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Correct dihedral restraint section in Manual
2017-12-28
Roland Schulz
Repl
a
ce GMX_ALIGNED with a
l
i
g
nas and
SI
M
D alignment
.
.
.
commit
|
commitdiff
|
tree
2017-12-26
R
olan
d
Sc
h
ulz
Fix quote
commit
|
commitdiff
|
tree
2017-12-21
Roland
S
c
hulz
Up
d
ate checks
for BuildOwnFFT
commit
|
commitdiff
|
tree
2017-12-18
Roland Schulz
F
i
x cmak
e
err
o
r with emacs lock files in place
commit
|
commitdiff
|
tree
2017-12-17
Rola
n
d Schulz
Fix
typo introduce
d
in b1b116
3
a
245
commit
|
commitdiff
|
tree
2017-12-17
Roland Schul
z
C
h
ange avx
_
128_fma build to double
commit
|
commitdiff
|
tree
2017-12-17
Roland Schulz
Su
p
por
t
S
imd4N for
Sim
d
Rea
l
Width<
4
commit
|
commitdiff
|
tree
2017-12-15
Roland Sch
u
lz
Remove incorre
c
t/misleadin
g
OpenMP mess
a
ge
commit
|
commitdiff
|
tree
2017-12-15
Roland
S
ch
u
lz
R
e
vert "Use table
Ewald for Sk
y
l
ake"
commit
|
commitdiff
|
tree
2017-12-14
Roland Schul
z
S
implify CMAP loo
p
commit
|
commitdiff
|
tree
2017-12-12
Rola
n
d
Schul
z
Add work
-
around f
o
r
I
CC 18
.
0/
.
1
commit
|
commitdiff
|
tree
2017-12-12
Roland Schulz
Fi
x
s
h
ift usage fo
r
KNC
commit
|
commitdiff
|
tree
2017-12-11
R
o
land Sch
u
lz
Re
p
lace intrinsic with inline
a
sm for AVX512 unit test
commit
|
commitdiff
|
tree
2017-12-07
Rol
a
nd Schul
z
F
ix AW
H
test accuracy
commit
|
commitdiff
|
tree
2017-12-07
Rol
a
nd Sc
h
ulz
Fix exp
t
est for I
C
C in doub
l
e
commit
|
commitdiff
|
tree
2017-12-07
Roland Schulz
Fix RelWithAsse
r
t with ICC
commit
|
commitdiff
|
tree
2017-12-07
Roland Sch
u
lz
Fix
C
++11 library ch
e
ck's thread dependency
commit
|
commitdiff
|
tree
2017-12-06
R
olan
d
S
c
hulz
Fix ICC warnings
commit
|
commitdiff
|
tree
2017-12-06
R
o
lan
d
Schulz
Added
doxygen note to
cl
a
rify roundin
g
m
o
d
e of SIMD
commit
|
commitdiff
|
tree
2017-12-05
R
oland Schu
l
z
F
i
x ArrayRef<SimdDInt32> for SSE/AVX1
2
8
commit
|
commitdiff
|
tree
2017-11-27
Ro
l
and
S
c
hulz
Fix bugs introduced in c4cd996
commit
|
commitdiff
|
tree
2017-11-10
R
o
la
n
d Schu
l
z
PME-gath
e
r: 4xN
S
IMD
commit
|
commitdiff
|
tree
2017-11-10
R
o
land Schulz
Rena
m
e lo
a
d1D
u
al
H
simd to loadU
1
Dua
l
Hsimd
commit
|
commitdiff
|
tree
2017-11-10
Roland Schulz
AVX: Improve
lo
a
d1DualHsimd
commit
|
commitdiff
|
tree
2017-11-10
Roland Schul
z
Revert
"
U
s
e -m
a
vx2 -mfm
a
ins
t
ead of -march with AVX2"
commit
|
commitdiff
|
tree
2017-11-09
Rolan
d
Schu
l
z
I
C
C sh
o
uld use Z
M
M if code anyhow uses
ZM
M
commit
|
commitdiff
|
tree
2017-11-08
Roland
S
ch
u
lz
Fix
s
c
alar bl
e
nd
commit
|
commitdiff
|
tree
2017-10-30
Rol
a
nd
Schu
l
z
ArrayRef:
R
e
plac
e
fromVector with
s
ubArray
commit
|
commitdiff
|
tree
2017-10-13
Roland
S
c
h
ulz
Replace all ConstArrayRef with Array
R
ef<const T>
commit
|
commitdiff
|
tree
2017-10-13
R
oland Schulz
Special
i
z
e
A
rrayRef for Si
m
d
Real
commit
|
commitdiff
|
tree
2017-10-11
Roland
S
c
hulz
Require
template paramet
e
r for l
o
ad function
commit
|
commitdiff
|
tree
2017-10-11
Roland
Schulz
Use tag for simdLoad
commit
|
commitdiff
|
tree
2017-10-07
Roland
S
chulz
Ref
a
ctor load+Simd
L
oad*Pr
o
xyInterna
l
to red
u
ce d
u
plicat
i
on
commit
|
commitdiff
|
tree
2017-10-05
R
o
lan
d
Schulz
Mak
e
C
onstArrayR
e
f alias to ArrayRef<const T>
commit
|
commitdiff
|
tree
2017-10-05
R
oland Schu
l
z
F
i
x th
a
t
exp(load(x)) is
a
mbiguous
commit
|
commitdiff
|
tree
2017-10-04
R
o
land
S
chulz
A
llow non
-
const access f
o
r c
o
nst Arra
y
Ref
commit
|
commitdiff
|
tree
2017-09-19
Ro
l
and Sc
h
u
lz
I
C
C: Disable inclu
d
e
p
a
th
warning
commit
|
commitdiff
|
tree
2017-09-08
Roland
S
ch
u
lz
F
ix
com
p
iler warni
n
g
commit
|
commitdiff
|
tree
2017-09-07
Rolan
d
Schulz
Ad
d
i
s
I
ntegralConstant type trai
t
commit
|
commitdiff
|
tree
2017-09-06
Rola
n
d Sc
h
ul
z
PME-gather
:
Use templated functor instead of prepr
o
cessor
commit
|
commitdiff
|
tree
2017-09-04
Ro
l
and Schulz
Fix a
c
curacy for cvtD
o
uble2Flo
a
t/
c
p
rod
commit
|
commitdiff
|
tree
2017-08-29
Roland Sc
h
ulz
Enable m
i
ssing dec
l
ara
t
ions warnin
g
commit
|
commitdiff
|
tree
2017-08-28
R
o
l
a
nd Schul
z
Enable u
n
used fu
n
ction warning
commit
|
commitdiff
|
tree
2017-08-09
Roland S
c
hulz
Use table Ewald for
S
ky
l
ake
commit
|
commitdiff
|
tree
2017-07-11
Rol
a
nd Schulz
PME-gathe
r
:
make variab
l
es loca
l
and const
commit
|
commitdiff
|
tree
2017-06-28
Rola
n
d Sch
u
lz
M
erge "Merg
e
branch
r
elease-2016"
commit
|
commitdiff
|
tree
2017-06-28
Roland Sch
u
lz
Fix I
C
C wo
r
karo
u
nd for C++1
1
feature c
h
eck
commit
|
commitdiff
|
tree
2017-06-27
Roland Schulz
Merg
e
branch
rel
e
ase-201
6
commit
|
commitdiff
|
tree
2017-05-22
Rol
a
n
d Schulz
Remove TMPI
_
ATOMICS from
co
n
fig
.
h
commit
|
commitdiff
|
tree
2017-05-11
Rolan
d
Schulz
Rem
o
v
e
static-int
e
l from de
f
ault flags
commit
|
commitdiff
|
tree
2017-02-23
Roland Sc
h
ulz
Fix compile
o
f GMX_SIMD=None with ICC
commit
|
commitdiff
|
tree
2017-02-10
R
oland Schu
l
z
Remove duplicate
AVX512 gat
h
e
r
definitions
commit
|
commitdiff
|
tree
2017-02-08
Rola
n
d
Schul
z
AVX512: Use
dou
b
le-sized gat
h
er for
pairs of
f
l
o
a
t
s
commit
|
commitdiff
|
tree
2017-01-20
Rolan
d
Sch
u
l
z
Fix missin
g
break in
s
witch
commit
|
commitdiff
|
tree
2017-01-18
Roland Schu
l
z
Add AlignedArray
commit
|
commitdiff
|
tree
2017-01-13
R
oland Schulz
Enable uncr
u
stify for tem
p
late
commit
|
commitdiff
|
tree
2017-01-11
Rolan
d
Schulz
Tidy: modernize-use-nullp
t
r
commit
|
commitdiff
|
tree
2017-01-10
Roland Schulz
Fix
AVX512 is
s
ues i
n
debug mode
commit
|
commitdiff
|
tree
2017-01-05
R
o
la
n
d S
c
h
u
lz
S
upress ICC
1
6 on Windows false p
o
stives
commit
|
commitdiff
|
tree
2017-01-05
Rolan
d
Schulz
Fix copy
r
ight year of previo
u
s commit
commit
|
commitdiff
|
tree
2017-01-05
Roland Schulz
Fix un
i
tialized me
m
ory access
commit
|
commitdiff
|
tree
2016-12-15
Roland S
c
hulz
A
d
d crea
t
e_unique_wi
t
h_deleter
commit
|
commitdiff
|
tree
2016-12-15
Rola
n
d Sch
u
l
z
R
e
plac
e
s
coped_cp
t
r wi
t
h unique_cpt
r
commit
|
commitdiff
|
tree
2016-11-03
R
oland Schulz
Supress IC
C
1
6
o
n Windows false postives
commit
|
commitdiff
|
tree
2016-10-30
Rol
a
n
d Schulz
Replace qsort/
b
s
e
a
r
c
h
wit
h
std::
s
ort
/
low
e
r_bou
n
d
commit
|
commitdiff
|
tree
2016-10-21
Roland S
c
hulz
Sup
p
ress c
p
pcheck wa
r
ning
commit
|
commitdiff
|
tree
2016-09-18
Rolan
d
Schulz
Fix
m
a
th-test
false positive
commit
|
commitdiff
|
tree
2016-09-18
Roland
Schulz
Bett
e
r optimi
z
ed ICC
r
eleas
e
fl
a
gs
commit
|
commitdiff
|
tree
2016-09-13
Roland S
c
hulz
Tidy:
m
odernize
-
us
e
-emplace
commit
|
commitdiff
|
tree
2016-08-27
Roland
S
c
h
u
l
z
Fix buil
d
w
i
th G
M
X_USE_TNG=off
commit
|
commitdiff
|
tree
2016-08-24
Roland Schulz
R
emove unnecessa
r
y
I
CC warning sup
p
ression
commit
|
commitdiff
|
tree
2016-07-30
Roland Schulz
U
p
date
G
CC ve
r
s
i
on for reference build
commit
|
commitdiff
|
tree
2016-07-23
R
o
land Schulz
Merg
e
release-2016 into master
commit
|
commitdiff
|
tree
2016-07-18
Ro
l
and S
c
hulz
Fix non-parallel build
commit
|
commitdiff
|
tree
2016-06-02
Roland Schu
l
z
Fix IC
C
1
6
u3
build
commit
|
commitdiff
|
tree
2016-05-28
Ro
l
and Schulz
Fix build w
i
th c
l
ang 3
.
1+3
.
2
commit
|
commitdiff
|
tree
2016-05-17
Rola
n
d Schulz
A
dd refe
r
ence to
To
p
oTools 1
.
6
commit
|
commitdiff
|
tree
2016-05-13
Roland Schulz
D
on't u
s
e abort fo
r
fatal errors
commit
|
commitdiff
|
tree
2016-05-10
Roland
S
chulz
Add OpenMP
for f
u
nctio
n
s limiting scaling
commit
|
commitdiff
|
tree
2016-04-28
Rola
n
d
S
chul
z
Merge "
M
erg
e
branch release-5-
1
"
commit
|
commitdiff
|
tree
2016-04-26
Ro
l
and Schulz
Fix numerically unstable Gaussian
t
est
commit
|
commitdiff
|
tree
2016-04-19
Roland
S
chulz
F
i
x
numericall
y
unstable sel
e
ction te
s
t
commit
|
commitdiff
|
tree
2016-04-19
Ro
l
a
nd Schulz
Tune nstlist increa
s
e for KNL
commit
|
commitdiff
|
tree
2016-04-15
Rola
n
d Schulz
Fix AVX512 su
g
ge
s
ti
o
n
commit
|
commitdiff
|
tree
2016-04-15
Roland
S
c
h
ulz
Rem
o
ve
i
dioms d
e
pr
e
cated in C++11
commit
|
commitdiff
|
tree
2016-04-06
Rol
a
nd Schulz
A
V
X512 trans
p
o
s
eScatterInc
r
/D
e
crU with load/
s
tore
commit
|
commitdiff
|
tree
2016-04-02
Roland Schulz
Fix coolqu
o
t
es
commit
|
commitdiff
|
tree
2016-03-11
Roland
Schulz
Fix MPI_IN_PLACE test
commit
|
commitdiff
|
tree
2016-03-10
Roland Schu
l
z
I
m
prove AVX51
2
commit
|
commitdiff
|
tree
2015-12-27
Roland Schulz
Fix
G++ 4
.
7
.
0
commit
|
commitdiff
|
tree
2015-12-08
R
o
land S
c
hulz
Remove o
l
d MSVC refe
r
ences
commit
|
commitdiff
|
tree
2015-09-30
Roland Schulz
R
eq
u
ire C++11
commit
|
commitdiff
|
tree
2015-09-30
Rol
a
nd Schulz
Manually propagate CUDA host comp
i
ler flags
commit
|
commitdiff
|
tree
2015-09-27
Roland
S
c
h
u
l
z
Co
n
v
e
rted 4
x
n ker
n
el
t
o
C
+
+
commit
|
commitdiff
|
tree
2015-09-23
Rol
a
nd Schulz
Bu
m
p required CUDA
v
e
r
sion fr
o
m 4
.
0+ to 5
.
0
+
commit
|
commitdiff
|
tree
2015-08-15
Rolan
d
Sc
h
ulz
Fix Clang w
a
rning
commit
|
commitdiff
|
tree
2015-08-07
Roland Schulz
Fix
V
S20
1
5 warn
i
ng
commit
|
commitdiff
|
tree
2015-08-07
Rola
n
d
Schulz
F
ix missing include
commit
|
commitdiff
|
tree
2015-08-06
Rol
a
nd Schulz
Re
p
lace A
I
, AJ,
.
.
and
C0, C
1
,
C
2
ma
c
ros with functions
commit
|
commitdiff
|
tree
2015-07-28
Roland Schulz
Conver
t
ed 2xn
n
kernel to C+
+
commit
|
commitdiff
|
tree
next