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Make sure frexp() returns correct for argument 0.0
2020-11-24
E
r
ik Lindah
l
Make
s
ure frexp() return
s
correct for arg
u
ment 0
.
0
commit
|
commitdiff
|
tree
2020-10-19
Erik Lindahl
Ne
w
T
w
itter-
b
ased quote
commit
|
commitdiff
|
tree
2020-10-07
Erik Li
n
dahl
New r
e
lease, new quotes!
commit
|
commitdiff
|
tree
2020-09-15
Erik Lindahl
Ena
b
le
G
MX_GPU=SYC
L
compiles
commit
|
commitdiff
|
tree
2020-09-15
Eri
k
Lindahl
Fix m
i
nor
warnings notic
e
d
by In
t
e
l
compilers
commit
|
commitdiff
|
tree
2020-08-20
Erik L
i
ndahl
E
n
a
b
le CI testing o
f
OpenAPI / Ope
n
CL
commit
|
commitdiff
|
tree
2020-08-13
Erik Lindahl
CMake SYCL & Intel
O
penMP handling
commit
|
commitdiff
|
tree
2020-08-04
Erik Lind
a
hl
Si
m
plified u
n
iform GPU s
e
lection in CMake
commit
|
commitdiff
|
tree
2020-06-17
Erik Lindah
l
Simpl
i
f
ied uniform GPU
s
election in CMake
commit
|
commitdiff
|
tree
2020-06-15
Erik Lindahl
R
epla
c
e
tri
v
alue options with plai
n
booleans
commit
|
commitdiff
|
tree
2020-06-11
E
rik Li
n
dahl
Re
p
lace tr
i
value options wi
t
h p
l
ain b
o
o
l
ea
n
s
commit
|
commitdiff
|
tree
2020-06-10
Erik Li
n
dahl
Rep
l
a
ce
a
uto
m
atic rd
t
scp
c
hec
k
s with boolean option
commit
|
commitdiff
|
tree
2020-06-09
E
r
ik Lind
a
hl
Avoid using
A
U
TO settings in
C
I builds
commit
|
commitdiff
|
tree
2020-06-03
Erik Lindahl
R
e
move 'register'
storage class in clFFT
commit
|
commitdiff
|
tree
2020-05-25
Erik
L
inda
h
l
Fi
x
warnings on
l
l
vm 11 co
m
pi
l
ers
commit
|
commitdiff
|
tree
2020-01-07
Erik Lindahl
Write TP
R
body
a
s opaque XDR data in bi
g
-e
n
dian format
commit
|
commitdiff
|
tree
2020-01-01
Erik Lin
d
a
h
l
Add l
i
nk to
paper explaining
G
ROMOS twin-rang
e
is
s
ues
.
commit
|
commitdiff
|
tree
2019-12-29
Erik Lindahl
Write TPR
body
as opaque XDR data in b
i
g
-
e
n
dian fo
r
mat
commit
|
commitdiff
|
tree
2019-11-13
Er
i
k
Linda
h
l
Updated physical constants to CODA
T
A 20
1
8
commit
|
commitdiff
|
tree
2019-11-06
Erik Lindahl
Work
a
round broken
A
pple com
p
ilers in Mac OS 10
.
15
commit
|
commitdiff
|
tree
2019-11-06
Erik Lindahl
Work a
r
o
und broke
n
Apple compiler
s
i
n
M
ac OS 10
.
15
commit
|
commitdiff
|
tree
2019-09-13
E
rik Lindah
l
Add rounding correc
t
i
o
n to
unsafe s
i
md exp tests too
commit
|
commitdiff
|
tree
2019-09-13
Erik Lindahl
Fix clang tid
y
warnings in
SIMD code
commit
|
commitdiff
|
tree
2019-09-12
Erik Lindahl
Adju
s
t
test ra
n
ge and fix singleaccuracy tes
t
s
commit
|
commitdiff
|
tree
2019-09-12
Erik Lindahl
Added SIMD
c
brt and invcb
r
t function
s
commit
|
commitdiff
|
tree
2019-09-12
Er
i
k Lindahl
A
dded
S
I
M
D log2 and pow
math fun
c
tions
commit
|
commitdiff
|
tree
2019-09-12
E
ri
k
Lindahl
Update S
I
MD
m
ath
t
ests
a
nd improve
a
c
curacy
commit
|
commitdiff
|
tree
2019-09-03
Erik Lindah
l
Fi
x
CPU detect
i
on and SIMD on modern Mac/c
m
ak
e
combos
commit
|
commitdiff
|
tree
2019-08-30
Erik
L
i
n
dahl
Fix CPU
detection an
d
SIMD on modern
Mac/cmake
combos
commit
|
commitdiff
|
tree
2019-08-29
Erik
L
ind
a
hl
So
m
e
quote
s
I b
u
m
p
ed int
o
l
as
t
week
commit
|
commitdiff
|
tree
2019-08-23
Erik Lindahl
D
e
f
ault t
o
AVX2_256 SIMD for Zen2
commit
|
commitdiff
|
tree
2019-08-20
Er
i
k
L
i
ndahl
Avoid usi
n
g
GMX_SIMD m
a
cros t
o
de
t
ect _m
m
_
p
ause(
)
commit
|
commitdiff
|
tree
2019-06-09
Erik Lindah
l
M
o
re
quot
e
s
commit
|
commitdiff
|
tree
2019-05-16
Erik
Lindahl
Added
mo
r
e
quotes
commit
|
commitdiff
|
tree
2018-08-14
Erik Lindahl
Fix SIM
D
an
y
True bug, and
a
d
d
better
unit test
commit
|
commitdiff
|
tree
2018-06-06
Erik
Lindahl
Use default CMake path var
i
ables
commit
|
commitdiff
|
tree
2018-06-06
Erik Li
n
d
a
hl
B
ump GMX_BUI
L
D_OWN_FF
T
W to
3
.
3
.
8
t
o avoi
d
bugs
commit
|
commitdiff
|
tree
2018-01-10
E
rik Lindah
l
Improve pdb2gmx for nonstandard residue types
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
Clarified gmx rmsf documentation
commit
|
commitdiff
|
tree
2018-01-05
Erik Lindah
l
Te
s
t that nvcc/host
compiler combo works
commit
|
commitdiff
|
tree
2018-01-05
Eri
k
Lin
d
a
h
l
Make TNG w
r
iting work
w
ith multiple id
e
ntical s
t
eps
commit
|
commitdiff
|
tree
2018-01-05
Erik
L
i
n
dahl
A
dd AVX_51
2
an
d
KNC sy
m
bols to FFTW
S
IMD test
commit
|
commitdiff
|
tree
2018-01-04
E
rik
L
i
ndahl
Impro
v
e frame time/step
handl
i
ng in trjcon
v
commit
|
commitdiff
|
tree
2018-01-04
Erik Lindah
l
Implement changes for
CMake
po
l
i
cy 0068
commit
|
commitdiff
|
tree
2018-01-03
E
rik Lindahl
Fix
trj
c
o
n
v for tdump
<
fr
a
me tim
e
step
commit
|
commitdiff
|
tree
2018-01-03
Erik
Lindahl
Fix ind
e
x
error
in gmx
chi
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Fix complexity
f
o
r
l
arge exclusion orders
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Don't all
o
w multi
p
le ene
r
gy groups for
G
PU
r
uns
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Remove dupl
i
cations in
G
M
X
L
IB search pat
h
s
commit
|
commitdiff
|
tree
2018-01-03
Erik L
i
ndahl
A
void
FTZ
t
riggering
simd test failur
e
s
commit
|
commitdiff
|
tree
2018-01-02
E
rik Lindahl
D
ocum
e
n
t
requi
r
e
d position rest
r
aint files
commit
|
commitdiff
|
tree
2018-01-02
Erik
L
in
d
ahl
A
llow em
p
ty lines
i
n
hdb files
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Fix OpenCL com
p
ile
s
o
n Mac OS
commit
|
commitdiff
|
tree
2018-01-02
Erik L
i
ndah
l
Improv
e
m
a
nual fro
m
c
o
m
m
en
t
s
b
y Gang Liu
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Make it e
x
p
licit that time units apply to
b
egin/en
d
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
E
r
i
k
Lindahl
Don't require matc
h
i
n
g
n
ames be
t
ween rtp
a
nd t
d
b files
commit
|
commitdiff
|
tree
2018-01-02
Erik L
i
ndahl
D
o
n
'
t write refere
n
ce pull
group 0 to log
commit
|
commitdiff
|
tree
2018-01-01
Erik
Li
n
dahl
Fix
g
m
x
den
s
ity for no
n
-mass
c
alculations
commit
|
commitdiff
|
tree
2018-01-01
Erik Lindahl
Clari
f
y XTC error message
commit
|
commitdiff
|
tree
2017-12-26
Erik
Li
n
d
a
hl
Fix bu
i
l
d
s on
A
R
M
&
c
l
arify
(
ARM) GPU support
commit
|
commitdiff
|
tree
2017-12-19
Erik
L
in
d
ahl
Use reduce
d
d
e
fault toleranc
e
s for tpx
c
o
mpari
s
on
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindahl
Work around
AVX-51
2
i
s
s
ues in gcc-5
.
4 an
d
7
.
1
commit
|
commitdiff
|
tree
2017-12-14
Er
i
k Lindahl
Fix PBC error in g
m
x_sp
a
tial
commit
|
commitdiff
|
tree
2017-12-12
Erik Lindahl
Do
c
u
m
ented p
o
wer
spectrum to gmx vel
a
cc
commit
|
commitdiff
|
tree
2017-12-12
Erik Lind
a
hl
Re
q
uire
TPR file for gm
x
cluster
commit
|
commitdiff
|
tree
2017-12-12
E
r
ik Lindahl
Disallow as
c
ii form
a
ts
f
o
r gmx trjcat
commit
|
commitdiff
|
tree
2017-12-11
Erik
Lind
a
hl
Re
m
ove duplicated li
n
e
s
f
rom O
P
L
S ffbonded
.
i
tp
commit
|
commitdiff
|
tree
2017-12-11
Erik
L
indahl
Don
'
t warn about NV
M
L clocks th
a
t are at max
commit
|
commitdiff
|
tree
2017-12-10
E
r
ik Lind
a
hl
Revert "Di
s
able
d
efault-on NVML support in CMake"
commit
|
commitdiff
|
tree
2017-12-07
Er
i
k Lindahl
Added
coo
l
q
u
ot
e
fr
o
m Viveca'
s
defense
commit
|
commitdiff
|
tree
2017-12-04
Erik Li
n
dahl
Fix compilation issues
f
or AVX-512
commit
|
commitdiff
|
tree
2017-11-28
E
rik L
i
nd
a
hl
Fix AVX-512 SIMD test for
C
commit
|
commitdiff
|
tree
2017-11-28
Erik Lindahl
Improve status mes
s
ages for
S
IM
D
checks
commit
|
commitdiff
|
tree
2017-11-27
Er
i
k Lindahl
Test more AV
X
-
5
12F
ins
t
ruction
s
before enabling support
commit
|
commitdiff
|
tree
2017-11-24
Er
i
k Lindahl
D
e
t
ect
AVX-
5
12
FMA
units to choose best SIMD
commit
|
commitdiff
|
tree
2017-11-21
Er
i
k Lindahl
S
epa
r
ate S
I
MD f
l
ag d
e
tection from management
commit
|
commitdiff
|
tree
2017-11-12
Erik Li
n
dahl
O
n
ly iss
u
e FFT warning messages on changes
commit
|
commitdiff
|
tree
2017-09-12
Erik Lindahl
Improve accuracy of S
I
MD e
x
p for small args
commit
|
commitdiff
|
tree
2017-09-04
Erik L
i
nda
h
l
More SIMD m
a
th
a
rg
u
ment checkin
g
, added uns
a
fe opti
o
ns
commit
|
commitdiff
|
tree
2017-08-28
Erik Lind
a
hl
Improve
d
SIMD test
data to
u
se all bits
commit
|
commitdiff
|
tree
2017-06-26
Eri
k
Lindahl
Fix ARM NEON simd debug
bui
l
ds
commit
|
commitdiff
|
tree
2017-06-13
Erik L
i
ndahl
Mor
e
qu
o
t
e
s
commit
|
commitdiff
|
tree
2017-05-23
Erik
L
indahl
Updated coo
l
quotes
commit
|
commitdiff
|
tree
2017-04-17
Erik Linda
h
l
F
ixed AVX
-
5
12F compiler flags
commit
|
commitdiff
|
tree
2017-03-19
Er
i
k Li
n
dahl
Us
e
OpenMP up to 16 threa
d
s with AMD Ryzen
commit
|
commitdiff
|
tree
2017-03-19
Er
i
k Lindah
l
128-bit AVX2 SIMD for AMD Ryzen
commit
|
commitdiff
|
tree
2017-03-14
E
r
ik L
i
ndahl
Fix gcc compiles
of
A
V
X
-512 SI
M
D
commit
|
commitdiff
|
tree
2017-02-09
Erik Lindahl
Work
around fa
l
se xl
c
-1
3
.
1
.
5 bug in
S
IMD test
commit
|
commitdiff
|
tree
2016-10-17
Erik Lindahl
New classes
for spline interpolation
t
ables
commit
|
commitdiff
|
tree
2016-09-07
E
r
ik Li
n
dahl
Bump
oldest cmake
,
compiler and
CUDA ve
r
sions required
commit
|
commitdiff
|
tree
2016-08-05
Erik Lindah
l
Fix proper relative tol
e
ran
c
e checking in
t
estu
t
ils
commit
|
commitdiff
|
tree
2016-07-11
Erik Lindahl
Fix
membed with partial r
e
vert of
2
9943f
commit
|
commitdiff
|
tree
2016-07-09
Erik
L
indahl
Hardware detection clean-u
p
and pre/po
s
t
-proce
s
sing
commit
|
commitdiff
|
tree
2016-07-09
E
r
ik
Lindahl
Pr
e
v
ent
f
ragil
e
use cases of ch
e
ckpoint appending
commit
|
commitdiff
|
tree
2016-07-08
Er
i
k Lindahl
Upd
a
te
a
ff
i
n
i
ty check
i
ng for Intel compi
l
er
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Add detecti
o
n
for ARMv7 c
y
cle c
o
u
n
ter supp
o
rt
commit
|
commitdiff
|
tree
2016-07-08
Erik
Li
n
d
a
hl
Work ar
o
u
n
d compiler issue with random te
s
t
commit
|
commitdiff
|
tree
2016-07-07
Erik Li
n
dahl
Reduce hwloc
& cpuid test
re
q
uireme
n
t
s
commit
|
commitdiff
|
tree
2016-06-08
Erik Li
n
dahl
Disa
b
le static libcudart on OS X
commit
|
commitdiff
|
tree
2016-06-04
Erik
Lindah
l
Check number of items
r
ead in mdp statemen
t
s
commit
|
commitdiff
|
tree
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