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Convert nbnxn_search to C++
2018-05-15
Roland Schulz
Allow OCL CL_SIZE
t
o be set to
4
for Intel
commit
|
commitdiff
|
tree
2018-05-15
Roland Schu
l
z
U
s
e
s
ame OpenC
L
kernel for differe
n
t Vendor
s
commit
|
commitdiff
|
tree
2018-05-02
R
oland Schulz
Enabl
e
uncr
u
sti
f
y for OpenCL
commit
|
commitdiff
|
tree
2018-05-02
Rolan
d
Sc
h
ulz
Support 4
sized cluster for
G
PU NB
L
search
commit
|
commitdiff
|
tree
2018-01-22
Ro
l
and Schulz
AVX512: copysign
commit
|
commitdiff
|
tree
2018-01-19
R
o
land Schulz
A
VX51
2
GCC
5
.
3 work-around
commit
|
commitdiff
|
tree
2018-01-18
Ro
l
and Schulz
Rem
o
ve incorrect
r
elease-note entry
commit
|
commitdiff
|
tree
2018-01-18
Ro
l
and
S
c
h
ulz
Av
o
id dynami
c
STL containers
i
n
glo
b
al
i
nit
commit
|
commitdiff
|
tree
2018-01-16
Rolan
d
Schulz
Me
r
ge release-20
1
8
into master
commit
|
commitdiff
|
tree
2018-01-11
Roland Schulz
F
ix GMX_ENABLE_AVX512_TESTS being internal
commit
|
commitdiff
|
tree
2018-01-05
R
oland Schulz
Remov
e
unused def
i
nes
commit
|
commitdiff
|
tree
2017-12-28
R
o
land Sch
u
lz
Replace GMX_ALIGNED
w
ith
alignas and SIMD alignment
.
.
.
commit
|
commitdiff
|
tree
2017-12-26
Ro
l
a
n
d S
c
h
ulz
Fix quote
commit
|
commitdiff
|
tree
2017-12-21
Roland Sc
h
ulz
U
p
date checks for B
u
ildOw
n
FF
T
commit
|
commitdiff
|
tree
2017-12-18
Roland Sc
h
ulz
F
ix cma
k
e
error
w
i
t
h
emac
s
lock files
in place
commit
|
commitdiff
|
tree
2017-12-17
Rol
a
n
d
Schulz
Me
r
ge bra
n
c
h release-2
0
18
commit
|
commitdiff
|
tree
2017-12-17
Roland S
c
hulz
Fix typo
introduced in
b1b116
3
a245
commit
|
commitdiff
|
tree
2017-12-17
Ro
l
and S
c
h
u
l
z
C
h
ang
e
a
vx_1
2
8_fma bu
i
l
d to double
commit
|
commitdiff
|
tree
2017-12-17
R
o
land Schulz
Supp
o
rt Si
m
d4N
for SimdRealWidth<
4
commit
|
commitdiff
|
tree
2017-12-15
Roland Schulz
Rem
o
ve incorrec
t
/misleadin
g
OpenMP
m
es
s
a
g
e
commit
|
commitdiff
|
tree
2017-12-15
Ro
l
an
d
Schulz
Reve
r
t "Use table Ewald for S
k
ylake"
commit
|
commitdiff
|
tree
2017-12-14
R
o
lan
d
Schulz
Simplify CMAP loop
commit
|
commitdiff
|
tree
2017-12-13
Roland Schulz
R
e
m
o
ve
int support
f
or Si
m
dArrayRef
commit
|
commitdiff
|
tree
2017-12-12
Rola
n
d Schulz
A
d
d work-aro
u
nd for I
C
C 18
.
0/
.
1
commit
|
commitdiff
|
tree
2017-12-12
Roland
S
chulz
Fix shif
t
u
s
a
g
e
for KNC
commit
|
commitdiff
|
tree
2017-12-11
R
oland
Sch
u
lz
Replace intrinsic w
i
th inline asm for AVX5
1
2
unit test
commit
|
commitdiff
|
tree
2017-12-07
Roland Schulz
Fix
AWH tes
t
accuracy
commit
|
commitdiff
|
tree
2017-12-07
Roland Sc
h
ulz
Fix
exp test
f
or
ICC in double
commit
|
commitdiff
|
tree
2017-12-07
Roland Sc
h
ulz
Fix
R
elW
i
thAssert with ICC
commit
|
commitdiff
|
tree
2017-12-07
Roland Schulz
F
i
x C++
1
1
l
ibrary chec
k
's thre
a
d d
e
pe
n
d
ency
commit
|
commitdiff
|
tree
2017-12-06
R
oland Schulz
Fix ICC
w
arnings
commit
|
commitdiff
|
tree
2017-12-06
R
ola
n
d Schulz
Added doxygen
n
o
te to clarify
roundin
g
mode of
SIMD
commit
|
commitdiff
|
tree
2017-12-05
Roland Schu
l
z
F
i
x ArrayRef<Sim
d
DI
n
t3
2
>
for SSE/AVX128
commit
|
commitdiff
|
tree
2017-11-27
R
o
la
n
d
S
chul
z
Fix b
u
gs introduced in c
4
c
d
996
commit
|
commitdiff
|
tree
2017-11-10
Roland Schulz
PME-gather
:
4xN SIMD
commit
|
commitdiff
|
tree
2017-11-10
R
o
land Sc
h
ulz
Rename loa
d
1Du
a
lHsimd to loadU1Du
a
lHsimd
commit
|
commitdiff
|
tree
2017-11-10
Rola
n
d Schu
l
z
AVX
:
Imp
r
ove load1DualHsimd
commit
|
commitdiff
|
tree
2017-11-10
Roland Schulz
Revert "U
s
e
-mavx2 -m
f
ma instead of -mar
c
h with AVX2"
commit
|
commitdiff
|
tree
2017-11-09
Rolan
d
Schulz
ICC should
u
s
e
ZMM if code
anyh
o
w uses Z
M
M
commit
|
commitdiff
|
tree
2017-11-08
R
o
l
a
n
d Schulz
Fix scalar blen
d
commit
|
commitdiff
|
tree
2017-10-30
Roland
S
chulz
A
rrayRef: Replace fromV
e
ctor with su
b
Array
commit
|
commitdiff
|
tree
2017-10-13
R
o
land Schul
z
Replace all ConstArrayRe
f
w
i
th
ArrayRef<con
s
t T>
commit
|
commitdiff
|
tree
2017-10-13
Rol
a
nd Schu
l
z
Sp
e
cialize Arra
y
Ref for
S
i
m
dReal
commit
|
commitdiff
|
tree
2017-10-11
Ro
l
and Schulz
Requ
i
re te
m
plate parame
t
e
r
for load function
commit
|
commitdiff
|
tree
2017-10-11
Roland Sc
h
ulz
Use
tag
f
or
simd
L
o
a
d
commit
|
commitdiff
|
tree
2017-10-07
Roland Schulz
R
efactor
l
o
a
d
+SimdLoad*ProxyInterna
l
to reduce duplication
commit
|
commitdiff
|
tree
2017-10-05
Ro
l
and Schul
z
Make ConstArrayRef alias to
A
rrayRef<const T>
commit
|
commitdiff
|
tree
2017-10-05
Roland
S
chul
z
Fix that exp(loa
d
(x
)
) is ambiguous
commit
|
commitdiff
|
tree
2017-10-04
Roland Schulz
Allow non
-
c
onst access for
const
A
rrayRe
f
commit
|
commitdiff
|
tree
2017-09-19
R
o
land Schu
l
z
ICC: Disable inc
l
ude path warning
commit
|
commitdiff
|
tree
2017-09-08
Rolan
d
Schulz
Fix c
o
mpiler warnin
g
commit
|
commitdiff
|
tree
2017-09-07
Ro
l
and
S
chulz
Add isIntegralConst
a
nt type trait
commit
|
commitdiff
|
tree
2017-09-06
Rol
a
nd Schulz
P
ME-gath
e
r: Use templated functor instead of preproces
s
or
commit
|
commitdiff
|
tree
2017-09-04
Rol
a
nd Schu
l
z
Fix accuracy
f
or cvtDouble2Float/cprod
commit
|
commitdiff
|
tree
2017-08-29
Roland Schu
l
z
Enable mis
s
ing declarations warni
n
g
commit
|
commitdiff
|
tree
2017-08-28
Roland Schulz
En
a
ble unused function warn
i
ng
commit
|
commitdiff
|
tree
2017-08-09
Roland
S
chulz
Use ta
b
l
e
Ewald
f
or
S
kyla
k
e
commit
|
commitdiff
|
tree
2017-07-11
Rola
n
d
Schul
z
P
M
E-
g
ath
e
r: make vari
a
bles
l
o
c
al a
n
d
const
commit
|
commitdiff
|
tree
2017-06-28
Roland Schulz
M
e
rge "M
e
rge branch release-2016"
commit
|
commitdiff
|
tree
2017-06-28
R
o
land Schulz
Fix ICC workaround for
C++11 featur
e
check
commit
|
commitdiff
|
tree
2017-06-27
Roland Schulz
M
e
r
ge branch release-2016
commit
|
commitdiff
|
tree
2017-05-22
Rolan
d
Schulz
Remove TMPI_ATOMICS f
r
om conf
i
g
.
h
commit
|
commitdiff
|
tree
2017-05-11
R
o
land Schulz
Remove static-i
n
te
l
from
d
e
fault flags
commit
|
commitdiff
|
tree
2017-02-23
R
ol
a
nd Schulz
Fix com
p
ile of GMX_SIMD=None with ICC
commit
|
commitdiff
|
tree
2017-02-10
Rola
n
d Schulz
Remove duplicate AVX512 gather definitions
commit
|
commitdiff
|
tree
2017-02-08
R
o
land Schulz
AVX512: Use
d
o
uble-si
z
ed gather for pairs
of floats
commit
|
commitdiff
|
tree
2017-01-20
R
oland
Schulz
Fix missin
g
break in swit
c
h
commit
|
commitdiff
|
tree
2017-01-18
Roland Schulz
Add Aligne
d
Array
commit
|
commitdiff
|
tree
2017-01-13
Roland Schulz
Enable uncrustify for template
commit
|
commitdiff
|
tree
2017-01-11
Rol
a
nd Schulz
Tidy: modernize-
u
se-nu
l
lptr
commit
|
commitdiff
|
tree
2017-01-10
Rol
a
nd Schu
l
z
Fix
A
VX512 is
s
ues
i
n debug
m
o
de
commit
|
commitdiff
|
tree
2017-01-05
Roland
S
chulz
Supress ICC 16 on
W
indows
f
al
s
e
postives
commit
|
commitdiff
|
tree
2017-01-05
Roland Schulz
Fix copyright year
of previ
o
u
s commit
commit
|
commitdiff
|
tree
2017-01-05
Roland
Schulz
Fix unitializ
e
d
memory access
commit
|
commitdiff
|
tree
2016-12-15
R
o
land
S
chul
z
Add create_uniq
u
e
_
with_d
e
leter
commit
|
commitdiff
|
tree
2016-12-15
Roland Schulz
Repla
c
e
scop
e
d_cptr wit
h
u
n
ique_c
p
tr
commit
|
commitdiff
|
tree
2016-11-03
Rola
n
d Schulz
Supress ICC
1
6 on
W
indows false
postives
commit
|
commitdiff
|
tree
2016-10-30
Rol
a
nd
Schulz
Rep
l
ace
q
sort
/
bs
e
a
r
ch with s
t
d:
:
sort/lo
w
er_
b
ound
commit
|
commitdiff
|
tree
2016-10-21
Roland Schulz
Suppress cp
p
check warning
commit
|
commitdiff
|
tree
2016-09-18
Roland Schu
l
z
Fix mat
h
-
t
est false
pos
i
tive
commit
|
commitdiff
|
tree
2016-09-18
Roland
S
chulz
Bett
e
r optimized ICC releas
e
flags
commit
|
commitdiff
|
tree
2016-09-13
Roland
Schulz
Tidy: moderni
z
e-use-
e
mplace
commit
|
commitdiff
|
tree
2016-08-27
Roland S
c
h
ulz
Fix
build with GMX_
U
SE_T
N
G=off
commit
|
commitdiff
|
tree
2016-08-24
R
oland Schulz
Remove u
n
necessary ICC warning suppr
e
ssion
commit
|
commitdiff
|
tree
2016-07-30
Roland Schulz
U
p
dat
e
GC
C
v
ersion
for
r
eference build
commit
|
commitdiff
|
tree
2016-07-23
Ro
l
and Schulz
Me
r
ge relea
s
e-20
1
6 i
n
to
m
a
s
te
r
commit
|
commitdiff
|
tree
2016-07-18
Roland Schu
l
z
Fix non-paral
l
el build
commit
|
commitdiff
|
tree
2016-06-02
R
oland Schulz
Fix ICC 16u3
b
uild
commit
|
commitdiff
|
tree
2016-05-28
Rolan
d
Schulz
Fix build with clang 3
.
1
+
3
.
2
commit
|
commitdiff
|
tree
2016-05-17
Rolan
d
Schulz
A
d
d ref
e
rence to TopoT
o
ols 1
.
6
commit
|
commitdiff
|
tree
2016-05-13
Rol
a
nd Schulz
Don't use abort
f
or fatal errors
commit
|
commitdiff
|
tree
2016-05-10
R
o
land
S
chul
z
Add
O
p
e
nMP for functions limiting scalin
g
commit
|
commitdiff
|
tree
2016-04-28
Roland
S
c
h
ulz
Merge "
M
erge branc
h
release-5-1
"
commit
|
commitdiff
|
tree
2016-04-26
Roland Schul
z
Fix numer
i
cally uns
t
a
ble
Gaussian
test
commit
|
commitdiff
|
tree
2016-04-19
Roland Schulz
Fix n
u
merically unstable selection tes
t
commit
|
commitdiff
|
tree
2016-04-19
Ro
l
and Schulz
Tune
n
stlist increase fo
r
KNL
commit
|
commitdiff
|
tree
2016-04-15
Roland
S
c
h
u
l
z
F
i
x AVX5
1
2 suggest
i
on
commit
|
commitdiff
|
tree
2016-04-15
Roland Schulz
Remove id
i
oms deprecated in C+
+
11
commit
|
commitdiff
|
tree
2016-04-06
Roland Sch
u
lz
AVX512 t
r
ansp
o
seScatterIncr/DecrU
with load/store
commit
|
commitdiff
|
tree
2016-04-02
Roland Schu
l
z
Fix
coolquo
t
es
commit
|
commitdiff
|
tree
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