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Wrong logic was used
2020-09-15
E
r
ik Lindahl
Ena
b
le GMX_GP
U
=
SYCL comp
i
l
es
commit
|
commitdiff
|
tree
2020-09-15
Erik Lindahl
F
i
x minor warnings noticed by Intel compilers
commit
|
commitdiff
|
tree
2020-08-20
Erik Li
n
dahl
Enabl
e
CI testing of OpenAP
I
/ OpenCL
commit
|
commitdiff
|
tree
2020-08-13
Erik Li
n
dahl
C
M
ake SYCL
&
Intel
O
pen
M
P handling
commit
|
commitdiff
|
tree
2020-08-04
Erik
Li
n
dahl
Simplified u
n
iform GPU selection in CMak
e
commit
|
commitdiff
|
tree
2020-06-17
Erik
Lindahl
Simpl
i
fied
uniform
G
PU selection
in
CMake
commit
|
commitdiff
|
tree
2020-06-15
Erik
L
i
ndahl
Replace tri
v
alu
e
o
ptions with pl
a
in booleans
commit
|
commitdiff
|
tree
2020-06-11
Erik Li
n
dahl
Re
p
lac
e
trivalue options w
i
th p
l
ain booleans
commit
|
commitdiff
|
tree
2020-06-10
Erik Lindahl
Replace
a
u
t
omatic rdtscp ch
e
cks wi
t
h boo
l
ean option
commit
|
commitdiff
|
tree
2020-06-09
Erik Lindah
l
Avoid usin
g
AUTO settings in CI build
s
commit
|
commitdiff
|
tree
2020-06-03
Erik
Lindahl
Remove 'register
'
storage class in clFFT
commit
|
commitdiff
|
tree
2020-05-25
Eri
k
Lindahl
Fix warnings
on llvm 11 compilers
commit
|
commitdiff
|
tree
2020-01-07
Er
i
k Lindahl
Write TPR body as opaque
X
DR data in
b
i
g-e
n
di
a
n
format
commit
|
commitdiff
|
tree
2020-01-01
Erik
Lindahl
Add
l
ink
t
o p
a
per e
x
pl
a
i
ning
G
RO
M
OS tw
i
n
-
r
ange
is
s
u
e
s
.
commit
|
commitdiff
|
tree
2019-12-29
E
rik
Li
n
d
ahl
Write TPR
b
ody
as opaque XDR
d
ata in big-e
n
di
a
n format
commit
|
commitdiff
|
tree
2019-11-13
Erik Lindahl
Updated
p
hy
s
ic
a
l
c
onstants to CODATA 2018
commit
|
commitdiff
|
tree
2019-11-06
Erik
L
indahl
Work around br
o
ken
Apple compilers in Mac OS
1
0
.
15
commit
|
commitdiff
|
tree
2019-11-06
Erik
L
indahl
Work arou
n
d
broke
n
Apple compilers in Mac OS 1
0
.
15
commit
|
commitdiff
|
tree
2019-09-13
Erik Lindahl
Add roundin
g
correction to u
n
safe simd
ex
p
t
est
s
too
commit
|
commitdiff
|
tree
2019-09-13
Er
i
k L
i
ndahl
Fix clang tidy warni
n
g
s in SIMD
c
o
d
e
commit
|
commitdiff
|
tree
2019-09-12
Erik Lindahl
Adjust t
e
st range an
d
fix sin
g
leacc
u
rac
y
t
e
sts
commit
|
commitdiff
|
tree
2019-09-12
Eri
k
Lindahl
Added SIMD cbr
t
and invcbrt functions
commit
|
commitdiff
|
tree
2019-09-12
Er
i
k
Linda
h
l
Add
e
d SI
M
D log2 and pow math functions
commit
|
commitdiff
|
tree
2019-09-12
Er
i
k Lindahl
Update SIMD math tests
a
nd improve accu
r
ac
y
commit
|
commitdiff
|
tree
2019-09-03
Erik Lin
d
a
h
l
Fix CPU
d
etect
i
o
n
and
S
I
M
D on
m
o
dern Mac/c
m
ake combo
s
commit
|
commitdiff
|
tree
2019-08-30
Erik Lindahl
Fi
x
CPU
d
etection
and SIMD on modern Mac
/
cmake combos
commit
|
commitdiff
|
tree
2019-08-29
E
r
ik Li
n
da
h
l
S
o
m
e quotes I bum
p
ed into last week
commit
|
commitdiff
|
tree
2019-08-23
Er
i
k Lindahl
Default to AVX2
_
256 SIMD for Zen2
commit
|
commitdiff
|
tree
2019-08-20
Erik Lind
a
hl
Avoi
d
using
G
MX_SIMD macros t
o
de
t
ect _mm_pause()
commit
|
commitdiff
|
tree
2019-06-09
Erik Lindahl
M
o
r
e quotes
commit
|
commitdiff
|
tree
2019-05-16
Er
i
k Lindahl
A
dded
more
quotes
commit
|
commitdiff
|
tree
2018-08-14
Eri
k
Lindahl
Fix SIMD anyT
r
u
e bug,
a
nd
a
d
d
b
e
tter unit tes
t
commit
|
commitdiff
|
tree
2018-06-06
Erik
Lindahl
Use
d
efault CMake path variab
l
es
commit
|
commitdiff
|
tree
2018-06-06
Erik Lindahl
B
u
m
p
G
MX_BUILD_OWN_FFTW to 3
.
3
.
8
to
avoid bu
g
s
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
Improve pdb2g
m
x for
n
o
nstan
d
a
r
d resid
u
e types
commit
|
commitdiff
|
tree
2018-01-10
Erik L
i
ndahl
C
l
a
r
ified gmx rmsf documenta
t
ion
commit
|
commitdiff
|
tree
2018-01-05
Erik Lindahl
Test that nvcc/host compiler combo wor
k
s
commit
|
commitdiff
|
tree
2018-01-05
Erik
Lindahl
Make TNG writing work with mu
l
tiple identical ste
p
s
commit
|
commitdiff
|
tree
2018-01-05
Erik Lindahl
Add AVX_51
2
an
d
KNC sym
b
ols to F
F
TW SIMD tes
t
commit
|
commitdiff
|
tree
2018-01-04
Eri
k
L
i
ndah
l
Impro
v
e
fr
a
me time/step
h
andli
n
g in trjconv
commit
|
commitdiff
|
tree
2018-01-04
Erik Lindah
l
Im
p
l
e
ment changes
f
or
CMake policy
0
06
8
commit
|
commitdiff
|
tree
2018-01-03
Erik
L
indahl
Fix trjconv for tdump<frame timestep
commit
|
commitdiff
|
tree
2018-01-03
Eri
k
L
i
n
d
a
hl
Fix
i
ndex error in gmx chi
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Fix complex
i
ty
f
or large excl
u
s
i
on orders
commit
|
commitdiff
|
tree
2018-01-03
E
r
ik
Lin
d
ahl
Don't a
l
low multiple energy gro
u
ps
for GPU runs
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Remo
v
e duplications in GMXL
I
B search paths
commit
|
commitdiff
|
tree
2018-01-03
Erik L
i
ndahl
Avoid FTZ triggering s
i
md t
e
st f
a
ilures
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Document req
u
ired p
o
sition restraint
f
i
le
s
commit
|
commitdiff
|
tree
2018-01-02
Eri
k
Lindahl
Allow empty lines i
n
h
d
b file
s
commit
|
commitdiff
|
tree
2018-01-02
Eri
k
Lind
a
h
l
Fix OpenC
L
co
m
pil
e
s
on Mac OS
commit
|
commitdiff
|
tree
2018-01-02
Erik
L
indahl
Impro
v
e manual fro
m
commen
t
s by
G
ang L
i
u
commit
|
commitdiff
|
tree
2018-01-02
Erik
L
indahl
Make it explicit that
t
ime units apply to b
e
gin/end
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
E
rik
L
in
d
ahl
D
o
n't require
m
atching names between
r
tp and
td
b
files
commit
|
commitdiff
|
tree
2018-01-02
E
r
ik Lindahl
Don't writ
e
r
eference pull
group 0 to log
commit
|
commitdiff
|
tree
2018-01-01
Erik Lindahl
Fix gmx density for no
n
-m
a
ss
calcul
a
tions
commit
|
commitdiff
|
tree
2018-01-01
Erik
Lindahl
Clar
i
f
y
XTC error message
commit
|
commitdiff
|
tree
2017-12-26
Eri
k
Lind
a
hl
Fix builds on ARM &
c
l
arify
(
A
R
M) GPU suppor
t
commit
|
commitdiff
|
tree
2017-12-19
Erik
L
i
ndahl
U
se r
e
duced defaul
t
tolera
n
ces for tpx
c
omp
a
rison
commit
|
commitdiff
|
tree
2017-12-14
E
r
ik
L
indahl
Work
a
r
ound AVX-512 issue
s
in gc
c
-5
.
4 and 7
.
1
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindahl
Fix
P
BC error
in
gmx
_
spatial
commit
|
commitdiff
|
tree
2017-12-12
Erik
Lindah
l
Do
c
umented powe
r
spectrum to
gmx velacc
commit
|
commitdiff
|
tree
2017-12-12
Erik
Li
n
dahl
R
equire TPR file
f
or gmx
c
luster
commit
|
commitdiff
|
tree
2017-12-12
Erik Lindahl
Disallow
asci
i
fo
r
mats for gmx trjcat
commit
|
commitdiff
|
tree
2017-12-11
Erik Lin
d
a
h
l
R
em
o
ve duplica
t
ed
l
ines from
O
P
LS ffbo
n
ded
.
itp
commit
|
commitdiff
|
tree
2017-12-11
Erik
L
indahl
Don't
war
n
about NV
M
L c
l
ocks that are
a
t
m
ax
commit
|
commitdiff
|
tree
2017-12-10
Erik Li
n
dahl
R
e
ver
t
"D
i
sab
l
e
d
efault
-
on NVM
L
sup
p
ort in CMake"
commit
|
commitdiff
|
tree
2017-12-07
Erik Lindahl
Added cool q
u
ot
e
from Vi
v
eca's defense
commit
|
commitdiff
|
tree
2017-12-04
E
r
i
k
Lindahl
F
ix compilatio
n
issu
e
s for AVX-512
commit
|
commitdiff
|
tree
2017-11-28
E
ri
k
Li
n
d
ah
l
Fix AVX-512 SIMD test for C
commit
|
commitdiff
|
tree
2017-11-28
Erik
Lindahl
Improve status messages for SIMD che
c
ks
commit
|
commitdiff
|
tree
2017-11-27
Erik Lindah
l
T
e
st
more AVX-512F instru
c
ti
o
ns
befor
e
en
a
bling support
commit
|
commitdiff
|
tree
2017-11-24
Eri
k
Lindahl
Detect AVX
-
512 FMA un
i
ts to choose best SIMD
commit
|
commitdiff
|
tree
2017-11-21
Erik Lindahl
Separate S
I
M
D
flag detection from ma
n
agem
e
nt
commit
|
commitdiff
|
tree
2017-11-12
Eri
k
Lindahl
Only issue
F
FT wa
r
ning me
s
s
ages on changes
commit
|
commitdiff
|
tree
2017-09-12
E
r
ik Li
n
dahl
Improve accuracy of SIMD exp for smal
l
args
commit
|
commitdiff
|
tree
2017-09-04
E
rik Lind
a
hl
More SIMD math argument
checking, ad
d
ed
unsafe options
commit
|
commitdiff
|
tree
2017-08-28
Erik Lindah
l
Improved SIMD test data to use
all bits
commit
|
commitdiff
|
tree
2017-06-26
Erik
Lindahl
Fix ARM NEON
s
i
md d
e
bug
bu
i
lds
commit
|
commitdiff
|
tree
2017-06-13
Erik
Lindahl
M
ore quotes
commit
|
commitdiff
|
tree
2017-05-23
Erik
Lindahl
Updated c
o
ol quotes
commit
|
commitdiff
|
tree
2017-04-17
Erik Lind
a
h
l
Fi
x
ed AVX-51
2
F
compiler fl
a
gs
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
Use OpenMP up to 16 thr
e
ad
s
w
i
th AMD
Ryzen
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
128
-
bit AVX2 SIMD
f
o
r
A
M
D R
y
z
e
n
commit
|
commitdiff
|
tree
2017-03-14
Erik L
i
n
dahl
Fix gc
c
compi
l
es o
f
AVX-512 SIMD
commit
|
commitdiff
|
tree
2017-02-09
Erik
L
i
ndahl
Wor
k
around false xlc-13
.
1
.
5
bug in SIMD
t
est
commit
|
commitdiff
|
tree
2016-10-17
Erik Linda
h
l
New classes fo
r
spline interpolation tables
commit
|
commitdiff
|
tree
2016-09-07
Erik Lindahl
Bump oldest c
m
ake, c
o
m
piler
a
n
d C
U
DA versions require
d
commit
|
commitdiff
|
tree
2016-08-05
Erik Linda
h
l
Fix proper relative tol
e
rance che
c
kin
g
in testu
t
ils
commit
|
commitdiff
|
tree
2016-07-11
Erik
L
in
d
ahl
Fix membed with
pa
r
tial
r
e
vert
o
f 299
4
3f
commit
|
commitdiff
|
tree
2016-07-09
Erik Lindahl
Har
d
ware detec
t
ion cl
e
an-up and
p
re/post-processing
commit
|
commitdiff
|
tree
2016-07-09
Erik Li
n
dahl
Preve
n
t fra
g
ile us
e
cases of
c
he
c
kp
o
int
app
e
n
ding
commit
|
commitdiff
|
tree
2016-07-08
E
rik
Li
n
dahl
Upd
a
te affinity check
i
ng f
o
r
Intel
c
o
m
piler
commit
|
commitdiff
|
tree
2016-07-08
Erik
Lindahl
A
d
d detection for A
R
M
v7 cycl
e
coun
t
er support
commit
|
commitdiff
|
tree
2016-07-08
E
rik Lindahl
W
o
rk
around compiler issue
with r
a
n
dom test
commit
|
commitdiff
|
tree
2016-07-07
Er
i
k
Lind
a
hl
Reduce hwloc & cp
u
id te
s
t requirement
s
commit
|
commitdiff
|
tree
2016-06-08
Erik Lindahl
Di
s
able sta
t
i
c
libcudart on O
S
X
commit
|
commitdiff
|
tree
2016-06-04
E
r
ik Lindahl
Check n
u
mber of
i
tems r
e
ad in mdp s
t
ateme
n
ts
commit
|
commitdiff
|
tree
2016-05-27
Erik Lindahl
Detect t
h
e
usage
of hwtop X
M
L
c
ac
h
ing
commit
|
commitdiff
|
tree
2016-05-21
Eri
k
Lindahl
Disable au
t
omat
e
d FFTW3 builds on Win
d
o
w
s
commit
|
commitdiff
|
tree
2016-05-10
Er
i
k
Lindahl
Fixe
d
lar
g
e file i
s
sue
o
n 32
-
bit platform
s
commit
|
commitdiff
|
tree
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