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Fix warnings with clang 9
2020-01-07
Erik Lindahl
Write TPR body as
opaque
X
DR data
i
n
big-en
d
ian format
commit
|
commitdiff
|
tree
2020-01-01
E
r
ik Lindahl
Add
link to paper explain
i
n
g GROMOS t
w
in-range issues
.
commit
|
commitdiff
|
tree
2019-12-29
Erik
Lindahl
W
rite TPR body as opaque XDR data in big
-
endi
a
n fo
r
m
a
t
commit
|
commitdiff
|
tree
2019-11-13
Erik Lindahl
U
p
d
ated p
h
y
sical constants to CODAT
A
2018
commit
|
commitdiff
|
tree
2019-11-06
Erik Lindahl
Work around bro
k
en Ap
p
le compilers
i
n Mac OS 10
.
15
commit
|
commitdiff
|
tree
2019-11-06
Erik Lindah
l
W
ork a
r
ound
broke
n
Apple comp
i
lers in Mac OS 10
.
15
commit
|
commitdiff
|
tree
2019-09-13
Erik L
i
nd
a
hl
Add rounding correcti
o
n to uns
a
fe
s
im
d
ex
p
te
s
ts too
commit
|
commitdiff
|
tree
2019-09-13
Er
i
k L
i
ndahl
Fix clang tidy
w
arnings in SIMD code
commit
|
commitdiff
|
tree
2019-09-12
Erik Lindahl
Adju
s
t
t
e
s
t r
a
n
ge and fix singleaccuracy t
e
sts
commit
|
commitdiff
|
tree
2019-09-12
Erik Lind
a
hl
A
d
d
ed SI
M
D
cbrt
and invcbrt
fun
c
tions
commit
|
commitdiff
|
tree
2019-09-12
Er
i
k Lind
a
hl
A
d
ded SIMD log2 a
n
d pow
m
a
t
h functions
commit
|
commitdiff
|
tree
2019-09-12
Erik L
i
nd
a
hl
Upda
t
e
SIMD math tests a
n
d impro
v
e accur
a
c
y
commit
|
commitdiff
|
tree
2019-09-03
Erik Lindahl
Fix CPU
d
etection and SIMD on
m
odern Mac/cmake
combos
commit
|
commitdiff
|
tree
2019-08-30
Erik
L
inda
h
l
F
i
x CPU dete
c
t
i
on
and SIMD o
n
m
o
der
n
Mac/cmake combos
commit
|
commitdiff
|
tree
2019-08-29
Erik
Linda
h
l
S
o
me quotes I bump
e
d
i
n
to
l
ast w
e
e
k
commit
|
commitdiff
|
tree
2019-08-23
E
r
ik L
i
ndahl
D
efault to AVX2
_
2
5
6
S
I
M
D for
Z
en2
commit
|
commitdiff
|
tree
2019-08-20
Erik Lindahl
Avoid using GMX_SIMD ma
c
ros to
dete
c
t _m
m
_
p
a
use()
commit
|
commitdiff
|
tree
2019-06-09
Erik Lind
a
hl
More
quotes
commit
|
commitdiff
|
tree
2019-05-16
Erik Linda
h
l
Added more quotes
commit
|
commitdiff
|
tree
2018-08-14
Erik Lindah
l
F
i
x SIMD anyTrue bug, and add bette
r
un
i
t test
commit
|
commitdiff
|
tree
2018-06-06
Erik
Lindahl
U
s
e de
f
a
ult
C
Ma
k
e path va
r
ia
b
l
e
s
commit
|
commitdiff
|
tree
2018-06-06
Erik Lindahl
Bump
G
M
X_BUILD_OWN
_
FFTW to
3
.
3
.
8 to avoid bugs
commit
|
commitdiff
|
tree
2018-01-10
Erik
L
i
n
dahl
Impr
o
ve pdb2gmx
f
o
r nonstandard residue types
commit
|
commitdiff
|
tree
2018-01-10
E
rik Lindahl
C
l
arif
i
ed gmx rmsf docume
n
tation
commit
|
commitdiff
|
tree
2018-01-05
Erik Lin
d
ahl
T
e
st t
h
at nv
c
c/host compiler combo wo
r
k
s
commit
|
commitdiff
|
tree
2018-01-05
E
rik L
i
ndahl
Make
T
N
G wr
i
tin
g
work w
i
th multiple iden
t
ical steps
commit
|
commitdiff
|
tree
2018-01-05
E
r
ik Lindahl
Add AVX
_
512 and K
N
C
s
ymbols to FFTW SIM
D
t
est
commit
|
commitdiff
|
tree
2018-01-04
Erik Lin
d
ahl
I
m
pro
v
e frame tim
e
/
s
te
p
handling in trjco
n
v
commit
|
commitdiff
|
tree
2018-01-04
Erik Li
n
dahl
Implement c
h
anges
for CMake policy 0
0
6
8
commit
|
commitdiff
|
tree
2018-01-03
E
r
ik
Lindahl
F
ix
trjconv for tdump<frame timeste
p
commit
|
commitdiff
|
tree
2018-01-03
Erik Lind
a
hl
Fix index error
in gmx chi
commit
|
commitdiff
|
tree
2018-01-03
Er
i
k
Lindahl
Fix complexity for la
r
ge exclusion orders
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Don't
al
l
ow multiple e
n
ergy groups
for GPU r
u
n
s
commit
|
commitdiff
|
tree
2018-01-03
Erik
Lin
d
ahl
Remove
dup
l
i
c
ations in G
M
XLIB search
p
a
t
h
s
commit
|
commitdiff
|
tree
2018-01-03
Er
i
k
L
i
n
d
ahl
A
v
o
i
d FTZ
triggering simd
tes
t
failure
s
commit
|
commitdiff
|
tree
2018-01-02
E
rik Lindah
l
Document requi
r
e
d
pos
i
tion restraint
file
s
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
All
o
w empty l
i
nes in hdb files
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindah
l
Fix
OpenCL
c
o
mpiles on Mac
OS
commit
|
commitdiff
|
tree
2018-01-02
Erik
Li
n
dahl
Im
p
rove
manual fro
m
comments b
y
G
ang
L
iu
commit
|
commitdiff
|
tree
2018-01-02
E
r
ik L
i
ndahl
Ma
k
e
it
e
x
plicit that time units
a
pply to be
g
i
n/end
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Don't require matching
n
a
m
es betwe
e
n rtp and tdb
fil
e
s
commit
|
commitdiff
|
tree
2018-01-02
E
r
i
k
L
i
ndahl
Don't w
r
ite reference pull group 0 to log
commit
|
commitdiff
|
tree
2018-01-01
Erik Lindahl
Fix gm
x
density for
n
on-mass c
a
lculations
commit
|
commitdiff
|
tree
2018-01-01
E
rik Lind
a
hl
C
l
arify XTC error message
commit
|
commitdiff
|
tree
2017-12-26
Erik Lindahl
Fix b
u
il
d
s on ARM & clari
f
y (ARM) GPU
s
u
ppor
t
commit
|
commitdiff
|
tree
2017-12-19
E
r
i
k
Lind
a
hl
Us
e
reduced d
e
fa
u
lt tolerance
s
for
tpx
c
omparison
commit
|
commitdiff
|
tree
2017-12-14
Erik
Lindahl
Work aroun
d
AVX
-
5
12
i
ssue
s
i
n
gcc
-
5
.
4
and 7
.
1
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindahl
Fix P
B
C
e
rror in gmx_spatial
commit
|
commitdiff
|
tree
2017-12-12
Erik Lindahl
Documented power spectrum
t
o
g
mx velac
c
commit
|
commitdiff
|
tree
2017-12-12
Erik L
i
nda
h
l
Requir
e
TPR file f
o
r gmx cluster
commit
|
commitdiff
|
tree
2017-12-12
Erik Li
n
d
a
h
l
Disallow ascii formats f
o
r gmx trjcat
commit
|
commitdiff
|
tree
2017-12-11
Erik Lindahl
Re
m
o
v
e duplicated lines from O
P
LS ffbond
e
d
.
itp
commit
|
commitdiff
|
tree
2017-12-11
Er
i
k
Lindahl
Do
n
'
t warn
a
bout NVM
L
clocks that are at max
commit
|
commitdiff
|
tree
2017-12-10
Erik Lind
a
hl
Revert
"
Disab
l
e
de
f
ault-on NVML support
i
n
CMak
e
"
commit
|
commitdiff
|
tree
2017-12-07
Er
i
k
Lindahl
Added cool quote from
V
iveca's def
e
nse
commit
|
commitdiff
|
tree
2017-12-04
Erik
L
indahl
Fix
compilation issues for AVX-512
commit
|
commitdiff
|
tree
2017-11-28
Er
i
k Lin
d
ahl
F
ix AVX-512 SIMD t
e
s
t for C
commit
|
commitdiff
|
tree
2017-11-28
Erik Lin
d
a
h
l
I
m
prove status messages for SI
M
D checks
commit
|
commitdiff
|
tree
2017-11-27
Erik L
i
ndahl
T
est more
A
VX-51
2
F inst
r
uctions befo
r
e e
n
a
b
ling support
commit
|
commitdiff
|
tree
2017-11-24
Erik Lindahl
D
e
tect AV
X
-512
F
MA units t
o
c
h
oo
s
e best SIMD
commit
|
commitdiff
|
tree
2017-11-21
Eri
k
Lindahl
Separate
S
IMD
f
la
g
de
t
ection from
management
commit
|
commitdiff
|
tree
2017-11-12
Eri
k
Lindahl
Only issue FFT warning messages on change
s
commit
|
commitdiff
|
tree
2017-09-12
Er
i
k Lindahl
Improve accu
r
a
cy of
SIMD exp for small ar
g
s
commit
|
commitdiff
|
tree
2017-09-04
Er
i
k
Lindahl
More SIMD ma
t
h argume
n
t checking,
added un
s
afe opt
i
ons
commit
|
commitdiff
|
tree
2017-08-28
Erik Lin
d
ahl
Improved SIMD test data to use all bit
s
commit
|
commitdiff
|
tree
2017-06-26
E
r
ik Lind
a
hl
Fi
x
ARM NEON simd debug builds
commit
|
commitdiff
|
tree
2017-06-13
Erik Lindahl
More quotes
commit
|
commitdiff
|
tree
2017-05-23
Erik
L
indah
l
Up
d
a
t
ed cool
q
uotes
commit
|
commitdiff
|
tree
2017-04-17
Eri
k
Lindahl
Fixe
d
AV
X
-512F comp
i
ler f
l
ags
commit
|
commitdiff
|
tree
2017-03-19
E
r
ik Lindahl
Use
OpenMP up to 16
t
hreads with AMD Ryzen
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
128-bit AVX2 SI
M
D for AMD
R
yzen
commit
|
commitdiff
|
tree
2017-03-14
E
ri
k
Lindahl
Fi
x
gcc compiles of
A
VX-512 SIMD
commit
|
commitdiff
|
tree
2017-02-09
Eri
k
Lindahl
Work a
r
o
und false
xlc-13
.
1
.
5 bug in
SIMD
test
commit
|
commitdiff
|
tree
2016-10-17
Erik Linda
h
l
New classes for
splin
e
interpolation
t
ables
commit
|
commitdiff
|
tree
2016-09-07
Erik Lind
a
hl
Bump oldest
c
mak
e
,
compiler and C
U
D
A versions required
commit
|
commitdiff
|
tree
2016-08-05
Eri
k
Linda
h
l
Fix
prope
r
relative toler
a
nc
e
ch
e
cki
n
g in te
s
tutils
commit
|
commitdiff
|
tree
2016-07-11
Erik
L
indah
l
Fi
x
membed with p
a
rtial revert
of
2
9943f
commit
|
commitdiff
|
tree
2016-07-09
Erik Lindahl
Ha
r
dware detection clean-up and pre
/
post-proces
s
ing
commit
|
commitdiff
|
tree
2016-07-09
Erik Linda
h
l
P
r
event fragile u
s
e cases of checkpoint appending
commit
|
commitdiff
|
tree
2016-07-08
Erik Lin
d
ahl
U
p
date a
f
finit
y
chec
k
i
n
g
f
o
r
In
t
el
c
omp
i
ler
commit
|
commitdiff
|
tree
2016-07-08
Erik L
i
ndahl
Add
detection for ARMv7 cycle cou
n
ter sup
p
ort
commit
|
commitdiff
|
tree
2016-07-08
Erik Lin
d
ahl
Work ar
o
und
compiler issue w
i
th
r
a
ndom t
e
st
commit
|
commitdiff
|
tree
2016-07-07
Eri
k
L
inda
h
l
Red
u
ce hwloc & cpuid test req
u
ir
e
ments
commit
|
commitdiff
|
tree
2016-06-08
Eri
k
Lindahl
Disab
l
e s
t
atic li
b
cudart on
OS
X
commit
|
commitdiff
|
tree
2016-06-04
Erik
Lindahl
Check
numb
e
r of
items re
a
d in mdp statements
commit
|
commitdiff
|
tree
2016-05-27
Erik
Lin
d
ahl
Detect the usage of hwtop XML
caching
commit
|
commitdiff
|
tree
2016-05-21
Erik Lindah
l
Disable automated FF
T
W
3 b
u
ilds on Wind
o
ws
commit
|
commitdiff
|
tree
2016-05-10
Erik Lind
a
hl
Fixed large
f
i
le issue
o
n 32-bit plat
f
orms
commit
|
commitdiff
|
tree
2016-05-10
Erik Lin
d
ahl
Fix
precisi
o
n
l
oss in t
a
bulat
e
d normal dis
t
r
ibuti
o
n
commit
|
commitdiff
|
tree
2016-05-10
Eri
k
Lindahl
F
lu
s
h stream
s
when not writing
newl
i
ne cha
r
acter
commit
|
commitdiff
|
tree
2016-05-09
Erik
L
inda
h
l
Improved description for GPU/CPU time
rati
o
commit
|
commitdiff
|
tree
2016-05-08
Erik L
i
ndahl
F
ix Luzar/Chander literat
u
re refe
r
ence in g_hbond
commit
|
commitdiff
|
tree
2016-05-05
Erik Lindahl
Fix SIMD detection on AMD A
V
X CPUs w/o fma (mast
e
r)
commit
|
commitdiff
|
tree
2016-05-05
E
rik Lindahl
Avoid allocating
h
eap memory
f
o
r tabu
l
ated d
i
s
tributi
o
n
commit
|
commitdiff
|
tree
2016-04-04
Erik Lind
a
hl
Fix
h
w
l
oc n
a
r
r
owing warning on 32-bi
t
a
r
chi
t
e
c
tures
commit
|
commitdiff
|
tree
2016-04-04
Erik Lindahl
F
ix com
p
i
le error for
I
BM VMX on p
p
c64
commit
|
commitdiff
|
tree
2016-04-04
Erik
L
i
n
dahl
Fix SIM
D
detection on new AMD
A
VX CPUs
w
/o fma
commit
|
commitdiff
|
tree
2016-04-03
Erik Lindah
l
F
i
x unit test segf
a
ult
s
w
i
th
gcc-6
.
0
commit
|
commitdiff
|
tree
2016-04-03
Erik Lin
d
ahl
Fix i
n
co
r
rect retur
n
type for scalar ver
s
ion of simd
.
.
.
commit
|
commitdiff
|
tree
2016-03-09
E
r
i
k
Lindahl
Random
engine
s
&
distributions as proper
C
++11
clas
s
e
s
commit
|
commitdiff
|
tree
next