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Add grompp check for usage of "define" field in mdp
2019-01-02
S
zilárd Pál
l
Fix clang
6
warning
commit
|
commitdiff
|
tree
2018-12-31
Szi
l
á
r
d Páll
Fix relea
s
e no
t
e
s
typo
commit
|
commitdiff
|
tree
2018-12-31
Szil
á
rd Páll
Add
CUDA CC 7
.
5 (Turing)
s
u
pport
w
i
th nvcc
commit
|
commitdiff
|
tree
2018-12-27
Szilárd
Páll
Use std::swap in LINCS
commit
|
commitdiff
|
tree
2018-12-22
Szilár
d
Páll
Runtime check of device Op
e
nCL s
u
ppor
t
commit
|
commitdiff
|
tree
2018-12-21
Szilá
r
d Páll
M
ake jenkins o
w
n-ff
t
w ve
r
i
f
y
u
s
e loca
l
tarb
a
ll
commit
|
commitdiff
|
tree
2018-12-20
Szilár
d
Páll
F
i
x CUDA compil
e
d
t
a
rget-dev
i
ce compatibili
t
y ch
e
c
k
commit
|
commitdiff
|
tree
2018-12-20
Szilárd Pá
l
l
Corr
e
ct
CUD
A
compatib
i
lity c
h
eck
commit
|
commitdiff
|
tree
2018-12-20
S
z
ilár
d
Páll
Merge "Merg
e
branc
h
re
l
ease-201
8
into release-2019
.
.
.
commit
|
commitdiff
|
tree
2018-12-18
Szilárd Páll
M
erge r
e
l
ease-2019 branch into m
a
ster
commit
|
commitdiff
|
tree
2018-12-17
Szilárd Páll
Fix GMX_BUILD_OW
N
_F
F
TW_URL CMake cache entry t
y
pe
commit
|
commitdiff
|
tree
2018-12-14
Szilárd Páll
Enab
l
e A
R
MPL in the a
r
mclang build
commit
|
commitdiff
|
tree
2018-12-13
Szilárd Páll
Avoid
s
puri
o
us timing
in bonded G
P
U l
a
unch subcounter
commit
|
commitdiff
|
tree
2018-12-13
Szilárd Páll
Document the FP exceptio
n
i
n cuFF
T
7
.
0
commit
|
commitdiff
|
tree
2018-12-12
Szilárd Páll
I
mprov
e
DLB
report/note
commit
|
commitdiff
|
tree
2018-12-11
Szi
l
árd
Páll
Twe
a
k
th
e
bonde
d
GPU energy copy/
w
ai
t
operations
commit
|
commitdiff
|
tree
2018-12-06
Szilárd Páll
Ad
d
Bonded
GP
U
launch overhead cycle subcoun
t
er
commit
|
commitdiff
|
tree
2018-12-06
Szilárd Páll
Swa
p
the o
r
d
e
r o
f
G
P
U
bon
d
e
d
and nonbonded
l
aunc
h
commit
|
commitdiff
|
tree
2018-12-06
Szilárd Pá
l
l
Fi
x
conditi
o
nal i
n
nonlocal n
b
nx
n
GPU work s
k
ipp
i
ng
commit
|
commitdiff
|
tree
2018-12-06
Szilárd P
á
ll
Split nbnxn i
n
put copy and k
e
rnel la
u
n
c
h
commit
|
commitdiff
|
tree
2018-12-05
Szilárd Páll
Correct thread
c
ou
n
t
in the
P
ME GPU re
d
uction
commit
|
commitdiff
|
tree
2018-11-27
Szilár
d
Pá
l
l
Add ARMPL su
p
port
t
o admin script
commit
|
commitdiff
|
tree
2018-11-27
Sz
i
l
árd Páll
Add tweaks to s
u
pport ARMPL for
F
F
Ts
commit
|
commitdiff
|
tree
2018-11-07
Szilárd P
á
ll
Re-
e
na
b
le
t
he a
r
mclang post-submit buil
d
commit
|
commitdiff
|
tree
2018-11-07
Szil
á
rd Páll
Elimin
a
te m
a
cro that
expands to
variable
i
n PME GPU
commit
|
commitdiff
|
tree
2018-11-07
Szilárd
P
á
ll
Ensure
m
ini
m
u
m
exec wi
d
th
o
f the PME OpenC
L
kern
e
ls
commit
|
commitdiff
|
tree
2018-10-14
Szilárd P
á
ll
Fix more clang-6 warnings in CUDA cod
e
commit
|
commitdiff
|
tree
2018-10-14
Szilár
d
P
áll
Modern
i
ze OpenCL memory allocat
i
on flags
commit
|
commitdiff
|
tree
2018-10-10
S
zilárd Páll
Sw
a
p custom Open
C
L memset kernel
for c
l
E
n
q
u
e
u
e
F
i
llBuffer
commit
|
commitdiff
|
tree
2018-10-09
S
zilárd Páll
Update reg
r
essi
o
ntest ref to download
commit
|
commitdiff
|
tree
2018-10-08
S
z
ilárd Páll
Tweak Fin
d
FFTW API chec
k
s
commit
|
commitdiff
|
tree
2018-10-08
Szil
á
rd Pál
l
Fix clang-6 warnings
commit
|
commitdiff
|
tree
2018-10-08
S
zilárd Páll
Re
p
l
a
c
e
s
ome NU
L
L with null
p
tr in CUDA code
commit
|
commitdiff
|
tree
2018-10-07
Szilárd
Páll
Us
e
new GPU slave
f
or AMD OpenCL ve
r
ify runs
commit
|
commitdiff
|
tree
2018-10-05
Szilárd Páll
Update
test ma
t
rices with new GPU sp
e
cifiers
commit
|
commitdiff
|
tree
2018-09-29
Szilárd Páll
Fix constrain
t
s
cycle counting
commit
|
commitdiff
|
tree
2018-09-21
Szilárd Páll
Bump test
t
ime
o
ut onl
y
for OpenCL integrat
i
on tests
commit
|
commitdiff
|
tree
2018-08-28
Szilárd
Pál
l
Q
uie
t
cmake about clF
F
T not found after first run
commit
|
commitdiff
|
tree
2018-08-21
Szilárd Páll
Request flus
h
ing denorms to zero in
O
p
e
nCL
commit
|
commitdiff
|
tree
2018-08-20
Szilárd Pál
l
Dis
a
ble
s
i
ngle compilation
u
nit with CUD
A
9
.
0
commit
|
commitdiff
|
tree
2018-08-15
Szilárd
P
á
ll
Impr
o
ve GPU detection sanity c
h
eck e
r
ror message
commit
|
commitdiff
|
tree
2018-07-30
Szilárd Páll
Move out
OpenCL dev
i
c
e ut
i
l
s
from vectype ops
commit
|
commitdiff
|
tree
2018-07-30
Szilárd P
á
ll
Improv
e
th
e
r
o
b
ustness of the nvcc CMa
k
e check
commit
|
commitdiff
|
tree
2018-07-30
Szilá
r
d
P
áll
Fix nvcc
ho
s
t c
o
mpiler
check t
r
iggering
commit
|
commitdiff
|
tree
2018-07-29
Szilár
d
Páll
C
o
rr
e
ctions
t
o the user
g
u
ide mdru
n
pe
r
f section
commit
|
commitdiff
|
tree
2018-06-12
S
zilárd Páll
A
l
so issue OMP_NUM_THREADS read
i
ng note to the log
commit
|
commitdiff
|
tree
2018-06-04
Szilárd Páll
Fix timing of clFFT
kernel
s
commit
|
commitdiff
|
tree
2018-05-29
Szi
l
á
r
d Páll
Switch to CUDA
9
.
2 + gcc 7
commit
|
commitdiff
|
tree
2018-04-26
Szilárd Páll
Bump required CU
D
A v
e
rsion to 7
.
0
commit
|
commitdiff
|
tree
2018-04-23
Szilárd Páll
Fix i
c
c warni
n
g in post-s
u
bmi
t
commit
|
commitdiff
|
tree
2018-04-21
S
zilárd Páll
Add post
-
submit with ARM HPC Toolc
h
a
i
n
commit
|
commitdiff
|
tree
2018-04-21
Szilárd Páll
Tweak PME ru
n
mode checks
commit
|
commitdiff
|
tree
2018-04-20
Szilá
r
d Páll
M
inor fix
f
or pre-submit matrix docs
commit
|
commitdiff
|
tree
2018-04-19
Szilárd Páll
M
ove the
PM
E
GPU clearing to t
h
e
end of the st
e
p
commit
|
commitdiff
|
tree
2018-04-16
Szil
á
rd Páll
Add post-subm
i
t
test with hwloc off
commit
|
commitdiff
|
tree
2018-04-13
Szilárd Páll
Use trivalue o
p
tion for GM
X
_HWLOC
commit
|
commitdiff
|
tree
2018-04-05
Szi
l
árd Páll
Refa
c
tor
c
j preload in the non
b
o
n
ded Open
C
L
ke
r
n
e
ls
commit
|
commitdiff
|
tree
2018-03-29
S
zil
á
r
d
P
á
ll
Tweak/enable
icc
1
8
p
ost-sub
m
it tes
t
s
commit
|
commitdiff
|
tree
2018-03-29
Szi
l
árd Pá
l
l
S
witch CU
D
A 9
.
0/
g
cc 5 t
e
st
to CUDA 9
.
1
/gcc 6
commit
|
commitdiff
|
tree
2018-03-13
Szilárd Páll
Require Op
e
nCL 1
.
2
commit
|
commitdiff
|
tree
2018-03-13
Szilárd Páll
Fix clang 6
.
0 with CUD
A
9
.
0
commit
|
commitdiff
|
tree
2018-03-12
Szilárd Páll
Avoid
icc-specific -m
a
rch=core-avx2
f
lag
w
ith gcc/c
l
ang
commit
|
commitdiff
|
tree
2018-03-06
Szilárd
P
áll
Ext
e
nd "Finding out how
to run
mdrun
b
etter" section
commit
|
commitdiff
|
tree
2018-03-05
Szilá
r
d Páll
Add t
o
the co
n
tributor
s
ecti
o
n
commit
|
commitdiff
|
tree
2018-02-21
Szilá
r
d
P
áll
Switch pre
-
s
u
bmi
t
CUDA 8
.
0
t
est
t
o 9
.
0
commit
|
commitdiff
|
tree
2018-02-20
S
z
ilárd Páll
Avoid
a
borting mdrun w
h
en GPU sanity che
c
k
d
e
tects
.
.
.
commit
|
commitdiff
|
tree
2018-02-14
S
zilárd P
á
ll
Remove b
a
rriers prev
e
n
t
ing texture reference races
commit
|
commitdiff
|
tree
2018-02-12
Szilárd Páll
Re
m
ov
e
s
i
ngl
e
/multi com
p
ilatio
n
u
nit sw
i
tching logic
commit
|
commitdiff
|
tree
2018-02-12
Szilárd
P
á
l
l
Remove te
x
tur
e
re
f
e
r
ence suppor
t
in
t
he CUDA
commit
|
commitdiff
|
tree
2018-01-12
Szil
á
rd Páll
Call GPU profiler reset on separate PME r
a
nks
commit
|
commitdiff
|
tree
2018-01-10
S
zil
á
rd
P
á
ll
U
ser guid
e
updates to GPU sectio
n
commit
|
commitdiff
|
tree
2018-01-10
S
z
ilár
d
Páll
Rel
e
ase notes tweaks
commit
|
commitdiff
|
tree
2018-01-10
Szi
l
árd Páll
Install guide updates
commit
|
commitdiff
|
tree
2018-01-10
Szilár
d
Páll
Environme
n
t variabl
e
docs main
t
enance
commit
|
commitdiff
|
tree
2017-12-10
Szilárd Páll
Disable
d
efault
-
on NVML supp
o
rt in CMake
commit
|
commitdiff
|
tree
2017-12-06
Szilárd Páll
Impleme
n
t
a
l
ternating GPU
wait
commit
|
commitdiff
|
tree
2017-11-28
Szilárd Páll
Separate local G
P
U
N
B wait from emula
t
ion la
u
nch
commit
|
commitdiff
|
tree
2017-11-28
Szilárd Páll
Refacto
r
G
P
U rolli
n
g prune launch
commit
|
commitdiff
|
tree
2017-11-27
Szi
l
árd Páll
T
ime FF
T
/gath
e
r i
n
m
ixed
m
ode
commit
|
commitdiff
|
tree
2017-11-24
Szilár
d
Páll
Ad
d
GPU sharin
g
post-sub
m
it co
n
fig
commit
|
commitdiff
|
tree
2017-11-23
Szilárd Páll
Mo
v
e
GPU FFT/gather launch afte
r
GP
U
nonb
o
ndeds
commit
|
commitdiff
|
tree
2017-11-07
Szilárd
P
ál
l
Use -mav
x
2 -mfma
i
n
st
e
ad of -
m
a
rch wit
h
A
V
X2
commit
|
commitdiff
|
tree
2017-11-07
Sz
i
l
á
rd Páll
Merge common n
b
nxn
CUDA/OpenCL GPU wait code-paths
commit
|
commitdiff
|
tree
2017-11-07
Szilár
d
Páll
A
dd wal
l
cycle timer for t
h
e PME GPU F reductio
n
commit
|
commitdiff
|
tree
2017-11-07
S
zilárd Pá
l
l
Split o
f
f nbnxn GPU timing and st
a
gi
n
g reduction
commit
|
commitdiff
|
tree
2017-11-07
Szilá
r
d Páll
Ded
u
plicate CUDA an
d
OpenCL ti
m
er struct
commit
|
commitdiff
|
tree
2017-10-31
Szilárd Páll
Fi
x
nstlist increa
s
e warning prin
t
commit
|
commitdiff
|
tree
2017-10-31
Szilárd Páll
Check CUDA
a
vailab
l
e/compile
d
cod
e
compatibility
commit
|
commitdiff
|
tree
2017-10-31
Sz
i
lárd Páll
Fi
x
nstlis
t
increase warning prin
t
commit
|
commitdiff
|
tree
2017-10-26
Szilárd
Páll
R
eorganize PME GPU launch
commit
|
commitdiff
|
tree
2017-10-23
Szi
l
árd Páll
Elimina
t
e s
o
me OCL/CUDA code
c
ode du
p
lication
commit
|
commitdiff
|
tree
2017-10-19
Szilárd Páll
Disable OpenMP
with clang 3
.
4 post-submit
c
onfig
commit
|
commitdiff
|
tree
2017-10-19
S
zilárd Páll
R
emove unise
d
Open
C
L debu
g
g
i
n
g
hel
p
ers
commit
|
commitdiff
|
tree
2017-10-12
Szil
á
rd Páll
R
e
mo
v
e the size_t fr
o
m the PME ga
t
her C
U
DA
k
enels
commit
|
commitdiff
|
tree
2017-10-05
Szilárd Páll
R
e
factor s
c
aled box handling
f
or PME/Ew
a
l
d
commit
|
commitdiff
|
tree
2017-10-05
Szilárd
P
áll
F
ix pair list array
assertion
commit
|
commitdiff
|
tree
2017-10-05
Szil
á
rd Páll
Avoid -Wmissing-pr
o
totypes warnings in cla
n
g CUDA builds
commit
|
commitdiff
|
tree
2017-10-03
Szi
l
ár
d
P
á
ll
Move Ew
a
ld s
p
l
i
tting-rela
t
ed
c
o
de to ewald-utils
commit
|
commitdiff
|
tree
2017-10-03
Szilárd Pá
l
l
Enable co
m
piling CUDA
devi
c
e code with clang
commit
|
commitdiff
|
tree
2017-09-28
Szilárd Páll
Co
r
r
e
ct m
i
s
placed CUDA timin
g
event record
commit
|
commitdiff
|
tree
next