g
u
i
de
commit
|
commitdiff
|
tree
2016-03-17
Szi
l
árd Páll
Fixed
O
p
enCL
e
/fshift clear
k
ernel first invocation
commit
|
commitdiff
|
tree
2016-02-26
Szilárd Páll
Fix lef
t
over load(
)
c
a
lls in the simd util head
e
rs
commit
|
commitdiff
|
tree
2016-02-19
Szil
á
rd P
á
ll
Fix OpenCL table interpolations o
f
Ew
a
ld correctio
n
commit
|
commitdiff
|
tree
2016-02-17
Szilár
d
Pál
l
r
eint
r
o
du
c
e supercl interaction
m
ask constant
commit
|
commitdiff
|
tree
2016-02-17
S
z
i
l
árd Páll
change mac
r
os t
o
constants in GPU
c
ode
commit
|
commitdiff
|
tree
2016-02-15
Szilá
r
d Páll
Al
l
ow GMX_NB_M
I
N_CI=0 to be pa
s
sed
commit
|
commitdiff
|
tree
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