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Enable CI testing of OpenAPI / OpenCL
2020-08-20
E
rik Li
n
dahl
Ena
b
le
CI testing of OpenAPI / OpenCL
commit
|
commitdiff
|
tree
2020-08-13
Er
i
k Lind
a
h
l
CMake S
Y
CL & Intel OpenMP han
d
ling
commit
|
commitdiff
|
tree
2020-08-04
Erik Lindahl
Si
m
plified
unif
o
rm GPU s
e
lection
i
n CMake
commit
|
commitdiff
|
tree
2020-06-17
Erik Lindahl
Simp
l
ifie
d
uniform
GPU
selection in CMake
commit
|
commitdiff
|
tree
2020-06-15
Erik
Li
n
dahl
Replace trivalue
options with plain boolea
n
s
commit
|
commitdiff
|
tree
2020-06-11
Erik
L
inda
h
l
R
e
place trivalue options with plai
n
booleans
commit
|
commitdiff
|
tree
2020-06-10
Erik L
i
n
dahl
Replace automatic rdts
c
p
c
h
ecks wi
t
h
boolean opti
o
n
commit
|
commitdiff
|
tree
2020-06-09
E
r
ik
Lindahl
Avoid u
s
ing AUTO settings in
CI builds
commit
|
commitdiff
|
tree
2020-06-03
Eri
k
Linda
h
l
R
emove 'register'
storage clas
s
in clFFT
commit
|
commitdiff
|
tree
2020-05-25
E
r
i
k
L
in
d
ahl
Fix warnin
g
s on l
l
vm 11 c
o
mpiler
s
commit
|
commitdiff
|
tree
2020-01-07
Erik Lindahl
Writ
e
T
P
R
body as opaque XDR data in big-endian for
m
at
commit
|
commitdiff
|
tree
2020-01-01
E
r
ik Lindahl
Add link t
o
p
aper e
x
p
lain
i
ng GROMOS twin-range
i
s
sues
.
commit
|
commitdiff
|
tree
2019-12-29
Eri
k
L
i
nda
h
l
Wr
i
te
T
PR body as opaque XDR
d
ata
i
n big-en
d
ian format
commit
|
commitdiff
|
tree
2019-11-13
Er
i
k Li
n
dahl
Updated physical c
o
nsta
n
ts to CODATA 2
0
18
commit
|
commitdiff
|
tree
2019-11-06
Eri
k
L
i
ndah
l
W
ork around broken
A
p
p
le c
o
mpilers in M
a
c OS 10
.
15
commit
|
commitdiff
|
tree
2019-11-06
E
r
ik Lindahl
Wor
k
ar
o
un
d
broken Apple compilers
i
n Mac OS 10
.
15
commit
|
commitdiff
|
tree
2019-09-13
E
r
ik Lin
d
ahl
A
d
d rounding correcti
o
n to unsafe simd e
x
p
t
ests too
commit
|
commitdiff
|
tree
2019-09-13
E
r
ik
Lindahl
F
ix clang tidy
w
arnin
g
s
i
n SIMD code
commit
|
commitdiff
|
tree
2019-09-12
Erik Lindahl
Adjust te
s
t range an
d
fix single
a
ccura
c
y t
e
sts
commit
|
commitdiff
|
tree
2019-09-12
E
r
i
k Li
n
d
a
hl
Ad
d
ed SIMD cbrt and invcbrt
functions
commit
|
commitdiff
|
tree
2019-09-12
Erik Lindah
l
Added
SI
M
D log2 and
p
ow
math f
u
nctions
commit
|
commitdiff
|
tree
2019-09-12
Er
i
k Lindahl
Upda
t
e SI
M
D mat
h
tests
a
nd
improv
e
accu
r
a
c
y
commit
|
commitdiff
|
tree
2019-09-03
E
r
ik Lindahl
Fix CP
U
detec
t
ion and SIMD on moder
n
Ma
c
/cm
a
ke c
o
m
b
os
commit
|
commitdiff
|
tree
2019-08-30
Erik
L
indahl
Fix CPU detection and
SIMD on modern Mac/cma
k
e
combo
s
commit
|
commitdiff
|
tree
2019-08-29
Erik
L
i
ndahl
Some quotes I bumped
i
nt
o
las
t
week
commit
|
commitdiff
|
tree
2019-08-23
E
r
i
k
Li
n
d
ahl
Default to AVX2_256
S
IMD f
o
r Zen2
commit
|
commitdiff
|
tree
2019-08-20
Erik Lindahl
A
void using GMX_S
I
MD macros t
o
d
e
t
e
ct _mm_pause()
commit
|
commitdiff
|
tree
2019-06-09
Erik Lind
a
hl
More quot
e
s
commit
|
commitdiff
|
tree
2019-05-16
Erik Lindahl
Added more quotes
commit
|
commitdiff
|
tree
2018-08-14
Eri
k
L
indahl
Fix SIMD anyTrue bug,
and
add better
unit
t
est
commit
|
commitdiff
|
tree
2018-06-06
E
rik Lin
d
ahl
Use
def
a
ul
t
CMake path vari
a
b
les
commit
|
commitdiff
|
tree
2018-06-06
Erik
Lindahl
Bum
p
GMX_BUILD_OWN_FF
T
W to 3
.
3
.
8 to
avoid bugs
commit
|
commitdiff
|
tree
2018-01-10
Erik
Lindahl
Improve pdb2gm
x
for nonstandard resi
d
ue t
y
p
e
s
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
Clarified gmx rmsf documentatio
n
commit
|
commitdiff
|
tree
2018-01-05
Eri
k
Lind
a
hl
Test that nvcc/host compiler combo wor
k
s
commit
|
commitdiff
|
tree
2018-01-05
Erik Lindahl
Make
T
NG writing work
w
ith mu
l
tiple identical steps
commit
|
commitdiff
|
tree
2018-01-05
Erik Lindahl
Add A
V
X_512 and K
N
C symbols to FFTW SIMD test
commit
|
commitdiff
|
tree
2018-01-04
Erik Lindahl
Improve frame time
/
step handling in trjco
n
v
commit
|
commitdiff
|
tree
2018-01-04
Erik Lindahl
I
mplem
e
nt changes for CMake policy 0068
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
F
i
x trjconv for
t
dump<frame timestep
commit
|
commitdiff
|
tree
2018-01-03
Erik
Linda
h
l
Fix index
e
r
r
or
in gm
x
chi
commit
|
commitdiff
|
tree
2018-01-03
Erik L
i
n
d
a
hl
Fix complexity
fo
r
large exclusion order
s
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Don't allow multiple energy
g
roups
for
G
P
U
runs
commit
|
commitdiff
|
tree
2018-01-03
Erik
L
indahl
R
e
m
ove duplic
a
tions in GMXLIB search paths
commit
|
commitdiff
|
tree
2018-01-03
Erik Linda
h
l
A
voi
d
FTZ triggering simd te
s
t failure
s
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindah
l
Doc
u
ment required position restraint f
i
l
es
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Allow empty lines in hdb files
commit
|
commitdiff
|
tree
2018-01-02
Erik
L
indahl
Fix OpenCL
c
o
mpiles on Mac
OS
commit
|
commitdiff
|
tree
2018-01-02
Eri
k
Lindahl
Impr
o
v
e man
u
al
fro
m
c
om
m
ents b
y
Gang
L
iu
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Ma
k
e it
explicit that t
i
me unit
s
apply to be
g
i
n/end
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Don't require matching nam
e
s be
t
ween rtp
a
nd
tdb files
commit
|
commitdiff
|
tree
2018-01-02
Erik L
i
n
dahl
D
o
n't writ
e
reference pull
g
roup
0
to
l
og
commit
|
commitdiff
|
tree
2018-01-01
Erik
Lindahl
Fix gmx density for non-mass cal
c
ulat
i
o
ns
commit
|
commitdiff
|
tree
2018-01-01
Erik L
i
ndahl
Clarify XTC error
messa
g
e
commit
|
commitdiff
|
tree
2017-12-26
Erik Lin
d
ahl
Fix builds on ARM &
cla
r
ify (ARM)
GP
U
supp
o
rt
commit
|
commitdiff
|
tree
2017-12-19
Erik Lindahl
Use
reduced default tolerances for
tpx comparison
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindahl
Wo
r
k
a
round AVX-5
1
2 issues i
n
gcc-5
.
4
a
nd 7
.
1
commit
|
commitdiff
|
tree
2017-12-14
Er
i
k
Lindahl
Fix PBC error
i
n gmx_spatial
commit
|
commitdiff
|
tree
2017-12-12
Erik
L
indahl
Doc
u
men
t
ed pow
e
r sp
e
c
t
rum to
g
mx vel
a
cc
commit
|
commitdiff
|
tree
2017-12-12
Erik Lindahl
Requi
r
e T
P
R file for gmx
cluster
commit
|
commitdiff
|
tree
2017-12-12
Er
i
k
Linda
h
l
D
i
sallo
w
as
c
i
i
formats for gmx trjcat
commit
|
commitdiff
|
tree
2017-12-11
Erik Lin
d
ahl
Rem
o
ve
dup
l
ica
t
e
d
lines
from OPLS ffbonde
d
.
it
p
commit
|
commitdiff
|
tree
2017-12-11
Erik Lindahl
Do
n
't warn
a
bo
u
t NVML cloc
k
s tha
t
are
at ma
x
commit
|
commitdiff
|
tree
2017-12-10
E
r
ik Lindahl
Rev
e
rt "
D
isable de
f
ault
-
on NVM
L
support in CMake"
commit
|
commitdiff
|
tree
2017-12-07
Erik L
i
nd
a
hl
Added cool quote fr
o
m
V
iveca's defens
e
commit
|
commitdiff
|
tree
2017-12-04
Erik Lindahl
Fix comp
i
lat
i
o
n issu
e
s
for AVX-5
1
2
commit
|
commitdiff
|
tree
2017-11-28
Erik Lindahl
Fix AVX
-
512 SIMD test for C
commit
|
commitdiff
|
tree
2017-11-28
Er
i
k Lind
a
hl
Impro
v
e s
t
a
t
us messages for SIMD
c
hecks
commit
|
commitdiff
|
tree
2017-11-27
Erik Li
n
dahl
Test
m
ore
A
VX-5
1
2
F
instructions before enabling support
commit
|
commitdiff
|
tree
2017-11-24
Erik Lindahl
Detect A
V
X-5
1
2 F
M
A
unit
s
to choose best SIMD
commit
|
commitdiff
|
tree
2017-11-21
Erik
L
in
d
ahl
Separate SIMD flag detection from ma
n
a
g
eme
n
t
commit
|
commitdiff
|
tree
2017-11-12
Erik Lind
a
hl
O
nly issue FFT warning messages on changes
commit
|
commitdiff
|
tree
2017-09-12
Eri
k
Lindahl
I
mprove accu
r
acy of SI
M
D exp for smal
l
arg
s
commit
|
commitdiff
|
tree
2017-09-04
Erik Li
n
dahl
More SIMD math
a
rg
u
ment checking
,
adde
d
unsa
f
e options
commit
|
commitdiff
|
tree
2017-08-28
Er
i
k Li
n
dahl
Impr
o
ved
SIM
D
t
e
st data
t
o use all
bits
commit
|
commitdiff
|
tree
2017-06-26
E
r
ik Lind
a
hl
Fix A
R
M NEON simd debug build
s
commit
|
commitdiff
|
tree
2017-06-13
Erik
L
indahl
More
q
uotes
commit
|
commitdiff
|
tree
2017-05-23
Eri
k
L
i
ndahl
Updated c
o
o
l q
u
otes
commit
|
commitdiff
|
tree
2017-04-17
Erik Lindahl
F
ixed AVX-512F compiler
f
lag
s
commit
|
commitdiff
|
tree
2017-03-19
E
r
i
k
Li
n
d
ahl
Us
e
OpenMP up
t
o 16 t
h
re
a
ds with AMD Ryze
n
commit
|
commitdiff
|
tree
2017-03-19
Erik L
i
ndahl
128-bit
A
VX2 SI
M
D for AMD Ryzen
commit
|
commitdiff
|
tree
2017-03-14
Eri
k
Lindahl
Fix gcc compiles
o
f AVX-512 SIMD
commit
|
commitdiff
|
tree
2017-02-09
E
r
ik Lindahl
Work a
r
o
und
f
al
s
e xlc-13
.
1
.
5 bug in SIMD
t
est
commit
|
commitdiff
|
tree
2016-10-17
Erik Lindahl
New classes fo
r
spline inter
p
ol
a
t
i
on tables
commit
|
commitdiff
|
tree
2016-09-07
E
rik Lindahl
Bump oldest
c
m
a
k
e,
compiler and CUDA ve
r
sions
r
e
q
uired
commit
|
commitdiff
|
tree
2016-08-05
Eri
k
L
indahl
Fi
x
proper relative t
o
ler
a
nce checking in testu
t
i
ls
commit
|
commitdiff
|
tree
2016-07-11
Erik L
i
n
d
ahl
Fix m
e
mbed wit
h
p
a
r
t
ial re
v
ert of
29943f
commit
|
commitdiff
|
tree
2016-07-09
Erik Lindahl
Hardware
d
et
e
ct
i
on clean-
u
p and pre/post-pr
o
cessi
n
g
commit
|
commitdiff
|
tree
2016-07-09
Erik Lindahl
P
r
event fragile
u
se cases of checkpoint appending
commit
|
commitdiff
|
tree
2016-07-08
E
rik Lin
d
a
hl
Update affini
t
y check
i
ng
f
or Inte
l
co
m
piler
commit
|
commitdiff
|
tree
2016-07-08
Erik Li
n
d
ahl
A
dd dete
c
tion f
o
r ARMv7 cycle counter support
commit
|
commitdiff
|
tree
2016-07-08
Erik Lin
d
a
hl
W
o
rk
aro
u
nd c
o
m
p
i
l
e
r issue wi
t
h random
t
e
s
t
commit
|
commitdiff
|
tree
2016-07-07
Erik
L
i
ndahl
Reduce hwloc & c
p
uid test requirements
commit
|
commitdiff
|
tree
2016-06-08
Erik L
i
n
dahl
Disa
b
le
s
t
atic libcudart on
OS X
commit
|
commitdiff
|
tree
2016-06-04
Erik Lindahl
C
h
e
c
k nu
m
ber of item
s
read in md
p
sta
t
ements
commit
|
commitdiff
|
tree
2016-05-27
Er
i
k Lindahl
Detect the
us
a
ge of hwtop
XML caching
commit
|
commitdiff
|
tree
2016-05-21
Erik Lin
d
ahl
Disable automa
t
e
d FFTW3 builds on Wind
o
w
s
commit
|
commitdiff
|
tree
2016-05-10
Erik L
i
ndahl
Fixed l
a
rg
e
file issue on 32
-
bit platfor
m
s
commit
|
commitdiff
|
tree
2016-05-10
E
r
ik
Lind
a
hl
Fix
p
r
ecision loss in tabulated nor
m
al
d
i
s
tribu
t
ion
commit
|
commitdiff
|
tree
2016-05-10
Erik Li
n
dahl
Flu
s
h streams when
n
ot writing
ne
w
line c
h
aracter
commit
|
commitdiff
|
tree
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