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Second beta release of 2018
2017-12-11
Ma
r
k Abraham
S
e
con
d
beta
r
elease of 2018
commit
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commitdiff
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tree
2017-12-11
Mark A
b
raham
Leave NVML u
s
e off
by default
commit
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commitdiff
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tree
2017-12-11
Mark Ab
r
aham
Check for G
P
U detection sup
p
or
t
before detecting
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Consume
a
n
y
err
o
r prod
u
c
ed during
G
P
U de
t
ection
commit
|
commitdiff
|
tree
2017-12-11
Mark Abra
h
am
Avoid si
g
ne
d
-ove
r
flow w
a
rning with gcc 7
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
R
emove
SIMD
s
hift
oper
a
t
o
rs
commit
|
commitdiff
|
tree
2017-12-08
Mark Abr
a
ham
Refine ulp tolerances for
some more ewald tests
commit
|
commitdiff
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tree
2017-12-05
Mark
Abr
a
h
am
Fi
x
m
d
run -nb auto -pme auto when GP
U
s are absent
commit
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commitdiff
|
tree
2017-12-05
M
ark Abraham
Upda
t
e
t
e
sting
to
i
n
c
lude
c
make
3
.
10
.
0
commit
|
commitdiff
|
tree
2017-12-04
Mark Abraham
Fix fr
e
e_gpu
commit
|
commitdiff
|
tree
2017-12-04
Mark A
b
raham
F
ix
unused varia
b
l
es in CPU
pruni
n
g ke
r
nels
commit
|
commitdiff
|
tree
2017-12-04
Mark Ab
r
aham
Merge b
r
anch release-2016 in
t
o release-2018
commit
|
commitdiff
|
tree
2017-12-03
Mark
Abraham
Fix
fft5d
p
inning
commit
|
commitdiff
|
tree
2017-11-28
Mark Abr
a
ham
GROMACS 2018 first beta
r
elease
commit
|
commitdiff
|
tree
2017-11-24
Ma
r
k Ab
r
aha
m
U
pdate d
e
velop
e
r guide
commit
|
commitdiff
|
tree
2017-11-24
Ma
r
k
Abraham
Act
i
vate PME on GPUs
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraham
Separa
t
e management of GPU
contexts fr
o
m modules
commit
|
commitdiff
|
tree
2017-11-24
Ma
r
k A
b
raham
Add PME int
e
g
ration
test
commit
|
commitdiff
|
tree
2017-11-24
Mark A
b
raham
Ex
t
end t
a
sk assignment code
commit
|
commitdiff
|
tree
2017-11-21
M
a
rk A
b
raham
Use
m
uch less PaddedRVe
c
Vector and
more Arra
y
R
e
f of
.
.
.
commit
|
commitdiff
|
tree
2017-11-21
Mark Abr
a
ham
Suppo
r
t pinning
i
n HostAllo
c
ator
commit
|
commitdiff
|
tree
2017-11-20
Mark Abra
h
am
Fix
ni
g
htly matrix co
n
fig
commit
|
commitdiff
|
tree
2017-11-19
Mark Abra
h
am
Fix Fin
d
CUDA
.
c
make for -Wundef
commit
|
commitdiff
|
tree
2017-11-17
Mark A
b
raham
Use HostA
l
locationPolicy for chargeA
commit
|
commitdiff
|
tree
2017-11-17
Mar
k
A
b
r
ah
a
m
Ad
d
ch
e
c
k
in
g
fun
c
tion for whether a buff
e
r is pinned
commit
|
commitdiff
|
tree
2017-11-17
Mark Abr
a
ham
Improve
handl
i
ng o
f
PME GPU force buffer
commit
|
commitdiff
|
tree
2017-11-10
M
ark Abraham
I
m
port cmake Modules/F
i
ndCUDA
.
cmake
commit
|
commitdiff
|
tree
2017-11-09
Mark Abraham
Prep
a
red t_mdato
m
s for using vector
commit
|
commitdiff
|
tree
2017-11-09
Mark
Abraha
m
Introduce Ho
s
tAllocati
o
nPolicy
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraham
Re
f
orm gmx_pme
_
pp a
l
loc
a
nd use vector
commit
|
commitdiff
|
tree
2017-11-07
M
a
rk Abraham
Introduce gmxo
p
encl
.
h
commit
|
commitdiff
|
tree
2017-11-07
Mark Ab
r
aham
Test clang on
A
R
M in
n
ightl
y
m
a
trix
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraham
Impro
v
e
PME includes
commit
|
commitdiff
|
tree
2017-11-03
Mark
A
braham
Mer
g
e "Merge br
a
nc
h
release-2016"
commit
|
commitdiff
|
tree
2017-11-02
Mark Abraham
Me
r
ge
b
ranch release-
2
016
commit
|
commitdiff
|
tree
2017-11-01
Mark Abraham
Fix thre
a
d-MPI
r
a
nk choice for ori
e
ntation restraints
commit
|
commitdiff
|
tree
2017-11-01
Mar
k
Abraham
Impr
o
ve handlin
g
of GPU IDs
commit
|
commitdiff
|
tree
2017-10-31
M
a
rk Abraha
m
Update
trea
t
ment of GPU co
m
patibi
l
it
y
data
s
tr
u
cture
commit
|
commitdiff
|
tree
2017-10-30
Mark Ab
r
aha
m
Fix a
n
d upda
t
e
hw_
i
nfo
commit
|
commitdiff
|
tree
2017-10-27
Mark
A
brah
a
m
Fix hw detection more
commit
|
commitdiff
|
tree
2017-10-26
M
a
r
k Abraham
Make release matrix work again
commit
|
commitdiff
|
tree
2017-10-26
M
a
rk Abraha
m
New quote
commit
|
commitdiff
|
tree
2017-10-25
Mark Abraham
Teach
t
he copyright
c
hecker about template
.
c
p
p
commit
|
commitdiff
|
tree
2017-10-20
M
a
rk Abraham
Clarify docs for Fmax in
E
M
commit
|
commitdiff
|
tree
2017-10-20
Mark Abraham
M
e
r
ge branch release-2016
commit
|
commitdiff
|
tree
2017-10-16
M
ark Abra
h
am
Merg
e
branch releas
e
-2016
commit
|
commitdiff
|
tree
2017-10-13
Mark Abraham
U
p
da
t
e tests for C++11 compiler and standard
l
ibrary
commit
|
commitdiff
|
tree
2017-10-13
Mark Abraham
Fix
c
puinfo on clang +
n
on-x86
commit
|
commitdiff
|
tree
2017-10-11
Mark Abr
a
ham
Introd
u
ced header for
c
o
mmunication
t
o/from PM
E
r
a
nk
s
commit
|
commitdiff
|
tree
2017-10-11
M
ark Abraham
Cl
e
a
n
ed up ewaldcoeff for P
M
E
-
only ranks
commit
|
commitdiff
|
tree
2017-10-11
Mark Abrah
a
m
Use clang-5 in Jenkins
commit
|
commitdiff
|
tree
2017-10-07
Mark
A
br
a
ham
Tell c
p
pch
e
c
k t
h
a
t
.
cpp and
.
cu
files ar
e
c++
commit
|
commitdiff
|
tree
2017-10-05
Mark Ab
r
aham
Continue removing
-
nb
g
pu_cpu
commit
|
commitdiff
|
tree
2017-10-04
Mark Abrah
a
m
Enable
group-sch
e
me SIMD
w
i
th G
M
X_SIMD=
A
VX2_128
commit
|
commitdiff
|
tree
2017-10-03
Mar
k
Abraham
Introduce an
d
use
A
lignedAl
l
oc
a
tion
P
olicy
commit
|
commitdiff
|
tree
2017-09-19
Mark
A
braham
Update t
e
s
ting matrices to test wit
h
(lates
t
) icc-18
commit
|
commitdiff
|
tree
2017-09-17
Mark Abraha
m
M
erge branch r
e
lease
-
2016
commit
|
commitdiff
|
tree
2017-09-15
Mark
A
braham
Express intent of
m
a
trix release build types explic
i
tly
commit
|
commitdiff
|
tree
2017-09-15
Mark Abraha
m
Bumped patch ve
r
sion f
o
r
n
e
x
t
rele
a
s
e
commit
|
commitdiff
|
tree
2017-09-15
Mark Abraha
m
Version 20
1
6
.
4
commit
|
commitdiff
|
tree
2017-09-14
Mark Abraham
Form taskassignm
e
nt mod
u
le
commit
|
commitdiff
|
tree
2017-09-14
Ma
r
k Abr
a
ham
F
i
x c
o
m
p
at module
d
efini
t
i
o
n
commit
|
commitdiff
|
tree
2017-09-12
Mark Abraham
Me
r
ge
b
ranch release-2016
commit
|
commitdiff
|
tree
2017-09-07
M
a
rk Abraham
Introduc
e
typ
e
-safe GPU emulat
i
on
v
ari
a
bles
commit
|
commitdiff
|
tree
2017-09-07
Mark Abraham
E
n
a
ble
g
roup-scheme
S
IMD kernels
o
n recent AVX extension
s
commit
|
commitdiff
|
tree
2017-09-06
Mark Abraham
Prepare
Verlet sc
h
eme later in runner
commit
|
commitdiff
|
tree
2017-09-05
Mar
k
Abraham
Fixes for S
o
laris
commit
|
commitdiff
|
tree
2017-09-05
M
ark Abraham
Fix use
o
f
GPU infor
m
ation for th
r
ead-
M
PI setup
commit
|
commitdiff
|
tree
2017-09-03
M
a
rk Ab
r
aham
Fix compile
r
fl
a
g
s for using MKL
commit
|
commitdiff
|
tree
2017-09-03
Mark Ab
r
aham
Mer
g
e branch release-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-08-25
Mark Abraham
Fi
x
flat
-
botto
m
ed position res
t
raints with multiple
.
.
.
commit
|
commitdiff
|
tree
2017-08-23
Mark Abraham
Stopped chec
k
point influencing para
l
lelism setup
commit
|
commitdiff
|
tree
2017-08-22
Mark
Abraham
Run GPU
detection
e
ven for mdr
u
n -n
b
cpu
commit
|
commitdiff
|
tree
2017-08-22
Mark Abraham
Fixed thread-MPI
with non-default -npme
commit
|
commitdiff
|
tree
2017-08-22
M
a
rk
A
b
raham
Fix missing decl
a
r
a
tion of GMX_UNUSED_
V
A
L
UE
commit
|
commitdiff
|
tree
2017-08-22
M
a
rk
Abr
a
ham
Merge branch release-
2
016
commit
|
commitdiff
|
tree
2017-08-21
Mark A
b
raham
Mov
e
d increase_
n
s
tlist() to nbnxn_tunin
g
.
h
commit
|
commitdiff
|
tree
2017-08-21
Mark Abrah
a
m
Fix compilat
i
on issues with AR
M
SIMD
commit
|
commitdiff
|
tree
2017-08-17
Mark Abra
h
am
R
e
place cons
i
stency checking with
a
s
sertion
commit
|
commitdiff
|
tree
2017-08-16
Ma
r
k
Abraham
Parse user-supplied
G
PU task assi
g
nme
n
t only when needed
commit
|
commitdiff
|
tree
2017-08-16
Mark Abraham
Remov
e
dupli
c
ate GPU no
n
-
usa
g
e
h
i
nt
commit
|
commitdiff
|
tree
2017-08-16
Mark
A
b
r
a
ham
Mo
v
ed log
g
i
n
g
functionali
t
y
i
n
t
o
G
PU usage rep
o
rt
commit
|
commitdiff
|
tree
2017-08-15
Mark Abraham
Merge bra
n
ch r
e
l
e
a
s
e-5
-
1 into release-201
6
commit
|
commitdiff
|
tree
2017-08-15
Ma
r
k Abraha
m
Fix value of
E
w
a
l
d shift
commit
|
commitdiff
|
tree
2017-08-10
Mark Ab
r
a
h
am
Clarify data fl
o
w in G
P
U ta
s
k assignment
commit
|
commitdiff
|
tree
2017-08-07
M
a
rk
A
braham
Fix include
d
epen
d
ency for g
e
tenv
commit
|
commitdiff
|
tree
2017-08-07
M
a
rk
A
braham
S
i
mpli
f
ie
d
handling of GPU device IDs
commit
|
commitdiff
|
tree
2017-08-06
Mark A
b
raham
Simpl
i
f
y
r
e
source-division eff
i
cie
n
c
y check
commit
|
commitdiff
|
tree
2017-08-06
M
a
rk Abraham
Split printhardware from
detecth
a
rdware
commit
|
commitdiff
|
tree
2017-08-06
Mar
k
Abraham
Decouple
task assignment from task exe
c
u
t
ion
commit
|
commitdiff
|
tree
2017-08-06
Mark
A
braham
Remov
e
d
u
nused host-side allocat
i
on
code
commit
|
commitdiff
|
tree
2017-08-04
Mark Ab
r
a
ham
Stop usin
g
hwinfo_g for reporting code
commit
|
commitdiff
|
tree
2017-08-03
Mark
Abraham
Removed unus
e
d include stateme
n
ts
commit
|
commitdiff
|
tree
2017-08-01
Mar
k
A
braham
Intr
o
du
c
ed Md
r
u
nner
h
i
g
h-level class
commit
|
commitdiff
|
tree
2017-07-27
Mark
A
braham
E
nhance
cmake and r
e
l
eng handling of GMX_USE_RDTS
C
P
commit
|
commitdiff
|
tree
2017-07-24
Mark Abraham
Sepa
r
ated responsibility for
c
o
nsistency
c
h
ecking
commit
|
commitdiff
|
tree
2017-07-24
Mar
k
Abraham
Remove unnecess
a
ry G
P
U
ch
e
cking code
commit
|
commitdiff
|
tree
2017-07-20
Ma
r
k Abr
a
ham
Cl
e
aned up b
U
seGpu in runner
commit
|
commitdiff
|
tree
2017-07-20
Ma
r
k Abraham
Stop duplicate print
i
n
g
of d
e
tected GPUs
commit
|
commitdiff
|
tree
2017-07-20
Mar
k
Abraham
Fix
use of
GMX_S
I
MD
i
n
own-fftw build
commit
|
commitdiff
|
tree
next