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Make PME GPU structures use DeviceBuffer
2018-05-30
Aleksei Iupinov
Make PME GPU
structure
s
use DeviceBuffer
commit
|
commitdiff
|
tree
2018-05-29
S
zilár
d
Páll
Swit
c
h to CUDA
9
.
2 + gcc 7
commit
|
commitdiff
|
tree
2018-04-20
Szi
l
á
r
d Pál
l
Minor fix for pre-submit matrix docs
commit
|
commitdiff
|
tree
2018-04-19
Szilárd
Pá
l
l
Move the PME GPU clearing to t
h
e end of t
h
e step
commit
|
commitdiff
|
tree
2018-04-18
Mark Abraham
Introduce gmx_us
e
d_in_debug
commit
|
commitdiff
|
tree
2018-04-13
Szilárd Pá
l
l
Use triva
l
u
e option for GM
X
_HWL
O
C
commit
|
commitdiff
|
tree
2018-03-20
Vedran
Mi
l
etić
Document matri
x
_convert
f
u
nction in PBC
commit
|
commitdiff
|
tree
2018-03-12
Szilárd Páll
A
voi
d
icc-spec
i
fic -m
a
rch
=
core-avx2 flag with gcc/cl
a
ng
commit
|
commitdiff
|
tree
2018-03-06
Szilárd Páll
Ext
e
n
d
"Findin
g
o
ut how to run mdrun better"
sec
t
io
n
commit
|
commitdiff
|
tree
2018-03-06
Aleksei Iupino
v
Isol
a
t
e
P
ME G
P
U spli
n
e parameter indexing in inline
.
.
.
commit
|
commitdiff
|
tree
2018-03-05
Ale
k
sei Iu
p
i
n
o
v
Stop
us
i
ng cus
t
o
m FindOpenCL
.
cmake, per
TODO
commit
|
commitdiff
|
tree
2018-03-05
Aleksei Iu
p
inov
Cor
r
ect the
n
bnxn_gpu_compil
e
_kernels() docs
commit
|
commitdiff
|
tree
2018-02-21
Szilárd Páll
Sw
i
tch pre-submit CUDA 8
.
0 test to 9
.
0
commit
|
commitdiff
|
tree
2018-02-20
Szilá
r
d Pá
l
l
A
void abortin
g
m
drun when GPU sanity ch
e
ck
d
etects
.
.
.
commit
|
commitdiff
|
tree
2018-02-18
Alekse
i
Iupi
n
ov
R
e
place *_free_buffered calls
by
freeD
e
vi
c
eBuffer
commit
|
commitdiff
|
tree
2018-02-15
A
l
eksei Iupinov
Add fr
e
eDeviceBuffer GPU utility function
commit
|
commitdiff
|
tree
2018-01-18
Mark Abraham
Bump ve
r
s
i
on numbe
r
s for 2019 d
e
velopment
commit
|
commitdiff
|
tree
2017-11-27
Ber
k
Hess
Enab
l
e au
t
o thread pinning wit
h
thread limiting
commit
|
commitdiff
|
tree
2017-11-16
B
erk
Hess
Al
s
o
p
rint 1x
1
p
air-list s
e
t
u
p to log
commit
|
commitdiff
|
tree
2017-11-07
Szilárd
Pá
l
l
Use -
m
a
vx2
-
mfma
instead of -march with
AVX2
commit
|
commitdiff
|
tree
2017-11-07
Szilárd
Páll
Merg
e
common n
b
nxn CUDA/
O
penC
L
GP
U
wait code-pat
h
s
commit
|
commitdiff
|
tree
2017-10-19
Szil
á
r
d
Pá
l
l
D
i
sable
O
penMP with clang 3
.
4
p
os
t
-submit con
f
ig
commit
|
commitdiff
|
tree
2017-10-12
Szilárd
P
á
ll
Remove t
h
e size_t from t
h
e PM
E
g
a
ther CUDA k
e
nel
s
commit
|
commitdiff
|
tree
2017-10-03
Szilárd Páll
Enable compiling
C
UDA
d
e
vic
e
c
o
de wi
t
h clang
commit
|
commitdiff
|
tree
2017-10-03
B
e
rk Hess
M
o
ve cal
l
i
ng of spec
i
al force functi
o
ns
commit
|
commitdiff
|
tree
2017-08-29
Szilá
r
d P
á
l
l
Fix typo and tweak env va
r
d
ocs
commit
|
commitdiff
|
tree
2017-08-29
Berk Hess
Set defaul
t
GMX_
O
P
E
N
MP
_
MAX
_
THREADS to 64
commit
|
commitdiff
|
tree
2017-07-19
Mar
k
Abraham
Made post-
s
ubm
i
t
c
o
n
fig to test clang+openmp
.
commit
|
commitdiff
|
tree
2017-07-09
B
e
rk Hess
R
estr
u
cture the load balancing ti
m
ing
commit
|
commitdiff
|
tree
2017-05-22
Rolan
d
Schulz
Remove TM
P
I_ATOMICS from
c
o
n
fig
.
h
commit
|
commitdiff
|
tree
2017-03-29
Szilá
r
d
Páll
Refactor CUDA ker
n
el use of tables
commit
|
commitdiff
|
tree
2017-03-17
Szilár
d
Páll
Al
l
ow
b
ypassing OpenCL d
e
v
ice co
m
p
atibili
t
y chec
k
commit
|
commitdiff
|
tree
2017-01-30
Mark Abraham
Fix
m
ulti-d
o
main reruns
commit
|
commitdiff
|
tree
2017-01-05
Berk Hess
F
ix
f
lat-bottom posi
t
ion restraints
+ DD + OpenMP
commit
|
commitdiff
|
tree
2016-12-01
Mark Abraham
A
dd
I
NSTALL-d
e
v to
a
i
d people doi
n
g
u
n
usual builds
commit
|
commitdiff
|
tree
2016-12-01
Aleksei Iupinov
Mov
e
G
PU
a
s
sign
m
ent
functions
i
nt
o
a sep
a
rate file
commit
|
commitdiff
|
tree
2016-11-17
Sz
i
lárd Páll
Corre
c
t
kernel launc
h
bounds for CUDA
sm_60
commit
|
commitdiff
|
tree
2016-11-01
Sz
i
lár
d
P
áll
Merg
e
"
M
e
r
g
e b
r
a
nch
release-2
0
16"
commit
|
commitdiff
|
tree
2016-10-26
S
zilárd Pá
l
l
Ad
d
GMX_
D
ISABL
E
_
G
PU_TIMING
e
nv var
commit
|
commitdiff
|
tree
2016-10-09
Szilárd Páll
C
o
rrect ker
n
el
l
aunch bou
n
d
s
for CUDA sm_60
commit
|
commitdiff
|
tree
2016-09-22
Berk Hes
s
Fix g
c
c warning
i
n
AlignedAllocator
commit
|
commitdiff
|
tree
2016-08-24
Mark Abraham
Remove hacks for outdated BlueGene sup
p
ort
commit
|
commitdiff
|
tree
2016-07-05
S
zilárd Páll
Document GMX_GPU_APPLI
C
ATION
_
CLOCKS
commit
|
commitdiff
|
tree
2016-06-08
Mark Abraha
m
Merge branch releas
e
-
5
-1 i
n
to re
l
e
a
s
e-2016
commit
|
commitdiff
|
tree
2016-06-03
Vedra
n
Miletić
Write OpenCL
b
uild log prior to checkin
g
bui
l
d s
t
a
tus
commit
|
commitdiff
|
tree
2016-05-10
B
e
rk Hess
Fix
CUD
A
shmem bug
commit
|
commitdiff
|
tree
2016-05-06
Be
r
k Hess
O
p
enMP par
a
llelization
f
or pu
l
l
commit
|
commitdiff
|
tree
2016-04-26
Vedra
n
M
iletić
Disable CUDA profiler w
h
en using
OpenCL
commit
|
commitdiff
|
tree
2016-04-26
S
zilár
d
P
á
l
l
Fix Op
e
n
CL asse
r
tion
commit
|
commitdiff
|
tree
2016-04-13
Szilárd Páll
Spelling fi
x
e
s
commit
|
commitdiff
|
tree
2016-04-13
Szilárd Páll
Do not create emp
t
y ma
n
/man7 directory
commit
|
commitdiff
|
tree
2016-04-04
Sz
i
lá
r
d
Pá
l
l
Mark
m
o
r
e variables as advanced
commit
|
commitdiff
|
tree
2016-03-31
Szilárd Páll
Fix multiple tMPI
r
a
n
ks per OpenCL device
commit
|
commitdiff
|
tree
2016-03-22
Berk
He
s
s
Av
o
i
d
assertion fai
l
ure in
p
me_lo
a
dbal_d
o
commit
|
commitdiff
|
tree
2016-03-05
Mar
k
Abrah
a
m
Add SETT
L
E
u
ni
t
tests
commit
|
commitdiff
|
tree
2016-02-17
S
z
il
á
rd P
á
ll
reintr
o
duce
s
upercl interaction
mask constant
commit
|
commitdiff
|
tree
2016-02-17
Szil
á
rd
P
áll
c
hange ma
c
ros to c
o
nstants in GPU code
commit
|
commitdiff
|
tree
2016-02-15
Szi
l
árd Pál
l
All
o
w
GMX
_
NB_MIN_CI
=
0
t
o be passed
commit
|
commitdiff
|
tree
2016-02-11
S
zil
á
rd
P
áll
Re-enable LJ-PME + Lorentz-Berthelot on GPUs
commit
|
commitdiff
|
tree
2016-02-06
Szilard Pall
U
s
e cudaLau
n
chKe
r
nel with C
U
DA 7
.
0 and
l
ater
commit
|
commitdiff
|
tree
2016-01-20
S
z
ilárd
P
áll
M
erge rem
o
te-tracking
b
ranch 'origin/release-5-1'
i
n
to
.
.
.
commit
|
commitdiff
|
tree
2016-01-05
Sz
i
lard Pa
l
l
remove dup
l
ic
a
te macros and enable Wunde
f
in
CU
D
A
commit
|
commitdiff
|
tree
2015-11-01
Sz
i
l
a
rd Pall
Fix bu
g
in cycle su
b
counter management
commit
|
commitdiff
|
tree
2015-03-11
Berk
Hess
Re
d
u
c
ed co
s
t of
B
eren
d
sen pres
s
ure
c
o
u
pling
commit
|
commitdiff
|
tree
2015-01-16
Szilard Pall
Improve
a
nd clari
f
y mdrun
b
ehavior with nst
e
p
s
<0
commit
|
commitdiff
|
tree
2014-09-26
Szilárd Páll
Fix incorre
c
t ass
e
rtion statement
commit
|
commitdiff
|
tree
2014-09-09
S
zilárd
Páll
Fix
m
alfo
r
m
e
d C
U
DA versi
o
n macro check
commit
|
commitdiff
|
tree
2014-07-27
R
o
l
and Schulz
Rem
o
ve
i
ndividu
a
l
c
uda libraries
commit
|
commitdiff
|
tree
2014-06-17
B
erk Hess
U
p
dated m
d
run -npme
d
ocumentation
commit
|
commitdiff
|
tree
2014-05-24
Rossen
A
postolov
Allow trjconv to keep some
b
ox dime
n
si
o
ns unchanged
.
commit
|
commitdiff
|
tree
2014-02-28
Szilard Pall
Improved CU
D
A n
o
n-bonded kernel performance
commit
|
commitdiff
|
tree
2013-01-19
Roland
Schulz
Fix AVX double
c
ompi
l
e
e
rror
commit
|
commitdiff
|
tree
2013-01-17
Szilárd
P
á
l
l
use the compil
e
r
versio
n
pr
o
vid
e
d
b
y
C
Make >=2
.
8
.
9
commit
|
commitdiff
|
tree
2013-01-17
Szilár
d
Páll
note the re
a
s
on for a
u
to
-
d
isab
l
i
ng GP
U
s
u
pport in
C
Make
commit
|
commitdiff
|
tree
2013-01-17
Szilárd Pál
l
c
l
ar
i
fy wordi
n
g of GPU drive
r
-rel
a
t
e
d notes
commit
|
commitdiff
|
tree
2013-01-15
Szilárd Páll
disable OpenMP with all OS X gcc 4
.
2-based compilers
commit
|
commitdiff
|
tree
2012-11-18
R
o
land Sc
h
ulz
F
i
x
GMX_TEST_CFL
A
G
b
ug wi
t
h acce
l
e
r
ation
flags
commit
|
commitdiff
|
tree
2012-11-18
Roland Schulz
Fix bu
g
s in gmxCFlags
commit
|
commitdiff
|
tree
2012-10-25
Szilárd
P
á
l
l
fix false posit
i
v
e gcc
4
.
7 warning
i
n
l
ibx
d
rf
commit
|
commitdiff
|
tree