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Use std::vector in nbnxn_search_t
2018-05-15
Roland Schulz
Al
l
ow OCL
CL_SIZE
t
o be se
t
to 4 for
I
ntel
commit
|
commitdiff
|
tree
2018-05-15
Roland
S
ch
u
l
z
U
se s
a
me OpenCL kern
e
l for d
i
ff
e
rent Vend
o
rs
commit
|
commitdiff
|
tree
2018-05-02
Roland Sc
h
u
lz
Enable uncr
u
stify for Ope
n
CL
commit
|
commitdiff
|
tree
2018-05-02
Roland Schul
z
Support 4 siz
e
d clu
s
ter for GPU NBL se
a
rc
h
commit
|
commitdiff
|
tree
2018-01-22
Rola
n
d
S
c
hulz
A
V
X
512: copys
i
gn
commit
|
commitdiff
|
tree
2018-01-19
Roland
Schulz
AVX512 GC
C
5
.
3 work-around
commit
|
commitdiff
|
tree
2018-01-18
R
o
land Schul
z
Remove in
c
o
r
r
ect rel
e
ase-note e
n
try
commit
|
commitdiff
|
tree
2018-01-18
Rola
n
d
Schulz
Avoid dynami
c
S
TL containers in global init
commit
|
commitdiff
|
tree
2018-01-16
Rol
a
n
d Schu
l
z
Merge
r
elease-2018 in
t
o mast
e
r
commit
|
commitdiff
|
tree
2018-01-11
Roland
S
chulz
Fix
GM
X
_
E
N
ABLE_AVX512_TES
T
S being
internal
commit
|
commitdiff
|
tree
2018-01-05
Roland Schulz
Re
m
ove unused defines
commit
|
commitdiff
|
tree
2017-12-28
Roland
Sc
h
ulz
Replace GMX_ALIGNED with
alignas
a
n
d
SIMD alignment
.
.
.
commit
|
commitdiff
|
tree
2017-12-26
Roland Schulz
Fix quote
commit
|
commitdiff
|
tree
2017-12-21
Roland Sch
u
lz
U
p
date checks
f
or BuildO
w
n
F
FT
commit
|
commitdiff
|
tree
2017-12-18
Roland Sc
h
ulz
Fix
cmake err
o
r
w
i
th emacs l
o
c
k files in plac
e
commit
|
commitdiff
|
tree
2017-12-17
Roland Schu
l
z
M
erge
b
ran
c
h release-2
0
18
commit
|
commitdiff
|
tree
2017-12-17
Roland
Schu
l
z
Fix
typo introduced in
b
1b1163a245
commit
|
commitdiff
|
tree
2017-12-17
Rola
n
d Schulz
Ch
a
ng
e
avx_128_
f
ma b
u
ild to d
o
ubl
e
commit
|
commitdiff
|
tree
2017-12-17
Ro
l
a
nd
S
chu
l
z
S
u
pport Simd
4
N fo
r
S
i
mdR
e
al
W
idth<4
commit
|
commitdiff
|
tree
2017-12-15
Roland Schulz
Remove incorrec
t
/misleadi
n
g Open
M
P
me
s
sage
commit
|
commitdiff
|
tree
2017-12-15
R
o
lan
d
Schulz
Revert
"
Us
e
table Ewald
f
or S
k
yl
a
ke"
commit
|
commitdiff
|
tree
2017-12-14
Rol
a
nd Schulz
S
i
mplify CMA
P
loop
commit
|
commitdiff
|
tree
2017-12-13
Rolan
d
S
chulz
Remove
i
nt support for
S
imdArr
a
yRef
commit
|
commitdiff
|
tree
2017-12-12
R
oland S
c
hulz
Add work-arou
n
d for ICC
1
8
.
0/
.
1
commit
|
commitdiff
|
tree
2017-12-12
Ro
l
and Schu
l
z
Fix
s
hif
t
usage for KN
C
commit
|
commitdiff
|
tree
2017-12-11
Roland Schulz
R
e
plac
e
intrinsic with inline asm for AVX512 unit test
commit
|
commitdiff
|
tree
2017-12-07
Roland Schulz
Fix AW
H
te
s
t
accuracy
commit
|
commitdiff
|
tree
2017-12-07
Rola
n
d S
c
hu
l
z
Fi
x
exp test for
ICC
i
n
d
ouble
commit
|
commitdiff
|
tree
2017-12-07
Rol
a
nd Schulz
Fix R
e
lWi
t
h
A
sse
r
t with
I
C
C
commit
|
commitdiff
|
tree
2017-12-07
R
o
land Sch
u
lz
Fix C++
1
1 lib
r
ary check
'
s t
h
rea
d
de
p
endency
commit
|
commitdiff
|
tree
2017-12-06
Roland Schu
l
z
Fix
ICC warnings
commit
|
commitdiff
|
tree
2017-12-06
R
oland Schu
l
z
Added doxygen note to
c
la
r
ify
round
i
ng mo
d
e
o
f
SIMD
commit
|
commitdiff
|
tree
2017-12-05
Roland S
c
hulz
Fix ArrayRe
f
<
SimdDInt32> for
SSE/AVX128
commit
|
commitdiff
|
tree
2017-11-27
R
o
land
S
chulz
Fix
b
ugs intr
o
d
uc
e
d in c4cd996
commit
|
commitdiff
|
tree
2017-11-10
Rol
a
nd
S
ch
u
l
z
PME
-
gather:
4
xN S
I
MD
commit
|
commitdiff
|
tree
2017-11-10
Roland Schulz
Re
n
ame load1DualHsi
m
d
t
o
loadU
1
DualHsimd
commit
|
commitdiff
|
tree
2017-11-10
Rol
a
nd Schulz
AVX: Improve
lo
a
d1Du
a
lHsi
m
d
commit
|
commitdiff
|
tree
2017-11-10
Ro
l
and
S
ch
u
lz
Rev
e
rt "Use -mavx2 -mfm
a
instead of -march with AVX2"
commit
|
commitdiff
|
tree
2017-11-09
Roland Sch
u
lz
IC
C
should us
e
ZMM if c
o
d
e
anyhow us
e
s ZMM
commit
|
commitdiff
|
tree
2017-11-08
Roland Sch
u
lz
Fix sc
a
lar blend
commit
|
commitdiff
|
tree
2017-10-30
Roland S
c
hulz
Arr
a
yRef: R
e
pl
a
ce fromVe
c
tor with subArray
commit
|
commitdiff
|
tree
2017-10-13
Roland Schu
l
z
Replace
al
l
ConstAr
r
ayRef w
i
th ArrayRef<const T>
commit
|
commitdiff
|
tree
2017-10-13
R
oland Schulz
Special
i
z
e
A
rrayRe
f
for SimdRea
l
commit
|
commitdiff
|
tree
2017-10-11
Rola
n
d Sch
u
lz
Require template parameter for load function
commit
|
commitdiff
|
tree
2017-10-11
Rolan
d
Schulz
Use
t
ag for
s
imdL
o
a
d
commit
|
commitdiff
|
tree
2017-10-07
Roland Schulz
Refactor load+SimdL
o
ad*ProxyInternal to
r
educe dup
l
icati
o
n
commit
|
commitdiff
|
tree
2017-10-05
R
oland
Schulz
Ma
k
e ConstArrayRe
f
alias to Ar
r
ay
R
ef
<
const
T
>
commit
|
commitdiff
|
tree
2017-10-05
Ro
l
and Sc
h
ulz
Fix tha
t
exp(l
o
a
d(x)) is ambiguous
commit
|
commitdiff
|
tree
2017-10-04
Roland
Schulz
A
l
low non-c
o
nst access fo
r
const ArrayRef
commit
|
commitdiff
|
tree
2017-09-19
Roland S
c
hulz
I
C
C
: Disable incl
u
de path warning
commit
|
commitdiff
|
tree
2017-09-08
Rol
a
nd
Schulz
Fix compiler warning
commit
|
commitdiff
|
tree
2017-09-07
Roland Schulz
Add isI
n
tegralConstant
type t
r
ait
commit
|
commitdiff
|
tree
2017-09-06
R
o
land Schulz
PME-gather: Use
t
e
m
p
l
ated f
u
nctor inst
e
ad of pr
e
processor
commit
|
commitdiff
|
tree
2017-09-04
R
oland Schul
z
F
i
x accuracy f
o
r
cvtDoub
l
e2Float/cpro
d
commit
|
commitdiff
|
tree
2017-08-29
R
o
land Schul
z
Enable missi
n
g declara
t
ions warning
commit
|
commitdiff
|
tree
2017-08-28
Rolan
d
Schulz
E
n
able unus
e
d function
warning
commit
|
commitdiff
|
tree
2017-08-09
Roland S
c
hulz
Use table E
w
ald for Skyl
a
ke
commit
|
commitdiff
|
tree
2017-07-11
Roland
S
chu
l
z
PME-gather
:
make
v
a
r
ia
b
les local and const
commit
|
commitdiff
|
tree
2017-06-28
Rola
n
d S
c
hulz
Merge "Merge
branc
h
rele
a
s
e
-
2016"
commit
|
commitdiff
|
tree
2017-06-28
Roland
S
chulz
Fix ICC workarou
n
d for C++11 feat
u
re
c
heck
commit
|
commitdiff
|
tree
2017-06-27
Roland Sc
h
ulz
Merge branch release
-
2016
commit
|
commitdiff
|
tree
2017-05-22
Ro
l
and S
c
hulz
Remove TM
P
I_ATOMICS from
config
.
h
commit
|
commitdiff
|
tree
2017-05-11
Roland S
c
hulz
Remove s
t
atic-intel
f
rom de
f
ault flags
commit
|
commitdiff
|
tree
2017-02-23
Rola
n
d Schu
l
z
Fix compile of GMX_SIMD
=
None with ICC
commit
|
commitdiff
|
tree
2017-02-10
Roland Sch
u
lz
Remov
e
d
u
p
licate AVX5
1
2 gathe
r
definit
i
ons
commit
|
commitdiff
|
tree
2017-02-08
Roland Schu
l
z
AVX51
2
:
Use dou
b
le-sized gather f
o
r
pairs of floats
commit
|
commitdiff
|
tree
2017-01-20
Roland
Schulz
Fix m
i
ssing break in swi
t
ch
commit
|
commitdiff
|
tree
2017-01-18
Ro
l
and Schulz
Ad
d
Al
i
g
n
edArra
y
commit
|
commitdiff
|
tree
2017-01-13
Roland Sc
h
ulz
Enable uncr
u
stify for temp
l
ate
commit
|
commitdiff
|
tree
2017-01-11
Roland Schul
z
Tidy
:
m
o
de
r
ni
z
e-use-nullptr
commit
|
commitdiff
|
tree
2017-01-10
Roland Schulz
Fix
AVX512 issues
in debug
mode
commit
|
commitdiff
|
tree
2017-01-05
Ro
l
and Schulz
Supress ICC
16 on Wind
o
w
s false postive
s
commit
|
commitdiff
|
tree
2017-01-05
Roland Schulz
Fix copyr
i
ght year of previous
commit
commit
|
commitdiff
|
tree
2017-01-05
Roland Sch
u
lz
Fix uniti
a
lized memory access
commit
|
commitdiff
|
tree
2016-12-15
Roland
S
chulz
Add creat
e
_unique_with_deleter
commit
|
commitdiff
|
tree
2016-12-15
Roland Schulz
Replace scoped_cp
t
r with unique_cptr
commit
|
commitdiff
|
tree
2016-11-03
Rola
n
d Schul
z
S
u
p
r
ess ICC 16 on
Wind
o
ws f
a
lse po
s
tives
commit
|
commitdiff
|
tree
2016-10-30
Roland Schulz
Replac
e
qso
r
t/bs
e
arch w
i
th std
:
:sort/lower_bound
commit
|
commitdiff
|
tree
2016-10-21
Ro
l
and Schulz
Suppr
e
ss cppcheck warning
commit
|
commitdiff
|
tree
2016-09-18
R
olan
d
Schulz
Fix math-t
e
st false
p
o
s
i
t
i
ve
commit
|
commitdiff
|
tree
2016-09-18
Rola
n
d
Schu
l
z
B
e
tter optimized ICC rele
a
se fl
a
gs
commit
|
commitdiff
|
tree
2016-09-13
Roland
S
chulz
T
i
dy
:
mode
r
nize-use-emplace
commit
|
commitdiff
|
tree
2016-08-27
Roland Schulz
Fix build wit
h
GMX_USE_TNG=off
commit
|
commitdiff
|
tree
2016-08-24
Roland Schulz
Remove unnec
e
s
s
ary
I
CC war
n
ing s
u
ppression
commit
|
commitdiff
|
tree
2016-07-30
Roland Schulz
U
p
date GCC version for
r
efe
r
e
nce
b
uild
commit
|
commitdiff
|
tree
2016-07-23
Roland Schulz
Merge re
l
ease-2016 i
n
t
o master
commit
|
commitdiff
|
tree
2016-07-18
Roland Schulz
Fi
x
non-parallel build
commit
|
commitdiff
|
tree
2016-06-02
R
ol
a
n
d
Schu
l
z
Fi
x
ICC 1
6
u3 build
commit
|
commitdiff
|
tree
2016-05-28
R
olan
d
Schulz
Fix build with clang 3
.
1+3
.
2
commit
|
commitdiff
|
tree
2016-05-17
Roland Schulz
Add refe
r
e
n
ce to TopoT
o
ols 1
.
6
commit
|
commitdiff
|
tree
2016-05-13
Roland Schulz
Don't
use abort for
fatal errors
commit
|
commitdiff
|
tree
2016-05-10
Roland Schu
l
z
Add
O
penMP for
functions limiting scaling
commit
|
commitdiff
|
tree
2016-04-28
Roland S
c
hul
z
Merg
e
"Me
r
ge br
a
nch release-5-1"
commit
|
commitdiff
|
tree
2016-04-26
R
o
land Sc
h
ulz
Fix numerically u
n
stable Gaussia
n
t
es
t
commit
|
commitdiff
|
tree
2016-04-19
R
o
land Schulz
Fix nume
r
ically unstable s
e
le
c
ti
o
n
test
commit
|
commitdiff
|
tree
2016-04-19
R
o
land Schulz
Tune nstlist
i
nc
r
ease for
KNL
commit
|
commitdiff
|
tree
2016-04-15
Roland Sc
h
u
l
z
Fix AVX512 sug
g
estion
commit
|
commitdiff
|
tree
2016-04-15
Ro
l
and
Schulz
Remove i
d
ioms
deprecated in C+
+
11
commit
|
commitdiff
|
tree
2016-04-06
Roland Schulz
A
VX51
2
transposeScatterIncr/DecrU
w
ith
load
/
store
commit
|
commitdiff
|
tree
2016-04-02
R
ol
a
n
d
Schulz
Fi
x
cool
q
uotes
commit
|
commitdiff
|
tree
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