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Make sure frexp() returns correct for argument 0.0
2020-11-24
E
r
ik Lindahl
M
a
ke sure
f
rexp() returns correct for argume
n
t 0
.
0
commit
|
commitdiff
|
tree
2020-10-19
Erik Lindah
l
N
ew Twit
t
er
-
b
a
sed
quo
t
e
commit
|
commitdiff
|
tree
2020-10-07
Erik Linda
h
l
New release, new
quotes!
commit
|
commitdiff
|
tree
2020-09-15
Erik Lindahl
E
n
able GMX_GPU=SYCL compiles
commit
|
commitdiff
|
tree
2020-09-15
Er
i
k
Lindahl
Fix mi
n
or warnings noticed by Int
e
l
compi
l
ers
commit
|
commitdiff
|
tree
2020-08-20
Eri
k
Lind
a
hl
Enable
CI
t
e
sting of
O
penAPI / OpenCL
commit
|
commitdiff
|
tree
2020-08-13
Erik Lindahl
C
Mak
e
SYCL & Intel
O
penMP handling
commit
|
commitdiff
|
tree
2020-08-04
Erik
L
i
n
d
ahl
Simp
l
ified unifo
r
m GPU se
l
ection
in CMake
commit
|
commitdiff
|
tree
2020-06-17
Erik Lindahl
Simplifie
d
uniform G
P
U selecti
o
n in
C
Make
commit
|
commitdiff
|
tree
2020-06-15
Erik Lindah
l
R
e
p
lace
t
rivalu
e
options with
pl
a
in
b
o
oleans
commit
|
commitdiff
|
tree
2020-06-11
Er
i
k Lindahl
Replace trivalue option
s
w
i
th
pla
i
n
booleans
commit
|
commitdiff
|
tree
2020-06-10
Erik Lindahl
Repla
c
e
a
utomatic
r
dtscp checks
with
boolean optio
n
commit
|
commitdiff
|
tree
2020-06-09
E
rik Linda
h
l
Avoi
d
using AUTO
settings in
C
I
b
u
ilds
commit
|
commitdiff
|
tree
2020-06-03
Erik
L
i
ndah
l
R
e
mo
v
e 'register' storage class in clFFT
commit
|
commitdiff
|
tree
2020-05-25
Erik Lind
a
hl
F
i
x warnings on llvm
11 comp
i
lers
commit
|
commitdiff
|
tree
2020-01-07
Erik Li
n
dahl
Write
TPR b
o
dy
a
s
o
pa
q
ue
XDR data in big-endian format
commit
|
commitdiff
|
tree
2020-01-01
Erik Lin
d
ahl
Add
link t
o
paper
e
xpl
a
inin
g
GRO
M
OS twin-range issues
.
commit
|
commitdiff
|
tree
2019-12-29
Erik Lindah
l
Wri
t
e TP
R
body
as opa
q
ue XDR data in big-e
n
d
i
a
n format
commit
|
commitdiff
|
tree
2019-11-13
Eri
k
L
indahl
Updated p
h
ysi
c
al c
o
n
s
tants
t
o
C
O
DATA 2018
commit
|
commitdiff
|
tree
2019-11-06
Erik Lindahl
Work arou
n
d broke
n
A
p
ple compilers in
Mac OS 10
.
15
commit
|
commitdiff
|
tree
2019-11-06
Erik
Lindahl
Work around broken Apple co
m
p
i
lers in Mac OS
1
0
.
15
commit
|
commitdiff
|
tree
2019-09-13
Erik Lind
a
hl
Add rounding
c
orrect
i
on to unsaf
e
s
imd exp tes
t
s too
commit
|
commitdiff
|
tree
2019-09-13
E
rik Lind
a
hl
F
ix
clang tidy warnings in
SIMD co
d
e
commit
|
commitdiff
|
tree
2019-09-12
E
r
ik
L
ind
a
hl
A
d
ju
s
t
te
s
t
range and fix sin
g
l
eaccuracy
t
ests
commit
|
commitdiff
|
tree
2019-09-12
E
r
ik Lindahl
Added S
I
MD c
b
rt and
invcb
r
t
fun
c
tion
s
commit
|
commitdiff
|
tree
2019-09-12
Erik Lindahl
A
d
ded SIM
D
log2 and
p
ow math functions
commit
|
commitdiff
|
tree
2019-09-12
Erik Linda
h
l
Update SI
M
D math te
s
t
s and improve accuracy
commit
|
commitdiff
|
tree
2019-09-03
Erik Lindahl
Fix CPU d
e
tec
t
ion and
S
I
M
D
on modern Mac/cmake combos
commit
|
commitdiff
|
tree
2019-08-30
Erik
L
indahl
Fix CPU d
e
tection an
d
SIMD o
n
modern
M
ac/cmake co
m
b
os
commit
|
commitdiff
|
tree
2019-08-29
Erik Lindahl
Som
e
quotes I bump
e
d into l
a
s
t
week
commit
|
commitdiff
|
tree
2019-08-23
Erik Lindahl
Def
a
ult to AV
X
2_25
6
SI
M
D for Z
e
n2
commit
|
commitdiff
|
tree
2019-08-20
E
r
ik Lindah
l
Avoid u
s
ing
G
MX_SIM
D
macr
o
s to dete
c
t _mm_paus
e
()
commit
|
commitdiff
|
tree
2019-06-09
Erik Lindahl
More qu
o
tes
commit
|
commitdiff
|
tree
2019-05-16
Erik Linda
h
l
Added more quotes
commit
|
commitdiff
|
tree
2018-08-14
Erik Lindahl
Fix SIMD an
y
T
r
ue bug, and add
b
e
t
ter u
n
i
t
test
commit
|
commitdiff
|
tree
2018-06-06
Erik Lin
d
a
hl
Us
e
default C
M
a
k
e
path
v
a
r
i
ables
commit
|
commitdiff
|
tree
2018-06-06
Erik L
i
ndahl
Bump GMX
_
BUILD_
O
WN_FFTW to 3
.
3
.
8 to avo
i
d bug
s
commit
|
commitdiff
|
tree
2018-01-10
Erik Lind
a
hl
Improve pdb
2
gmx f
o
r nonstandard residue types
commit
|
commitdiff
|
tree
2018-01-10
Erik Li
n
d
a
h
l
C
l
arif
i
ed g
m
x rmsf docum
e
nt
a
tion
commit
|
commitdiff
|
tree
2018-01-05
Erik L
i
ndah
l
Tes
t
that n
v
cc/host com
p
iler
c
o
m
bo
wor
k
s
commit
|
commitdiff
|
tree
2018-01-05
Erik
Lindahl
Make TNG writing
w
ork
w
ith multiple
i
de
n
ti
c
al steps
commit
|
commitdiff
|
tree
2018-01-05
E
rik Lindahl
Add
AVX_512 and KNC sym
b
ols to FF
T
W SIMD
t
e
st
commit
|
commitdiff
|
tree
2018-01-04
Erik L
i
ndahl
Impro
v
e
frame t
i
me/step handl
i
ng in trjconv
commit
|
commitdiff
|
tree
2018-01-04
E
r
ik Lindahl
Implement cha
n
ges for CMa
k
e
policy 0
0
68
commit
|
commitdiff
|
tree
2018-01-03
Erik Li
n
dah
l
Fix tr
j
conv for tdu
m
p<fra
m
e time
s
tep
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Fix index error in gmx
chi
commit
|
commitdiff
|
tree
2018-01-03
Erik
L
i
ndahl
Fix c
o
m
p
l
exi
t
y for large excl
u
sion orde
r
s
commit
|
commitdiff
|
tree
2018-01-03
Eri
k
Lindahl
Don't allow multiple energy gro
u
ps for GP
U
runs
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Re
m
ove duplica
t
io
n
s in GMXLI
B
sear
c
h path
s
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Avoid F
T
Z tri
g
gering simd
t
est
f
ailures
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
D
o
cument required position r
e
straint fi
l
es
commit
|
commitdiff
|
tree
2018-01-02
Erik Linda
h
l
Allow emp
t
y l
i
nes in hdb files
commit
|
commitdiff
|
tree
2018-01-02
E
ri
k
L
i
n
d
ah
l
Fix OpenCL
c
ompiles on Mac OS
commit
|
commitdiff
|
tree
2018-01-02
Erik L
i
ndahl
Improve manual from
c
o
mments
by Gang Liu
commit
|
commitdiff
|
tree
2018-01-02
Erik Lind
a
hl
Make i
t
explicit
that time units apply to begin/end
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Don't requ
i
re matching name
s
between rtp and td
b
fil
e
s
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
D
on't write reference
pull grou
p
0 to log
commit
|
commitdiff
|
tree
2018-01-01
Erik Linda
h
l
Fix
g
mx d
e
nsity for non-mass c
a
lculations
commit
|
commitdiff
|
tree
2018-01-01
Erik
L
in
d
ahl
C
larify XTC
e
r
ror message
commit
|
commitdiff
|
tree
2017-12-26
E
r
ik Lindahl
Fix builds on ARM & clarify (ARM)
GPU suppo
r
t
commit
|
commitdiff
|
tree
2017-12-19
Erik Lindahl
Use
re
d
uced default to
l
erances for tpx compar
i
son
commit
|
commitdiff
|
tree
2017-12-14
Erik L
i
ndahl
Work aro
u
nd AVX-512 issues in gc
c
-5
.
4
an
d
7
.
1
commit
|
commitdiff
|
tree
2017-12-14
Eri
k
Lindahl
Fix PBC error in gmx_s
p
atial
commit
|
commitdiff
|
tree
2017-12-12
Erik Lindahl
Do
c
u
m
ented power spectrum to
g
mx velacc
commit
|
commitdiff
|
tree
2017-12-12
Eri
k
Lindahl
Requir
e
TPR fi
l
e f
o
r
gmx cluster
commit
|
commitdiff
|
tree
2017-12-12
E
rik Lindahl
D
isall
o
w
a
scii fo
r
mats for gmx t
r
jcat
commit
|
commitdiff
|
tree
2017-12-11
Erik Lindahl
Remove
d
u
plicated lines
fr
o
m OP
L
S ffbonded
.
itp
commit
|
commitdiff
|
tree
2017-12-11
Erik Lindahl
Don'
t
w
arn about N
V
ML clocks that are at max
commit
|
commitdiff
|
tree
2017-12-10
Erik Lind
a
h
l
Revert "
D
isable
d
efault-on NVML suppo
r
t in CMake"
commit
|
commitdiff
|
tree
2017-12-07
Erik Lindahl
Added cool quote from Vi
v
eca's
d
efens
e
commit
|
commitdiff
|
tree
2017-12-04
Erik Lindahl
Fi
x
c
o
m
pilation is
s
ue
s
f
or AV
X
-512
commit
|
commitdiff
|
tree
2017-11-28
Erik
L
i
n
dah
l
Fix AVX-512 SIMD test for C
commit
|
commitdiff
|
tree
2017-11-28
Eri
k
L
indahl
Improve s
t
atus messag
e
s for SIMD
c
he
c
k
s
commit
|
commitdiff
|
tree
2017-11-27
E
rik Lindahl
Te
s
t
more AVX-5
1
2F ins
t
ruc
t
ions befo
r
e enabling
support
commit
|
commitdiff
|
tree
2017-11-24
Erik Lindahl
Detect AVX-5
1
2 FMA units to choo
s
e best
S
I
M
D
commit
|
commitdiff
|
tree
2017-11-21
Erik Lindahl
Separa
t
e SIMD flag detection fro
m
manage
m
ent
commit
|
commitdiff
|
tree
2017-11-12
Erik Lindahl
O
n
l
y i
s
sue F
F
T wa
r
n
i
n
g
m
e
s
sa
g
es on changes
commit
|
commitdiff
|
tree
2017-09-12
Er
i
k Lindahl
Improve acc
u
racy of SI
M
D exp for small
args
commit
|
commitdiff
|
tree
2017-09-04
E
r
i
k
Lin
d
ah
l
More S
I
M
D m
a
th
argument
check
i
ng, added
u
nsafe options
commit
|
commitdiff
|
tree
2017-08-28
Erik Lindahl
I
mproved SIMD test da
t
a
to use
all bits
commit
|
commitdiff
|
tree
2017-06-26
Eri
k
Lindahl
Fix
A
RM NEON
simd debug builds
commit
|
commitdiff
|
tree
2017-06-13
E
r
ik Lindahl
More qu
o
tes
commit
|
commitdiff
|
tree
2017-05-23
E
ri
k
Lindah
l
Updated cool quotes
commit
|
commitdiff
|
tree
2017-04-17
Erik
L
indahl
Fi
x
ed AVX-512F c
o
mpiler flags
commit
|
commitdiff
|
tree
2017-03-19
Er
i
k L
i
n
d
a
h
l
Use OpenMP up to 16 t
h
reads with A
M
D
R
yzen
commit
|
commitdiff
|
tree
2017-03-19
Erik L
i
nda
h
l
128-bi
t
AVX2 SIMD for A
M
D Ryzen
commit
|
commitdiff
|
tree
2017-03-14
E
r
ik Lin
d
ahl
Fix gcc compil
e
s of AVX-512 SIM
D
commit
|
commitdiff
|
tree
2017-02-09
E
r
i
k Lind
a
h
l
Work
ar
o
und
f
alse xl
c
-13
.
1
.
5 bug i
n
S
IMD te
s
t
commit
|
commitdiff
|
tree
2016-10-17
E
rik
Lindahl
New cl
a
sses for spline i
n
t
e
rpolat
i
on tables
commit
|
commitdiff
|
tree
2016-09-07
Erik Lindahl
B
u
mp o
l
de
s
t cmake, compile
r
and CUDA version
s
req
u
i
r
ed
commit
|
commitdiff
|
tree
2016-08-05
Erik Lind
a
hl
F
i
x
p
r
oper
r
elative tolerance
c
h
e
cking in testutil
s
commit
|
commitdiff
|
tree
2016-07-11
Erik
Lindahl
Fix
m
embed with partial
revert of 299
4
3f
commit
|
commitdiff
|
tree
2016-07-09
Erik Lind
a
hl
Hardware detection clean-up and pre/pos
t
-pro
c
ess
i
ng
commit
|
commitdiff
|
tree
2016-07-09
E
r
ik
L
indahl
Prevent
fragile
u
se
cases of checkpoi
n
t appending
commit
|
commitdiff
|
tree
2016-07-08
E
rik Lindahl
U
pdat
e
affinit
y
checking for Inte
l
compiler
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Add detect
i
on for ARMv7 cycle cou
n
ter support
commit
|
commitdiff
|
tree
2016-07-08
E
rik Lind
a
hl
Work arou
n
d compiler iss
u
e with random test
commit
|
commitdiff
|
tree
2016-07-07
Erik Lindahl
Reduce hwloc &
c
puid
test re
q
uir
e
m
e
nt
s
commit
|
commitdiff
|
tree
2016-06-08
Erik Linda
h
l
Disable s
t
ati
c
libcuda
r
t
on OS X
commit
|
commitdiff
|
tree
2016-06-04
Erik Lin
d
ah
l
Check number of items
read in mdp statements
commit
|
commitdiff
|
tree
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