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mdspan - basic accessor policy
2018-12-20
Christian
B
lau
mdsp
a
n - basic accessor polic
y
commit
|
commitdiff
|
tree
2018-12-20
Christian Bl
a
u
md
s
pan -
mapping for
right layout
commit
|
commitdiff
|
tree
2018-12-04
Christ
i
an Blau
m
d
spa
n
- exten
t
s of m
u
ltidi
m
ensi
o
n
al
array
s
.
commit
|
commitdiff
|
tree
2018-11-22
Christian Blau
mds
p
an -
basic infrastructure
commit
|
commitdiff
|
tree
2018-10-31
P
aul Bauer
Add equation num
b
ers in
re
f
e
r
e
n
ce manual
commit
|
commitdiff
|
tree
2018-09-30
Bernhard
M
.
Wie
d
emann
Do
no
t
gat
h
er CPU,
user and
host info about
t
he buil
d
.
.
.
commit
|
commitdiff
|
tree
2018-08-14
E
r
ik Lindahl
F
ix SIMD anyTrue bug
,
an
d
add better unit te
s
t
commit
|
commitdiff
|
tree
2018-08-06
K
e
vin
B
o
yd
Fi
x
g
m
x solvat
e
topology
u
pdatin
g
commit
|
commitdiff
|
tree
2018-08-04
Kevin Boy
d
Support hwloc 2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-30
Szilárd Pá
l
l
Improve
t
he robustness of
the nvcc CMake check
commit
|
commitdiff
|
tree
2018-07-30
Szilá
r
d Páll
Fix nvcc host compiler
c
hec
k
triggering
commit
|
commitdiff
|
tree
2018-06-07
Paul Bau
e
r
C
h
ange us
e
of t_in
p
file to st
d
::vector
commit
|
commitdiff
|
tree
2018-06-07
P
a
u
l
Bauer
Remove
macros in inp
u
t fil
e
reading
commit
|
commitdiff
|
tree
2018-06-06
Kevi
n
Boyd
Adde
d
to PME on
GPU inform
a
tion in mdru
n
perf
o
rmance
commit
|
commitdiff
|
tree
2018-06-06
Viveca Lindahl
Make sure that the value of awh-nsamples-up
d
ate
is
.
.
.
commit
|
commitdiff
|
tree
2018-06-06
E
rik L
i
ndahl
Use
default CMake path varia
b
les
commit
|
commitdiff
|
tree
2018-06-06
P
a
ul B
a
uer
Fix
PQR file output
commit
|
commitdiff
|
tree
2018-06-06
Erik Lind
a
hl
Bump GMX_BUILD_OWN_FFTW to 3
.
3
.
8
to avoid bugs
commit
|
commitdiff
|
tree
2018-06-05
Mar
k
Ab
r
aha
m
Fixed enemat
w
hen
.
edr had no
matching energy groups
commit
|
commitdiff
|
tree
2018-06-05
M
a
r
k
A
b
raha
m
Improved docs fo
r
gmx
mindist
-
pi
commit
|
commitdiff
|
tree
2018-03-12
Mark
A
braham
Test
g
cc-6 and cuda-9
.
0
commit
|
commitdiff
|
tree
2018-01-05
Er
i
k
Li
n
dahl
T
est
t
hat nvcc/host
c
o
m
pi
l
er combo works
commit
|
commitdiff
|
tree
2018-01-05
E
rik Lin
d
ahl
Make TNG w
r
iting work with
m
ulti
p
le i
d
entical
s
t
e
ps
commit
|
commitdiff
|
tree
2018-01-05
Erik Lin
d
a
hl
Add
A
V
X
_5
1
2 and KNC symbols t
o
F
F
T
W SIMD t
e
s
t
commit
|
commitdiff
|
tree
2018-01-05
Mar
k
Ab
r
aham
Remove F
i
ndC
U
D
A
f
r
om source tarball
commit
|
commitdiff
|
tree
2018-01-03
Mark Abra
h
am
Add cool
q
uote
commit
|
commitdiff
|
tree
2018-01-03
E
rik Lind
a
hl
Fix complexity
f
or large exc
l
usion orders
commit
|
commitdiff
|
tree
2018-01-03
Mark Abraham
F
i
x duplica
t
e warning
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Don't
a
llow multi
p
l
e energy group
s
for GPU
r
uns
commit
|
commitdiff
|
tree
2018-01-02
Erik
L
i
ndahl
D
o
cument re
q
ui
r
ed p
o
sition restrain
t
f
i
les
commit
|
commitdiff
|
tree
2018-01-02
E
rik Lindahl
Allow empty lines in hd
b
files
commit
|
commitdiff
|
tree
2018-01-02
Mark
A
b
r
ah
a
m
Fix
membed by calling the proper mtop fi
n
alizatio
n
.
.
.
commit
|
commitdiff
|
tree
2018-01-01
E
r
ik
L
indahl
Clarify XTC e
r
ror message
commit
|
commitdiff
|
tree
2017-12-29
Mark
Abraha
m
S
e
par
a
te
c
anDetectGpus and fi
n
dGpus futher, and fix
.
.
.
commit
|
commitdiff
|
tree
2017-12-28
R
ol
a
nd Sc
h
ul
z
R
eplace GMX_ALI
G
NED wit
h
ali
g
n
a
s
a
n
d S
I
MD
alignment
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
C
arst
e
n Kutzner
Destr
u
ct M
D
Modules/forc
e
provid
e
rs pri
o
r
t
o calling
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Aleks
e
i Iupinov
Remove potential
l
y wrong
"
per user req
u
e
s
t"
note from
.
.
.
commit
|
commitdiff
|
tree
2017-12-15
R
o
land
S
chulz
R
e
move incor
r
e
ct/
m
islea
d
ing OpenMP m
e
ssage
commit
|
commitdiff
|
tree
2017-12-15
Roland Schulz
Revert "Use table Ewa
l
d
for Skylake"
commit
|
commitdiff
|
tree
2017-12-15
Mark Abraha
m
Make OpenCL
impl
e
menta
t
ion of gpu_utils
t
es
t
s co
n
form
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraham
Avo
i
d confusing message at end o
f
non-dynamica
l
r
uns
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraham
Fix return values of frame-rea
d
in
g
functions
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraham
Make AVX-512 C
M
ake detc
t
ion
work
commit
|
commitdiff
|
tree
2017-12-14
Paul Baue
r
Remove PBC before generating TPR
w
ith group scheme
commit
|
commitdiff
|
tree
2017-12-14
Rol
a
nd Schulz
Simp
l
ify CMAP loop
commit
|
commitdiff
|
tree
2017-12-14
Erik
Li
n
dahl
Work
a
round AVX-5
1
2 issues
i
n
g
cc-5
.
4 and 7
.
1
commit
|
commitdiff
|
tree
2017-12-12
Erik Lindahl
Documented
p
ow
e
r
spectrum to gmx
velacc
commit
|
commitdiff
|
tree
2017-12-12
Berk Hess
Check for large e
n
er
g
y at f
i
rst step
commit
|
commitdiff
|
tree
2017-12-12
Berk Hess
Avoid yelli
n
g about thread pinning tw
i
ce
commit
|
commitdiff
|
tree
2017-12-11
Mark Abra
h
am
Leave NVML u
s
e
o
ff by default
commit
|
commitdiff
|
tree
2017-12-11
Mark
A
braham
Check fo
r
G
PU det
e
c
t
ion
s
u
p
port
b
efor
e
d
e
t
e
cting
commit
|
commitdiff
|
tree
2017-12-11
Mark Abrah
a
m
Avoid si
g
n
e
d-overflow
w
arning with gcc 7
commit
|
commitdiff
|
tree
2017-12-11
Mark Ab
r
aham
Remove SIMD shift operators
commit
|
commitdiff
|
tree
2017-12-10
Berk Hess
Remove SIM
D
w
arn
i
n
g
for
AMD Zen
commit
|
commitdiff
|
tree
2017-12-10
Berk
H
e
s
s
Tone down
note about not pinning threads
commit
|
commitdiff
|
tree
2017-12-10
Szi
l
árd Páll
Disable default-on NVML s
u
pport in C
M
ake
commit
|
commitdiff
|
tree
2017-12-07
Rolan
d
Schul
z
Fix C++11 library check's thread
d
ep
e
ndency
commit
|
commitdiff
|
tree
2017-12-03
Ber
k
H
ess
Clear vsite velo
c
i
ties for
s
imple integrators
commit
|
commitdiff
|
tree
2017-12-03
Mark
A
braham
F
i
x
f
ft5d pinning
commit
|
commitdiff
|
tree
2017-12-02
Berk Hes
s
Avoid as
s
er
t
ion failure in
AWH
commit
|
commitdiff
|
tree
2017-11-29
Ber
k
He
s
s
C
hange th
e
GPU SMT cut-off to qu
a
d
r
atic
commit
|
commitdiff
|
tree
2017-11-28
Erik Lindahl
Fix AVX-512 SIMD test for C
commit
|
commitdiff
|
tree
2017-11-27
Aleksei Iupinov
Do not force separate
PME r
a
nk to recompute rec
i
procal
.
.
.
commit
|
commitdiff
|
tree
2017-11-27
Erik Lindahl
Test
mor
e
AVX-51
2
F
i
nstructions befor
e
enab
l
ing support
commit
|
commitdiff
|
tree
2017-11-24
Erik Lindah
l
Det
e
ct AVX-512 FM
A
u
n
its to
c
hoose be
s
t SIMD
commit
|
commitdiff
|
tree
2017-11-24
Berk Hess
Limit S
M
T wi
t
h
P
M
E on GPU
commit
|
commitdiff
|
tree
2017-11-20
Vivec
a
Lin
d
a
hl
Add re
a
ding a
n
d wr
i
ting to AWH module
commit
|
commitdiff
|
tree
2017-11-20
Mark Abraham
Fix nightly matrix conf
i
g
commit
|
commitdiff
|
tree
2017-11-19
Berk Hess
Add
SIMD for AWH
commit
|
commitdiff
|
tree
2017-11-18
Magnu
s
Lun
d
b
org
Added Magnus L
u
ndborg as contributo
r
in the manual
.
commit
|
commitdiff
|
tree
2017-11-18
Alek
s
e
i
Iupinov
Asynchronous
C
UDA tr
a
n
sf
e
rs are asserted to always
.
.
.
commit
|
commitdiff
|
tree
2017-11-10
Roland Schul
z
R
e
vert "Use
-mavx
2
-mfma
instead of
-
march with
AVX2"
commit
|
commitdiff
|
tree
2017-11-08
Rolan
d
Schulz
Fix scalar blend
commit
|
commitdiff
|
tree
2017-11-08
Magnus L
u
n
dborg
Update
t
o T
N
G v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-09-09
Berk Hess
Avoid inf i
n
SIMD double sqrt
(
)
commit
|
commitdiff
|
tree
2017-07-19
Mark
A
braham
Im
p
rove
C
Make
i
m
pleme
n
tation f
o
r GMX_SIMD
commit
|
commitdiff
|
tree
2017-06-29
Teemu Murtola
Generalize
I
ForceProvi
d
er
commit
|
commitdiff
|
tree
2017-06-15
Szilárd
P
áll
Allow dis
a
bl
i
ng th
e
e
xplicit use of CUDA text
u
res
commit
|
commitdiff
|
tree
2017-06-14
Mar
k
Abraham
S
i
mplify reporting from init
_
gpu
commit
|
commitdiff
|
tree
2017-06-13
Erik Lin
d
ahl
More quote
s
commit
|
commitdiff
|
tree
2017-06-07
Vedran Miletić
Docu
m
ent float
i
ng-point arithmetic
commit
|
commitdiff
|
tree
2017-05-29
Szilárd Páll
Q
u
otes are cool, typo-free ones ar
e
even "cooler
"
commit
|
commitdiff
|
tree
2017-05-27
Mark A
b
raham
Quotes
from
G
ottingen w
o
rkshop
commit
|
commitdiff
|
tree
2017-05-14
B
e
rk
Hess
Fi
x
bugs in
doub
l
e Simd4 impl
e
m
entatio
n
s
commit
|
commitdiff
|
tree
2017-03-19
E
r
i
k
Lindahl
Use OpenMP up
t
o 16 threads with AMD Ryzen
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
1
28-bit
A
VX2 SIMD for AMD Ryz
e
n
commit
|
commitdiff
|
tree
2017-03-19
Mark
A
braham
Fix strin
g
han
d
ling for gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Erik Lindahl
Fix gcc compiles of
AVX-
5
12 SIMD
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
F
i
x handling
o
f p
r
evious v
i
ria
l
s
commit
|
commitdiff
|
tree
2017-02-10
Roland S
c
hulz
Remove dupl
i
cate AVX
5
12 ga
t
her definitions
commit
|
commitdiff
|
tree
2017-02-09
Erik Linda
h
l
Work around false xlc-13
.
1
.
5 bug in SIMD test
commit
|
commitdiff
|
tree
2017-02-09
Mark A
b
r
aha
m
R
e
m
o
v
e EST_DI
S
TR from s
t
at
e
.
h
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Enhance warninp
commit
|
commitdiff
|
tree
2017-02-08
Roland Schulz
AVX512: Use double-sized ga
t
her
f
or pa
i
r
s
of flo
a
t
s
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
In
t
r
o
d
u
ced system preparatio
n
sect
i
on to use
r
guide
commit
|
commitdiff
|
tree
2017-02-03
David van d
e
r Spo
e
l
F
ixes SEG
V
in
g
m
x
o
r
d
e
r
.
commit
|
commitdiff
|
tree
2017-01-11
Ro
l
and Sch
u
lz
Tidy: moderniz
e
-use-nullptr
commit
|
commitdiff
|
tree
2016-11-03
Roland Schulz
Supre
s
s ICC 16 on Windows
f
alse postives
commit
|
commitdiff
|
tree
2016-10-30
Teemu Murtola
Suppor
t
nor
m
ali
z
ing v
a
lu
e
s
in KeyValueTree
commit
|
commitdiff
|
tree
2016-10-30
Roland Sc
h
ulz
Replace qs
o
rt/bsearch with std::so
r
t/lower_bou
n
d
commit
|
commitdiff
|
tree
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