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Set buffers appropriately so .xpm files can be read.
2019-04-18
S
zilárd Páll
Fix warnings &
c
on
s
o
lida
t
e declaration
s
commit
|
commitdiff
|
tree
2019-04-16
Szilárd Páll
Move functions o
p
erating on enerdata out of force
.
c
pp
commit
|
commitdiff
|
tree
2019-04-16
Szilárd P
á
ll
Remove "coa
r
se load b
a
lan
c
ing vars
"
f
r
om forcerec
commit
|
commitdiff
|
tree
2019-04-16
Szilárd
Páll
Group scheme rel
a
te
d
cleanup
commit
|
commitdiff
|
tree
2019-04-16
Szilá
r
d Pá
l
l
Re
m
ove
G
ro
u
p
scheme
n
e
i
ghbor search wrapp
e
r
commit
|
commitdiff
|
tree
2019-04-15
Szilárd
Páll
Add us
e
r
guide note on
A
VX
5
12 throt
t
le in GPU runs
commit
|
commitdiff
|
tree
2019-04-05
S
z
ilárd P
á
ll
Reve
r
t
"
Tempor
a
rily disab
l
e ARM HPC compiler in po
s
t
.
.
.
commit
|
commitdiff
|
tree
2019-04-05
S
zil
á
rd Páll
Reve
r
t "Temporarily disable AR
M
HPC compiler in post
.
.
.
commit
|
commitdiff
|
tree
2019-04-02
Szilárd P
á
ll
Temporari
l
y
d
i
s
a
ble ARM HPC compiler in pos
t
-submit
commit
|
commitdiff
|
tree
2019-04-02
Szilárd Pál
l
Temporari
l
y disable AR
M
HP
C
c
omp
i
le
r
in post-subm
i
t
commit
|
commitdiff
|
tree
2019-03-28
S
z
ilár
d
Páll
Better docume
n
t GMX_OPENMP_MAX_
T
HREADS
commit
|
commitdiff
|
tree
2019-03-26
S
z
ilárd Pál
l
S
k
ip PB
C
c
alc
u
l
ation
w
hen there ar
e
no listed forces
commit
|
commitdiff
|
tree
2019-03-26
Szilárd Páll
d
o
_
force_cutsVE
R
L
E
T
cle
a
nup
commit
|
commitdiff
|
tree
2019-03-21
Szilárd P
á
ll
R
e
o
rder PBC setup in do_force_lowlev
e
l
commit
|
commitdiff
|
tree
2019-03-13
Sz
i
l
árd
Páll
Reorganiz
e
s
earch-
t
im
e
c
o
de in do_force_cutsVERLET
commit
|
commitdiff
|
tree
2019-03-13
Szilárd Pá
l
l
A
d
d haveGp
u
B
on
d
e
d
Wo
r
k
flag to P
p
ForceWorkload
commit
|
commitdiff
|
tree
2019-03-13
Szilárd Páll
S
t
a
rt modularizing force workl
o
a
d
setup
commit
|
commitdiff
|
tree
2019-03-05
Sz
i
lárd Páll
Relax
O
penCL gath
e
r kernel barrier on
AMD
commit
|
commitdiff
|
tree
2019-03-02
Sz
i
l
árd Páll
Encapsulate force outpu
t
setup in
d
o_
f
orce
_
*
commit
|
commitdiff
|
tree
2019-03-01
Szilárd Pá
l
l
Clar
i
fy fo
r
c
e
b
u
f
f
e
r
s
etup code in do_
f
orce
commit
|
commitdiff
|
tree
2019-02-19
Szilá
r
d Páll
Disable
ins
t
ru
c
ti
o
n fusion o
n
P
ower8
commit
|
commitdiff
|
tree
2019-02-17
Szi
l
árd Páll
I
mprove G
P
U tar
g
et compatibility error message
commit
|
commitdiff
|
tree
2019-02-15
Szi
l
árd Páll
E
x
tend GpuEv
e
ntSynchronizer
t
o
all
o
w on-
d
evice sync
commit
|
commitdiff
|
tree
2019-02-15
Szilárd Páll
Extend p
e
r
for
m
ance conside
r
a
tions on
bonded o
f
fload
commit
|
commitdiff
|
tree
2019-02-13
Szilárd
Páll
Disable inst
r
u
c
t
io
n
fus
i
on on Power8
commit
|
commitdiff
|
tree
2019-02-13
S
zilárd P
á
ll
Mino
r
refactoring
i
n mdrunnner
commit
|
commitdiff
|
tree
2019-02-12
Szilárd
Páll
Minor refactor
o
f
gpuid
/ task mapp
i
ng parsing
commit
|
commitdiff
|
tree
2019-02-07
Szilár
d
Páll
Require a 64-b
i
t platfo
r
m for OpenCL
commit
|
commitdiff
|
tree
2019-01-30
Szilárd Páll
Fix double-increment of GPU
NB
l
au
n
ch su
b
counte
r
commit
|
commitdiff
|
tree
2019-01-21
Szilár
d
Páll
Add CUDA
CC
7
.
5 (Tu
r
ing) support with nvcc
commit
|
commitdiff
|
tree
2019-01-04
S
z
i
lárd
Páll
Fi
x
formatting warning
commit
|
commitdiff
|
tree
2019-01-02
Szilárd P
á
ll
F
ix clang 6
w
arning
commit
|
commitdiff
|
tree
2019-01-02
S
z
ilárd Páll
Do
not
w
h
itel
i
st
the use of OpenCL
1
.
1 API
commit
|
commitdiff
|
tree
2018-12-31
Szilárd Páll
Fix release
notes
typo
commit
|
commitdiff
|
tree
2018-12-31
Szil
á
rd Páll
Add CU
D
A CC 7
.
5 (Turing
)
support wit
h
nvcc
commit
|
commitdiff
|
tree
2018-12-27
Sz
i
lárd Páll
U
se
s
td::s
w
ap in
L
INCS
commit
|
commitdiff
|
tree
2018-12-22
Szilárd Páll
Runtime ch
e
ck
o
f de
v
ice OpenCL su
p
por
t
commit
|
commitdiff
|
tree
2018-12-21
S
z
ilárd Páll
Make jenkins own-fftw verify use local tarball
commit
|
commitdiff
|
tree
2018-12-20
Szilárd Páll
Fix
C
U
D
A compile
d
target-device compatibility check
commit
|
commitdiff
|
tree
2018-12-20
Szilárd
P
áll
Co
r
r
ect
CUDA
c
om
p
a
t
ibilit
y
c
h
eck
commit
|
commitdiff
|
tree
2018-12-20
S
zi
l
árd Páll
Mer
g
e "Merge branch re
l
ease-2018
i
n
t
o
re
l
e
a
se-2019
.
.
.
commit
|
commitdiff
|
tree
2018-12-18
Szilárd Páll
Merge r
e
l
ease-2
0
1
9
branch into master
commit
|
commitdiff
|
tree
2018-12-17
Szilárd Páll
F
i
x GMX_BUILD_OWN_FFTW_URL CMake c
a
che e
n
try
type
commit
|
commitdiff
|
tree
2018-12-14
Szilárd Páll
Enable A
R
MPL in the armclang build
commit
|
commitdiff
|
tree
2018-12-13
Szilárd Pál
l
A
void spurious timing in bonded GPU l
a
unch
s
ub
c
ounter
commit
|
commitdiff
|
tree
2018-12-13
Szilárd Páll
Document the
FP ex
c
eption in cuFFT
7
.
0
commit
|
commitdiff
|
tree
2018-12-12
Szilárd Páll
I
mprov
e
DLB repor
t
/note
commit
|
commitdiff
|
tree
2018-12-11
Szilárd
Páll
Twea
k
the
bonded GPU
e
nergy
c
o
py/wait ope
r
ations
commit
|
commitdiff
|
tree
2018-12-06
Szilárd
P
áll
Ad
d
B
onded GP
U
l
aunch overhead cycle subcount
e
r
commit
|
commitdiff
|
tree
2018-12-06
Szilárd
P
á
ll
Swap th
e
order o
f
GPU b
o
nde
d
and nonbonded l
a
unch
commit
|
commitdiff
|
tree
2018-12-06
S
zilárd
P
á
l
l
Fix condition
a
l
in nonlo
c
al nbnxn GPU wo
r
k skip
p
ing
commit
|
commitdiff
|
tree
2018-12-06
Szilárd Pá
l
l
Split nbnxn input
c
o
py an
d
kernel launch
commit
|
commitdiff
|
tree
2018-12-05
Szilárd Páll
Corre
c
t
thread coun
t
in t
h
e PME GPU reduction
commit
|
commitdiff
|
tree
2018-11-27
Szi
l
árd Páll
Add ARMPL support to admin
s
cript
commit
|
commitdiff
|
tree
2018-11-27
Szilárd Páll
Add tweaks to support A
R
MPL
f
or
F
FTs
commit
|
commitdiff
|
tree
2018-11-07
Szilárd Páll
Re-enable
t
he armclang post-submit build
commit
|
commitdiff
|
tree
2018-11-07
Szilár
d
Pál
l
Eliminate macr
o
that expa
n
ds
to var
i
ab
l
e in PME GPU
commit
|
commitdiff
|
tree
2018-11-07
Szilárd
Páll
E
nsu
r
e minimum exec
w
i
d
t
h of
t
he PME OpenCL kernels
commit
|
commitdiff
|
tree
2018-10-14
S
z
ilárd Páll
Fix more clang-6 warni
n
g
s
i
n
C
UDA code
commit
|
commitdiff
|
tree
2018-10-14
Sz
i
lárd Páll
Modernize OpenC
L
memory allocati
o
n
f
l
ag
s
commit
|
commitdiff
|
tree
2018-10-10
Szilá
r
d Pá
l
l
Sw
a
p
cus
t
om
Op
e
nCL mem
s
et ker
n
el f
o
r c
l
E
n
q
ueueFillBuffer
commit
|
commitdiff
|
tree
2018-10-09
Szi
l
árd Páll
Upda
t
e
r
egressiontest ref to download
commit
|
commitdiff
|
tree
2018-10-08
Szilárd Páll
Tweak F
i
ndFFTW API ch
e
cks
commit
|
commitdiff
|
tree
2018-10-08
Szilárd Páll
Fix clan
g
-6 warnings
commit
|
commitdiff
|
tree
2018-10-08
Szil
á
rd
P
áll
R
e
place some NU
L
L w
i
th nullptr in CUDA code
commit
|
commitdiff
|
tree
2018-10-07
Sz
i
lár
d
Páll
Use n
e
w
GPU slave for AMD OpenC
L
verify runs
commit
|
commitdiff
|
tree
2018-10-05
Szilá
r
d Páll
Upd
a
te test mat
r
ic
e
s w
i
th
n
ew GP
U
speci
f
iers
commit
|
commitdiff
|
tree
2018-09-29
Sz
i
lárd P
á
ll
Fi
x
constraints cyc
l
e counting
commit
|
commitdiff
|
tree
2018-09-21
Szilárd P
á
ll
Bump test tim
e
out
only for
O
p
enCL integration t
e
sts
commit
|
commitdiff
|
tree
2018-08-28
S
z
ilárd Páll
Quiet cmake about clFFT not found a
f
t
e
r first run
commit
|
commitdiff
|
tree
2018-08-21
S
z
ilárd Páll
R
e
quest f
l
ushing
d
enorms to zero in Open
C
L
commit
|
commitdiff
|
tree
2018-08-20
Szilárd Páll
Disable single compilation unit with CU
D
A 9
.
0
commit
|
commitdiff
|
tree
2018-08-15
Szilárd Páll
Im
p
r
o
v
e GPU dete
c
tion
sanity check error
message
commit
|
commitdiff
|
tree
2018-07-30
Szilárd
Páll
Move
out OpenCL device utils from vect
y
pe
o
ps
commit
|
commitdiff
|
tree
2018-07-30
Szilárd Páll
Im
p
rove
t
he robus
t
n
e
s
s
of th
e
nvcc CMa
k
e check
commit
|
commitdiff
|
tree
2018-07-30
Szilárd Páll
F
ix nvcc host co
m
piler che
c
k
t
rigg
e
ring
commit
|
commitdiff
|
tree
2018-07-29
Szilárd Páll
Corrections to the user guide mdrun
perf se
c
t
i
o
n
commit
|
commitdiff
|
tree
2018-06-12
Szilárd
P
áll
Also iss
u
e OMP_NUM_THREADS read
i
ng
note to th
e
log
commit
|
commitdiff
|
tree
2018-06-04
S
zilárd P
á
ll
Fix t
i
min
g
of clF
F
T kernels
commit
|
commitdiff
|
tree
2018-05-29
Szilárd Páll
Switch to CUDA 9
.
2 + gcc
7
commit
|
commitdiff
|
tree
2018-04-26
S
zilárd Páll
Bump required CUDA
version
t
o 7
.
0
commit
|
commitdiff
|
tree
2018-04-23
Szilárd
Páll
Fi
x
icc
warning in post
-
submit
commit
|
commitdiff
|
tree
2018-04-21
Szilár
d
Pál
l
Add p
o
st-submi
t
wit
h
ARM HPC Too
l
chain
commit
|
commitdiff
|
tree
2018-04-21
Szilárd
P
á
ll
Tweak
PM
E
run mod
e
checks
commit
|
commitdiff
|
tree
2018-04-20
Szilár
d
Pá
l
l
Minor fix for pr
e
-s
u
bmit matrix do
c
s
commit
|
commitdiff
|
tree
2018-04-19
Szilárd Páll
Move
t
he PME GP
U
cle
a
r
ing to the end of
the
step
commit
|
commitdiff
|
tree
2018-04-16
Szilárd
P
áll
A
dd post-submit
test with h
w
loc off
commit
|
commitdiff
|
tree
2018-04-13
Szilárd
Páll
Use triv
a
lue option fo
r
GMX_HW
L
O
C
commit
|
commitdiff
|
tree
2018-04-05
Szilár
d
Pál
l
Refactor cj preload in the n
o
nbonded Op
e
nCL kernels
commit
|
commitdiff
|
tree
2018-03-29
Szilárd Pál
l
Tweak/enab
l
e icc 18
p
o
st
-
sub
m
it test
s
commit
|
commitdiff
|
tree
2018-03-29
Szilárd Páll
S
w
itch CUDA
9
.
0/gcc 5 test to CUDA 9
.
1
/gcc
6
commit
|
commitdiff
|
tree
2018-03-13
Szilárd
P
áll
Require Open
C
L 1
.
2
commit
|
commitdiff
|
tree
2018-03-13
Szilárd Páll
Fix c
l
ang 6
.
0 with CUDA 9
.
0
commit
|
commitdiff
|
tree
2018-03-12
Szilárd Páll
Avoid icc-specific -
m
arch=core
-
avx2 flag
w
ith
gcc/clang
commit
|
commitdiff
|
tree
2018-03-06
Szilárd P
á
ll
Ext
e
nd "Fin
d
ing out how to
run mdru
n
b
e
t
t
e
r
" section
commit
|
commitdiff
|
tree
2018-03-05
Szilárd Páll
Add
to the
c
o
ntri
b
utor s
e
ction
commit
|
commitdiff
|
tree
2018-02-21
Szilárd Páll
Switch pre-subm
i
t
CUDA 8
.
0 test to 9
.
0
commit
|
commitdiff
|
tree
2018-02-20
Szilá
r
d
P
ál
l
Av
o
id a
b
orting mdrun when
G
P
U
sanity
c
h
eck detects
.
.
.
commit
|
commitdiff
|
tree
2018-02-14
Szilárd Páll
R
emove b
a
rr
i
ers
p
reventing text
u
re reference ra
c
es
commit
|
commitdiff
|
tree
2018-02-12
Sz
i
lárd Páll
Remo
v
e
single/multi compilati
o
n un
i
t
switching logic
commit
|
commitdiff
|
tree
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