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Fix mdrun -nb auto -pme auto when GPUs are absent
2017-12-05
M
a
rk Abraham
Fix m
d
run -nb aut
o
-pme auto when
G
PUs are absent
commit
|
commitdiff
|
tree
2017-12-05
Mark Abraham
Upd
a
te testing to include cmak
e
3
.
1
0
.
0
commit
|
commitdiff
|
tree
2017-12-04
Mark Abra
h
am
Fix
f
ree_gpu
commit
|
commitdiff
|
tree
2017-12-04
Ma
r
k Abrah
a
m
F
ix un
u
se
d
va
r
iables in C
P
U
p
r
uni
n
g kernels
commit
|
commitdiff
|
tree
2017-12-04
Ma
r
k Abraham
Me
r
ge branch r
e
lease-2
0
16
in
t
o
release-2018
commit
|
commitdiff
|
tree
2017-12-03
M
ar
k
Abraham
F
i
x fft5d pinning
commit
|
commitdiff
|
tree
2017-11-28
Mark Ab
r
aham
GROMACS 2018 firs
t
beta release
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraham
U
p
d
a
te
developer gu
i
de
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraham
Activate PME on GPUs
commit
|
commitdiff
|
tree
2017-11-24
M
a
rk
A
b
raham
Sep
a
rate management of GPU context
s
from modu
l
e
s
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraham
Add PME i
n
tegration test
commit
|
commitdiff
|
tree
2017-11-24
Mark Abrah
a
m
Extend tas
k
assignment code
commit
|
commitdiff
|
tree
2017-11-21
Mark A
b
ra
h
am
Use m
u
ch les
s
Padde
d
RVecVe
c
t
o
r
and more ArrayRef
of
.
.
.
commit
|
commitdiff
|
tree
2017-11-21
Mark Abraham
Su
p
port pinning in Host
A
llocator
commit
|
commitdiff
|
tree
2017-11-20
M
a
rk Abr
a
ham
Fix
n
ightly matrix config
commit
|
commitdiff
|
tree
2017-11-19
Mark Abr
a
h
a
m
F
i
x FindCUDA
.
cm
a
ke
f
or -Wun
d
ef
commit
|
commitdiff
|
tree
2017-11-17
Ma
r
k Abraham
U
s
e HostAllocationPolicy
for chargeA
commit
|
commitdiff
|
tree
2017-11-17
M
a
r
k Abr
a
ham
A
d
d
checking
fu
n
c
t
ion for w
h
ether a buf
f
er
i
s pinned
commit
|
commitdiff
|
tree
2017-11-17
Mark Abraham
Imp
r
ove handling of PME GPU force buffer
commit
|
commitdiff
|
tree
2017-11-10
Mark Abraham
I
mport
c
ma
k
e
Modules/F
i
ndCUDA
.
cma
k
e
commit
|
commitdiff
|
tree
2017-11-09
Mark A
b
raham
P
r
e
p
ared
t_m
d
atoms fo
r
u
s
ing vector
commit
|
commitdiff
|
tree
2017-11-09
Mar
k
Abraha
m
Introduce HostAllocatio
n
Policy
commit
|
commitdiff
|
tree
2017-11-07
Mark A
b
raham
Reform g
m
x_pm
e
_pp allo
c
an
d
use vector
commit
|
commitdiff
|
tree
2017-11-07
M
ark Abra
h
am
Intr
o
duce gmxopencl
.
h
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraham
Test clang on ARM in n
i
ghtly matrix
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraha
m
Improve PME includes
commit
|
commitdiff
|
tree
2017-11-03
Mark Abraham
M
e
rge "Merge b
r
an
c
h release-20
1
6"
commit
|
commitdiff
|
tree
2017-11-02
M
ark
Abraha
m
Merge branch release
-
2016
commit
|
commitdiff
|
tree
2017-11-01
Mark Abra
h
am
Fix thre
a
d-M
P
I
rank
c
hoice for orientation restraints
commit
|
commitdiff
|
tree
2017-11-01
Ma
r
k
Abrah
a
m
I
m
prov
e
handling of GPU IDs
commit
|
commitdiff
|
tree
2017-10-31
Mark Abraham
Update t
r
eatment of GP
U
compa
t
ibility data structure
commit
|
commitdiff
|
tree
2017-10-30
Mark
Ab
r
aham
F
i
x
and update
hw_i
n
fo
commit
|
commitdiff
|
tree
2017-10-27
Mark Abraham
F
ix hw de
t
e
c
tion more
commit
|
commitdiff
|
tree
2017-10-26
Mark Abraha
m
Make
r
elease matrix work again
commit
|
commitdiff
|
tree
2017-10-26
Mark
Abrah
a
m
New qu
o
te
commit
|
commitdiff
|
tree
2017-10-25
Mark
A
braham
T
e
ach the copyrigh
t
c
h
ecker
about template
.
c
p
p
commit
|
commitdiff
|
tree
2017-10-20
Mark Abraham
Clar
i
fy docs for Fmax in EM
commit
|
commitdiff
|
tree
2017-10-20
M
a
rk Abraham
Merge branch release-201
6
commit
|
commitdiff
|
tree
2017-10-16
Ma
r
k A
b
r
a
ham
Merge
branch release-2016
commit
|
commitdiff
|
tree
2017-10-13
Ma
r
k Abraham
Update t
e
sts for C++
1
1 compiler
a
nd s
t
and
a
rd libra
r
y
commit
|
commitdiff
|
tree
2017-10-13
Mark Abraham
Fix cpui
n
f
o
on
clang + non-x86
commit
|
commitdiff
|
tree
2017-10-11
Mark
A
braham
Introd
u
c
ed
h
e
a
der for communication to/from PME ranks
commit
|
commitdiff
|
tree
2017-10-11
M
a
r
k Abraham
C
leane
d
up
e
w
aldcoeff for PME-
o
n
l
y ranks
commit
|
commitdiff
|
tree
2017-10-11
Ma
r
k Abraha
m
Use clang-5 in Jenk
i
ns
commit
|
commitdiff
|
tree
2017-10-07
Mark Abraham
Tell cppc
h
eck that
.
c
pp
and
.
cu
f
iles are c++
commit
|
commitdiff
|
tree
2017-10-05
Mark A
b
ra
h
am
Co
n
tin
u
e remo
v
ing -nb g
p
u_cp
u
commit
|
commitdiff
|
tree
2017-10-04
Mark Abr
a
ham
Enable group
-
sche
m
e SIMD
w
i
t
h
GMX_SIMD=AVX2_128
commit
|
commitdiff
|
tree
2017-10-03
Mark Abra
h
a
m
Introduce and
u
se Al
i
gnedAllocat
i
o
nPolicy
commit
|
commitdiff
|
tree
2017-09-19
Mark
Abraham
Update te
s
t
ing matrices to test with (latest)
icc-18
commit
|
commitdiff
|
tree
2017-09-17
Mark
A
braha
m
M
e
r
ge
b
ranch
r
eleas
e
-2016
commit
|
commitdiff
|
tree
2017-09-15
Ma
r
k Abraham
Express intent
o
f matri
x
rele
a
se bu
i
l
d
t
ype
s
explicitly
commit
|
commitdiff
|
tree
2017-09-15
Mark Abraham
Bumped patch version for next r
e
le
a
se
commit
|
commitdiff
|
tree
2017-09-15
Mark Abraham
Vers
i
on 2
0
16
.
4
commit
|
commitdiff
|
tree
2017-09-14
Mark Abraham
Form tas
k
a
s
signm
e
nt module
commit
|
commitdiff
|
tree
2017-09-14
M
ar
k
A
b
raham
Fix compa
t
module definit
i
on
commit
|
commitdiff
|
tree
2017-09-12
Mark Abraha
m
Me
r
ge
b
r
a
nch rel
e
a
s
e-2016
commit
|
commitdiff
|
tree
2017-09-07
Mark A
b
rah
a
m
In
t
roduce type-safe
G
PU emulation
v
ariab
l
e
s
commit
|
commitdiff
|
tree
2017-09-07
Mark A
b
raham
Enabl
e
group-scheme SIMD kernels on recent
AVX extensio
n
s
commit
|
commitdiff
|
tree
2017-09-06
Mark Abraham
Prepare Verle
t
scheme later in
ru
n
ner
commit
|
commitdiff
|
tree
2017-09-05
Mar
k
Abraham
F
ixes for Sol
a
ris
commit
|
commitdiff
|
tree
2017-09-05
Mark Ab
r
aham
Fix use
of GPU information f
o
r thread-MPI
s
etup
commit
|
commitdiff
|
tree
2017-09-03
Mark A
b
raham
Fix c
o
mpile
r
f
lags for using MKL
commit
|
commitdiff
|
tree
2017-09-03
Mark
A
braham
M
erge branch rele
a
s
e
-
5-1 into release-2016
commit
|
commitdiff
|
tree
2017-08-25
Mark Ab
r
aha
m
Fix flat-bottom
e
d position restrain
t
s
with mu
l
tip
l
e
.
.
.
commit
|
commitdiff
|
tree
2017-08-23
Mark Abraham
Stopped checkpoi
n
t inf
l
uencing p
a
rallelism setu
p
commit
|
commitdiff
|
tree
2017-08-22
Mark Abraham
Run GPU
d
et
e
ctio
n
e
ven for mdrun -nb
c
pu
commit
|
commitdiff
|
tree
2017-08-22
M
ark Abraham
F
i
xed t
h
r
e
ad-MPI with non-
d
efault -npme
commit
|
commitdiff
|
tree
2017-08-22
Mark A
b
raham
Fix missi
n
g dec
l
arati
o
n
of GMX_
U
NUSED_
V
A
LUE
commit
|
commitdiff
|
tree
2017-08-22
Mark Abraham
M
e
rge
b
ranch release-2016
commit
|
commitdiff
|
tree
2017-08-21
M
ark A
b
ra
h
a
m
Moved incr
e
ase
_
nstlist() to nbnxn_
t
u
ning
.
h
commit
|
commitdiff
|
tree
2017-08-21
Mark
A
brah
a
m
Fix compilation issues with ARM SIMD
commit
|
commitdiff
|
tree
2017-08-17
M
a
rk Abra
h
am
Rep
l
ace con
s
istency checking
w
ith a
s
sertion
commit
|
commitdiff
|
tree
2017-08-16
Mark Abraham
Parse use
r
-s
u
pp
l
ied G
P
U ta
s
k assignment only
w
h
e
n needed
commit
|
commitdiff
|
tree
2017-08-16
Mark A
b
raham
Re
m
ove du
p
lic
a
te
G
PU
non-usage hi
n
t
commit
|
commitdiff
|
tree
2017-08-16
Mark Abraham
Moved l
o
gg
i
ng fun
c
ti
o
nality into GPU u
s
age report
commit
|
commitdiff
|
tree
2017-08-15
Mark Abraham
Merge b
r
anch release-
5
-1 into r
e
lease-2016
commit
|
commitdiff
|
tree
2017-08-15
Mark Ab
r
a
ham
Fix value of Ewal
d
shift
commit
|
commitdiff
|
tree
2017-08-10
Mark Abraham
Clarify data flow
i
n
GPU task
a
s
signment
commit
|
commitdiff
|
tree
2017-08-07
Mark Ab
r
a
h
am
F
i
x i
n
clude dep
e
n
d
e
n
cy
f
o
r getenv
commit
|
commitdiff
|
tree
2017-08-07
Mark Abraham
Simplifie
d
han
d
lin
g
o
f
G
PU device
I
Ds
commit
|
commitdiff
|
tree
2017-08-06
Ma
r
k Abraham
Simplify resou
r
ce-division e
f
ficiency check
commit
|
commitdiff
|
tree
2017-08-06
M
a
rk Abraham
Split printhard
w
are from detecthardware
commit
|
commitdiff
|
tree
2017-08-06
Mark Abraham
D
ecouple t
a
sk assig
n
men
t
f
r
om task exec
u
tion
commit
|
commitdiff
|
tree
2017-08-06
Mark Abraham
Removed u
n
used host
-
s
i
d
e
alloca
t
ion cod
e
commit
|
commitdiff
|
tree
2017-08-04
Mark Ab
r
aham
Stop using h
w
i
nfo
_
g for reporting
c
ode
commit
|
commitdiff
|
tree
2017-08-03
Mark Abraham
Rem
o
ved un
u
sed include statements
commit
|
commitdiff
|
tree
2017-08-01
Mark A
b
raham
Introdu
c
ed Mdrunner high-le
v
e
l class
commit
|
commitdiff
|
tree
2017-07-27
Mark Abraham
Enhance cmake an
d
relen
g
handling of GMX_USE_RDTSCP
commit
|
commitdiff
|
tree
2017-07-24
Mar
k
Abraham
Separated resp
o
n
s
ibility for con
s
i
s
tency checking
commit
|
commitdiff
|
tree
2017-07-24
M
a
rk Abr
a
ham
Remove unnecessa
r
y
GPU chec
k
ing code
commit
|
commitdiff
|
tree
2017-07-20
Mark Abraham
Cle
a
n
ed up
bUseGpu in runner
commit
|
commitdiff
|
tree
2017-07-20
Mark Abra
h
am
St
o
p
duplicate p
r
inting
o
f det
e
cte
d
G
PUs
commit
|
commitdiff
|
tree
2017-07-20
Mark
Abrah
a
m
Fi
x
u
se of GM
X
_
SIMD in own-fft
w
build
commit
|
commitdiff
|
tree
2017-07-19
M
ark
A
braham
Made p
o
st
-
sub
m
it conf
i
g to test
cl
a
ng+openmp
.
commit
|
commitdiff
|
tree
2017-07-19
Mark
A
braham
I
m
prove CMa
k
e
implementation for
GMX_SI
M
D
commit
|
commitdiff
|
tree
2017-07-18
Mark A
b
r
a
h
a
m
Converted som
e
c
onst p
o
i
n
ters into cons
t
references
.
.
.
commit
|
commitdiff
|
tree
2017-07-18
Mark Abraham
El
i
min
a
ted
p
ick_nbnxn_resources
commit
|
commitdiff
|
tree
2017-07-14
Mark
A
braham
Impleme
n
t
e
d grompp
-
po for op
t
ions-style
m
d
p
h
a
ndling
commit
|
commitdiff
|
tree
2017-07-14
Mark Abraham
Clean up cmake build host de
t
ection
commit
|
commitdiff
|
tree
2017-07-13
Mark
Abraham
Cle
a
n u
p
gmx_mdrun()
commit
|
commitdiff
|
tree
next