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Activate PME on GPUs
2017-11-24
Mark Abraham
Activa
t
e P
M
E on GPUs
commit
|
commitdiff
|
tree
2017-11-24
Mark Abra
h
am
Sepa
r
a
t
e
m
a
n
agement o
f
GP
U
contexts f
r
om modules
commit
|
commitdiff
|
tree
2017-11-24
Mar
k
A
braham
Add P
M
E integration test
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraham
Extend
t
as
k
assignment c
o
de
commit
|
commitdiff
|
tree
2017-11-21
M
ark Abra
h
am
Use m
u
ch less PaddedRVecVector an
d
mor
e
A
r
rayRef of
.
.
.
commit
|
commitdiff
|
tree
2017-11-21
Mark Abraham
Support
p
inning
i
n HostAllocator
commit
|
commitdiff
|
tree
2017-11-20
M
ar
k
Abra
h
a
m
F
ix n
i
ghtly matrix co
n
f
i
g
commit
|
commitdiff
|
tree
2017-11-19
Mark Abraham
Fix FindCUDA
.
cmake for -Wun
d
ef
commit
|
commitdiff
|
tree
2017-11-17
Mark Abrah
a
m
Use HostA
l
locatio
n
Policy for chargeA
commit
|
commitdiff
|
tree
2017-11-17
Mark Abraham
Add c
h
ec
k
ing function
f
or
w
hether
a
buf
f
er
i
s
p
in
n
ed
commit
|
commitdiff
|
tree
2017-11-17
Ma
r
k Abraham
Improve handling o
f
PME GPU force
b
uffer
commit
|
commitdiff
|
tree
2017-11-10
Mark Ab
r
aham
Import cm
a
ke Modules
/
F
i
ndCUDA
.
c
make
commit
|
commitdiff
|
tree
2017-11-09
Mark
A
braham
Prepared t_mdatoms f
o
r
u
s
i
ng vec
t
or
commit
|
commitdiff
|
tree
2017-11-09
Ma
r
k Abraham
Introduce Host
A
ll
o
cationPolicy
commit
|
commitdiff
|
tree
2017-11-07
M
a
rk Abraha
m
Ref
o
r
m gmx_pm
e
_
p
p alloc and use
vector
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraham
Introduce gmxo
p
encl
.
h
commit
|
commitdiff
|
tree
2017-11-07
Mark Ab
r
a
ham
T
e
s
t
c
l
a
ng on ARM in nightly matrix
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraham
Improve P
M
E inclu
d
es
commit
|
commitdiff
|
tree
2017-11-03
Mark Abraham
Merge "
M
e
r
ge branch release-2016"
commit
|
commitdiff
|
tree
2017-11-02
Mark A
b
r
aham
Merge
b
ranch r
e
le
a
se-20
1
6
commit
|
commitdiff
|
tree
2017-11-01
Mark Abrah
a
m
Fi
x
thread-MPI ran
k
choice f
o
r orientation restraints
commit
|
commitdiff
|
tree
2017-11-01
Mark
Abraham
Improve handl
i
ng of
G
PU IDs
commit
|
commitdiff
|
tree
2017-10-31
Mark Abraham
Upd
a
te t
r
e
a
t
m
ent
o
f
GPU co
m
p
a
tibility data structure
commit
|
commitdiff
|
tree
2017-10-30
M
a
rk Abraham
Fix a
n
d
upda
t
e hw_info
commit
|
commitdiff
|
tree
2017-10-27
Mark Abraham
Fix hw detect
i
on more
commit
|
commitdiff
|
tree
2017-10-26
Mark
Abraham
M
ake release
matrix work again
commit
|
commitdiff
|
tree
2017-10-26
Ma
r
k
Abra
h
a
m
New quote
commit
|
commitdiff
|
tree
2017-10-25
Mark Abraham
Teac
h
the cop
y
righ
t
check
e
r
a
bout template
.
cpp
commit
|
commitdiff
|
tree
2017-10-20
Mark Abr
a
ham
C
l
a
rify docs f
o
r Fmax in EM
commit
|
commitdiff
|
tree
2017-10-20
Mark Ab
r
aham
M
e
rg
e
branch release-2016
commit
|
commitdiff
|
tree
2017-10-16
Mark A
b
raham
Merge branch
rel
e
ase-2016
commit
|
commitdiff
|
tree
2017-10-13
Mark Abraham
Upd
a
te tests for C+
+
11 compiler a
n
d
stand
a
r
d library
commit
|
commitdiff
|
tree
2017-10-13
Mark A
b
raham
Fix cp
u
info
o
n
c
lang + non-x
8
6
commit
|
commitdiff
|
tree
2017-10-11
M
a
rk Abr
a
ham
Introduced h
e
ader
f
or
c
o
m
municat
i
on to/from PME
ranks
commit
|
commitdiff
|
tree
2017-10-11
M
ark Ab
r
aham
Cleaned up
ewaldcoeff
for PME-onl
y
r
a
nks
commit
|
commitdiff
|
tree
2017-10-11
Mark Abraham
Use clang
-
5
in Jenkins
commit
|
commitdiff
|
tree
2017-10-07
Mark Abraham
T
ell
c
p
p
c
h
eck t
h
at
.
cpp and
.
cu files
a
re c++
commit
|
commitdiff
|
tree
2017-10-05
Mark Abrah
a
m
Continue removin
g
-
n
b gpu_cpu
commit
|
commitdiff
|
tree
2017-10-04
M
a
rk Abrah
a
m
Enable group-
s
ch
e
me SIMD wi
t
h GMX_
S
IMD=A
V
X2_128
commit
|
commitdiff
|
tree
2017-10-03
Mark
A
b
raham
Introduc
e
a
nd use Alig
n
edA
l
locationPolicy
commit
|
commitdiff
|
tree
2017-09-19
M
a
r
k
A
br
a
ham
Updat
e
testing
m
a
t
rices to
test
w
it
h
(latest) icc-18
commit
|
commitdiff
|
tree
2017-09-17
Mar
k
Abraham
Merge branch release-20
1
6
commit
|
commitdiff
|
tree
2017-09-15
Ma
r
k
Abraham
Express intent of matrix release build
t
ype
s
explic
i
tl
y
commit
|
commitdiff
|
tree
2017-09-15
Ma
r
k
A
braham
Bu
m
p
e
d patch v
e
rsio
n
f
o
r nex
t
release
commit
|
commitdiff
|
tree
2017-09-15
Mark Abraham
Versi
o
n
2016
.
4
commit
|
commitdiff
|
tree
2017-09-14
Mark Abraham
Form taska
s
s
i
gnment mod
u
le
commit
|
commitdiff
|
tree
2017-09-14
Mar
k
Abraham
Fix compa
t
modul
e
definition
commit
|
commitdiff
|
tree
2017-09-12
Mark
A
bra
h
am
Merge branch
r
e
l
ease-2016
commit
|
commitdiff
|
tree
2017-09-07
Mark Abraham
Introduce
type
-
safe GPU emul
a
t
i
on
v
ariable
s
commit
|
commitdiff
|
tree
2017-09-07
M
ark Abrah
a
m
Enable
g
roup-scheme SI
M
D kernels on
r
e
c
ent AVX ex
t
ensions
commit
|
commitdiff
|
tree
2017-09-06
Mar
k
Abraham
P
r
e
pare Verlet sch
e
me later in ru
n
ner
commit
|
commitdiff
|
tree
2017-09-05
M
ar
k
Abraham
F
i
x
e
s for Solaris
commit
|
commitdiff
|
tree
2017-09-05
Mark Abraha
m
Fix use
o
f GPU
informatio
n
for thread-MP
I
setup
commit
|
commitdiff
|
tree
2017-09-03
Mark Abraham
Fix c
o
mpiler fla
g
s
f
or
u
sin
g
M
K
L
commit
|
commitdiff
|
tree
2017-09-03
Mark Abraham
Merge branch rele
a
se-5-1 into rele
a
se
-
2016
commit
|
commitdiff
|
tree
2017-08-25
M
a
rk Abraham
Fi
x
f
lat-b
o
ttomed position restraints w
i
th multiple
.
.
.
commit
|
commitdiff
|
tree
2017-08-23
Mark A
b
raham
S
t
opped checkp
o
i
nt influencing parallelism setup
commit
|
commitdiff
|
tree
2017-08-22
Mark A
b
raham
Run GPU detectio
n
even for mdrun
-
nb c
p
u
commit
|
commitdiff
|
tree
2017-08-22
Mark Abraham
Fixed thread-
M
PI with non-defau
l
t -npme
commit
|
commitdiff
|
tree
2017-08-22
Mark
A
bra
h
am
Fix missing
declaration of GMX_UNUSED_VALUE
commit
|
commitdiff
|
tree
2017-08-22
Mark
A
b
raham
Merge
b
ranch r
e
lease-2016
commit
|
commitdiff
|
tree
2017-08-21
Mark Abraham
Moved
i
ncrease_nstlist() to
n
b
nxn_tuning
.
h
commit
|
commitdiff
|
tree
2017-08-21
M
a
rk Abraham
Fix co
m
pilat
i
on
iss
u
es with
A
R
M
SI
M
D
commit
|
commitdiff
|
tree
2017-08-17
M
ark Abraha
m
R
e
pla
c
e
consistency check
i
n
g
wi
t
h asse
r
tion
commit
|
commitdiff
|
tree
2017-08-16
Mark Abraha
m
P
ars
e
user-supplied GPU task assignment on
l
y when needed
commit
|
commitdiff
|
tree
2017-08-16
Mark A
b
raham
R
e
move
d
uplicate
G
P
U
n
o
n
-
u
s
a
ge hint
commit
|
commitdiff
|
tree
2017-08-16
Mark Abraham
Mo
v
ed
l
o
g
gi
n
g fu
n
ctionality
into GPU usag
e
report
commit
|
commitdiff
|
tree
2017-08-15
Mark
A
braham
Me
r
ge branch release-5-1 into r
e
lease-2016
commit
|
commitdiff
|
tree
2017-08-15
Mark
A
braham
Fi
x
v
a
lue of
Ewald shift
commit
|
commitdiff
|
tree
2017-08-10
Mark
A
braham
C
l
a
rify data f
l
o
w
i
n
G
P
U ta
s
k
ass
i
gnment
commit
|
commitdiff
|
tree
2017-08-07
M
a
r
k Abraham
Fix
i
n
cl
u
d
e dependency for getenv
commit
|
commitdiff
|
tree
2017-08-07
Mark Abraha
m
Simplif
i
ed handl
i
ng of G
P
U device IDs
commit
|
commitdiff
|
tree
2017-08-06
Mark Abr
a
h
am
Simp
l
ify r
e
source-divis
i
on efficie
n
cy
c
h
ec
k
commit
|
commitdiff
|
tree
2017-08-06
M
ark Abra
h
am
Sp
l
it printhard
w
are fro
m
detecthard
w
are
commit
|
commitdiff
|
tree
2017-08-06
Mark Abra
h
am
Decouple task assignm
e
nt f
r
om task
e
x
ecution
commit
|
commitdiff
|
tree
2017-08-06
Mark
A
braham
R
emov
e
d unused host
-
side allocation code
commit
|
commitdiff
|
tree
2017-08-04
Mar
k
Abraham
S
top
u
sing hwin
f
o_g
f
or report
i
ng
c
ode
commit
|
commitdiff
|
tree
2017-08-03
Mark Abraham
Removed un
u
sed incl
u
de s
t
at
e
ments
commit
|
commitdiff
|
tree
2017-08-01
M
a
rk
A
b
raham
Introduced Mdrunner
h
igh-level class
commit
|
commitdiff
|
tree
2017-07-27
Mark Abrah
a
m
E
n
hance
cma
k
e and
r
eleng han
d
ling of GM
X
_USE_RDTSCP
commit
|
commitdiff
|
tree
2017-07-24
Mark Abraha
m
S
epa
r
at
e
d r
e
spo
n
sibili
t
y for consis
t
ency checking
commit
|
commitdiff
|
tree
2017-07-24
Mar
k
A
b
r
aham
Remove
u
nnecessary GPU
c
h
e
cking code
commit
|
commitdiff
|
tree
2017-07-20
Mark Abrah
a
m
Cleaned u
p
b
UseGpu in runner
commit
|
commitdiff
|
tree
2017-07-20
Mark
Abrah
a
m
Stop duplicate p
r
inti
n
g of detect
e
d GPUs
commit
|
commitdiff
|
tree
2017-07-20
Mark Abraha
m
Fix use
of GMX_S
I
MD in own
-
fftw build
commit
|
commitdiff
|
tree
2017-07-19
Mark Abraham
Made post-s
u
b
m
it config t
o
test c
l
ang+openmp
.
commit
|
commitdiff
|
tree
2017-07-19
Ma
r
k Abraham
Improve CMake impl
e
me
n
tat
i
on for
GMX_SIMD
commit
|
commitdiff
|
tree
2017-07-18
Mark Abra
h
am
Con
v
erted
so
m
e const po
i
nte
r
s
in
t
o cons
t
refe
r
ences
.
.
.
commit
|
commitdiff
|
tree
2017-07-18
Mark Abraham
Eliminat
e
d pic
k
_nbnx
n
_resources
commit
|
commitdiff
|
tree
2017-07-14
Mark Abraham
Implement
e
d grompp -po
f
or op
t
ions-sty
l
e
m
d
p h
a
nd
l
in
g
commit
|
commitdiff
|
tree
2017-07-14
Mark Abraha
m
Cle
a
n up cmake
b
u
il
d
host detection
commit
|
commitdiff
|
tree
2017-07-13
Mark Abraham
Cl
e
an up
g
mx_
m
drun()
commit
|
commitdiff
|
tree
2017-07-13
Mark Abraham
Clean
e
d
u
p
mdrunner_
s
tart_threads
commit
|
commitdiff
|
tree
2017-07-13
Mar
k
Abra
h
am
More u
p
da
t
es to tes
t
in
g
ma
t
rix
commit
|
commitdiff
|
tree
2017-07-07
M
ar
k
Abraham
Ref
a
ctor err
o
r h
a
nd
l
ing
in init_gpu
commit
|
commitdiff
|
tree
2017-07-06
Ma
r
k Abraham
Simplify
g
m
x_gpu_opt
_
t
commit
|
commitdiff
|
tree
2017-07-04
Mar
k
Abraha
m
Clean up pick
_
nbnxn_res
o
urces
commit
|
commitdiff
|
tree
2017-07-01
Mark Abraha
m
Cleaned up GPU emulation logic
commit
|
commitdiff
|
tree
2017-06-28
Mark Abr
a
ham
Cleaned up h
i
gh-level
boolean var
i
able naming
commit
|
commitdiff
|
tree
2017-06-28
Mark
A
braham
Fix specifica
t
ion fo
r
gcc-6
commit
|
commitdiff
|
tree
next