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Updated physical constants to CODATA 2018
2019-11-13
E
r
i
k
L
i
n
d
ahl
Updated physical
c
onstants to CO
D
A
T
A
20
1
8
commit
|
commitdiff
|
tree
2019-11-06
Erik
L
indahl
Work around
b
rok
e
n
Appl
e
compilers in Mac OS 10
.
15
commit
|
commitdiff
|
tree
2019-09-13
Erik Lin
d
ahl
Add roun
d
ing correction to unsafe simd exp tests too
commit
|
commitdiff
|
tree
2019-09-13
Erik Li
n
d
a
h
l
Fix clang
tidy warnings
i
n SIMD code
commit
|
commitdiff
|
tree
2019-09-12
Er
i
k Li
n
d
a
hl
Adjus
t
tes
t
ran
g
e and fix singleaccuracy tests
commit
|
commitdiff
|
tree
2019-09-12
E
rik Li
n
dah
l
Added SIMD cbrt and in
v
cbrt function
s
commit
|
commitdiff
|
tree
2019-09-12
Erik Lindahl
Added SIMD log2 and pow math functi
o
ns
commit
|
commitdiff
|
tree
2019-09-12
Erik Li
n
d
a
hl
Update SIMD math tes
t
s
a
nd
i
m
prove accuracy
commit
|
commitdiff
|
tree
2019-09-03
Erik Lindahl
Fix CPU detectio
n
and SI
M
D on modern Mac/cmake comb
o
s
commit
|
commitdiff
|
tree
2019-08-30
Erik Lindahl
Fix CPU
detection and
S
IMD
o
n moder
n
Mac/cm
a
ke com
b
os
commit
|
commitdiff
|
tree
2019-08-29
Er
i
k Li
n
dahl
Some q
u
o
tes
I
b
u
m
ped in
t
o last week
commit
|
commitdiff
|
tree
2019-08-23
Erik
Lindahl
Default to AVX2_256 SIMD for Zen2
commit
|
commitdiff
|
tree
2019-08-20
Erik Lindahl
Avo
i
d
using
G
M
X
_SIMD ma
c
ros to
d
e
t
ect _mm_pause()
commit
|
commitdiff
|
tree
2019-06-09
Er
i
k
L
i
ndahl
M
ore quo
t
es
commit
|
commitdiff
|
tree
2019-05-16
Erik Lindahl
Added
m
ore quot
e
s
commit
|
commitdiff
|
tree
2018-08-14
Erik Lindah
l
F
ix SIMD anyTrue
b
ug, and
add better unit test
commit
|
commitdiff
|
tree
2018-06-06
Erik
Lindah
l
Use defa
u
lt CMake pa
t
h variab
l
es
commit
|
commitdiff
|
tree
2018-06-06
Erik Lindahl
B
ump G
M
X_BUI
L
D
_
O
WN_FFTW to 3
.
3
.
8 to
avoid
b
ugs
commit
|
commitdiff
|
tree
2018-01-10
E
r
ik
Lindahl
Improve pdb2
g
m
x
f
or nonstanda
r
d
residue types
commit
|
commitdiff
|
tree
2018-01-10
Er
i
k Lindahl
Clarified gmx rm
s
f
d
ocumentation
commit
|
commitdiff
|
tree
2018-01-05
Erik Lindahl
Test that nvcc/hos
t
compiler combo work
s
commit
|
commitdiff
|
tree
2018-01-05
E
r
ik Lin
d
a
hl
Mak
e
TNG writing work with mul
t
ip
l
e identical ste
p
s
commit
|
commitdiff
|
tree
2018-01-05
Erik Lindahl
Add
A
VX_512 and KN
C
symbol
s
to FFTW
SIMD
t
est
commit
|
commitdiff
|
tree
2018-01-04
Erik Lindahl
Improve frame time/step handling in trjcon
v
commit
|
commitdiff
|
tree
2018-01-04
Erik Lindahl
Implement changes for CMake poli
c
y 0068
commit
|
commitdiff
|
tree
2018-01-03
Erik Lin
d
ahl
Fix trjconv fo
r
tdump<
f
rame timest
e
p
commit
|
commitdiff
|
tree
2018-01-03
Erik Li
n
dahl
Fix
i
n
dex error in
gm
x
chi
commit
|
commitdiff
|
tree
2018-01-03
Er
i
k Lindahl
Fix complexity for large
e
xclusion orders
commit
|
commitdiff
|
tree
2018-01-03
Erik Lind
a
hl
Don'
t
allow mu
l
tiple energy grou
p
s for GPU runs
commit
|
commitdiff
|
tree
2018-01-03
E
r
i
k Lindahl
R
e
move dupli
c
a
tions
i
n GMXLIB search paths
commit
|
commitdiff
|
tree
2018-01-03
Er
i
k Lindahl
Avoid
F
TZ triggering simd
test fai
l
ures
commit
|
commitdiff
|
tree
2018-01-02
Erik
L
in
d
ahl
Document required po
s
ition restraint files
commit
|
commitdiff
|
tree
2018-01-02
Erik
L
indahl
Allow
e
mpty lines
i
n hdb files
commit
|
commitdiff
|
tree
2018-01-02
Erik
Lindahl
Fi
x
Open
C
L
compiles on Mac OS
commit
|
commitdiff
|
tree
2018-01-02
Erik L
i
ndah
l
Im
p
rove manua
l
from comments by Gang Liu
commit
|
commitdiff
|
tree
2018-01-02
Er
i
k
L
indahl
Make it
explicit that time u
n
its
a
pply t
o
begin/end
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
Erik Linda
h
l
Don't require matching names
betw
e
en rtp and td
b
files
commit
|
commitdiff
|
tree
2018-01-02
Erik
L
i
ndahl
Don't write refe
r
ence pull gro
u
p 0 to l
o
g
commit
|
commitdiff
|
tree
2018-01-01
Eri
k
Lindahl
Fix gmx density for non
-
mass ca
l
culations
commit
|
commitdiff
|
tree
2018-01-01
Er
i
k
Li
n
dahl
Clarify XTC error m
e
ssage
commit
|
commitdiff
|
tree
2017-12-26
Erik Li
n
dahl
Fix builds on ARM & clarify (ARM
)
GPU supp
o
rt
commit
|
commitdiff
|
tree
2017-12-19
Erik
L
inda
h
l
Use reduced default to
l
er
a
nce
s
for tpx
c
o
mparison
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindahl
Work
around
A
VX-51
2
issues in gcc-5
.
4 and 7
.
1
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindahl
F
ix PBC err
o
r i
n
gmx_spatial
commit
|
commitdiff
|
tree
2017-12-12
Erik
L
ind
a
hl
D
ocumente
d
power sp
e
ctrum
t
o
g
m
x
vel
a
cc
commit
|
commitdiff
|
tree
2017-12-12
E
rik
Linda
h
l
Require
TPR file for g
m
x
c
luster
commit
|
commitdiff
|
tree
2017-12-12
Erik
Lindahl
Disallo
w
ascii formats for gmx trjcat
commit
|
commitdiff
|
tree
2017-12-11
E
r
ik
Lindahl
Re
m
ove
duplicated lines from OPLS ffb
o
nd
e
d
.
itp
commit
|
commitdiff
|
tree
2017-12-11
E
rik Lindahl
Don't
warn abou
t
N
V
ML
c
l
o
cks th
a
t are a
t
ma
x
commit
|
commitdiff
|
tree
2017-12-10
E
r
ik
L
indah
l
Revert "Disable def
a
ult-o
n
NVM
L
support in CMake"
commit
|
commitdiff
|
tree
2017-12-07
Erik Lin
d
ahl
Added cool quot
e
fr
o
m Viveca's defense
commit
|
commitdiff
|
tree
2017-12-04
Er
i
k
L
i
n
d
ahl
Fix compilatio
n
issues
f
or AV
X
-512
commit
|
commitdiff
|
tree
2017-11-28
Erik Li
n
dahl
Fix AV
X
-
5
1
2 S
I
MD test for C
commit
|
commitdiff
|
tree
2017-11-28
Erik Lindahl
Impro
v
e status messages for
SIMD check
s
commit
|
commitdiff
|
tree
2017-11-27
Erik Lindahl
T
est
more A
V
X-
5
12F instructions
b
efore enabling support
commit
|
commitdiff
|
tree
2017-11-24
Erik L
i
ndahl
Detect AVX
-
512 FMA units to c
h
oose best
SIMD
commit
|
commitdiff
|
tree
2017-11-21
Erik
Linda
h
l
Sep
a
rate
SIM
D
flag d
e
te
c
tion
f
rom management
commit
|
commitdiff
|
tree
2017-11-12
Er
i
k
Lindahl
Only i
s
sue FF
T
warn
i
ng mes
s
a
ges on
c
hange
s
commit
|
commitdiff
|
tree
2017-09-12
E
rik Lindahl
Improve
a
c
curacy of SIMD ex
p
for small
a
rg
s
commit
|
commitdiff
|
tree
2017-09-04
Eri
k
Lindahl
More SIMD math argument
c
h
e
cking, ad
d
ed u
n
safe opt
i
o
ns
commit
|
commitdiff
|
tree
2017-08-28
Erik Lindahl
Improved S
I
MD tes
t
data
t
o
use all b
i
ts
commit
|
commitdiff
|
tree
2017-06-26
Erik Lindah
l
F
ix AR
M
NEON si
m
d debug builds
commit
|
commitdiff
|
tree
2017-06-13
E
r
i
k Lindahl
Mor
e
q
u
ot
e
s
commit
|
commitdiff
|
tree
2017-05-23
E
rik Lindahl
Update
d
cool quotes
commit
|
commitdiff
|
tree
2017-04-17
Eri
k
Li
n
d
ahl
Fixed AVX-512F
compiler flags
commit
|
commitdiff
|
tree
2017-03-19
Erik L
i
n
dahl
Use OpenMP up to 16 th
r
ead
s
with AMD
Ryzen
commit
|
commitdiff
|
tree
2017-03-19
Erik Lind
a
h
l
1
2
8-
b
it AVX2 SIMD fo
r
AMD R
y
zen
commit
|
commitdiff
|
tree
2017-03-14
Erik Lindahl
Fix gcc c
o
mpiles
of AVX-512 SIMD
commit
|
commitdiff
|
tree
2017-02-09
Erik
L
i
n
dahl
W
o
r
k
around fa
l
se
x
lc-13
.
1
.
5 b
u
g in SIMD test
commit
|
commitdiff
|
tree
2016-10-17
E
rik Lindahl
N
ew classes for s
p
line
interpolation table
s
commit
|
commitdiff
|
tree
2016-09-07
E
rik Lindahl
Bump oldest cmake,
compile
r
and CUDA v
e
rsio
n
s required
commit
|
commitdiff
|
tree
2016-08-05
Erik Linda
h
l
Fix proper re
l
a
t
i
ve tolerance checking in t
e
stuti
l
s
commit
|
commitdiff
|
tree
2016-07-11
Erik Li
n
dahl
Fix me
m
b
ed with partial revert of 2994
3
f
commit
|
commitdiff
|
tree
2016-07-09
Eri
k
Lind
a
hl
Hardware
d
etection clean-up and pre/post-processin
g
commit
|
commitdiff
|
tree
2016-07-09
Er
i
k L
i
ndah
l
Pr
e
vent fragile use c
a
ses of checkpo
i
nt appe
n
ding
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Update
affinity checking for Intel
c
o
m
p
i
l
er
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Add detection for
A
RMv7 cycle counter support
commit
|
commitdiff
|
tree
2016-07-08
Erik Lind
a
h
l
Work around comp
i
ler iss
u
e
w
i
t
h
random
t
est
commit
|
commitdiff
|
tree
2016-07-07
Erik Linda
h
l
Reduce hwloc & cpuid te
s
t
req
u
i
rements
commit
|
commitdiff
|
tree
2016-06-08
Er
i
k Lindah
l
D
i
sable static libcudart
on OS X
commit
|
commitdiff
|
tree
2016-06-04
Erik L
i
n
dahl
Check nu
m
ber of items
r
ead in md
p
sta
t
ements
commit
|
commitdiff
|
tree
2016-05-27
E
r
ik
Lindahl
Detect the us
a
ge of hwtop XML ca
c
hing
commit
|
commitdiff
|
tree
2016-05-21
Erik Li
n
dahl
Disable automate
d
FFTW3 bu
i
lds on Windows
commit
|
commitdiff
|
tree
2016-05-10
Erik Lindahl
Fixed large file issue on 32-bit
p
l
a
tforms
commit
|
commitdiff
|
tree
2016-05-10
Erik Lindahl
Fix
pre
c
ision
l
oss i
n
tab
u
lated normal d
i
stribution
commit
|
commitdiff
|
tree
2016-05-10
Erik
Lindahl
F
lu
s
h streams when not
w
rit
i
ng newline characte
r
commit
|
commitdiff
|
tree
2016-05-09
E
r
i
k
Linda
h
l
Improved description for GPU/CP
U
time
r
ati
o
commit
|
commitdiff
|
tree
2016-05-08
Erik Lindahl
Fix
L
uza
r
/Chander
literature re
f
e
r
ence i
n
g_hb
o
nd
commit
|
commitdiff
|
tree
2016-05-05
Erik Lindahl
Fix
SIMD detecti
o
n on AMD AVX
C
PUs w/o fma (mas
t
er)
commit
|
commitdiff
|
tree
2016-05-05
Erik L
i
ndahl
Avoid a
l
locating heap memor
y
for
t
abulate
d
dist
r
ibution
commit
|
commitdiff
|
tree
2016-04-04
E
ri
k
Lindah
l
F
i
x
hwloc narrowing warning o
n
32-bit arc
h
i
t
e
c
tures
commit
|
commitdiff
|
tree
2016-04-04
E
r
ik Lindahl
Fix compile error for
IBM VMX on pp
c
64
commit
|
commitdiff
|
tree
2016-04-04
Erik Lindahl
Fi
x
SIMD d
e
t
e
c
t
i
on on new AMD
AVX
C
PUs w/o fma
commit
|
commitdiff
|
tree
2016-04-03
Erik Lindahl
Fix
un
i
t
test
s
egfaults
w
ith gc
c
-6
.
0
commit
|
commitdiff
|
tree
2016-04-03
Eri
k
Lindahl
Fix incorrec
t
retu
r
n
t
ype for
sca
l
ar ve
r
si
o
n
o
f simd
.
.
.
commit
|
commitdiff
|
tree
2016-03-09
E
rik Lindahl
R
andom eng
i
n
e
s
& distr
i
b
u
ti
o
ns as prop
e
r
C++11 cl
a
sse
s
commit
|
commitdiff
|
tree
2016-03-09
Erik Lindahl
Support for portabl
e
ha
r
dware localit
y
(hwloc)
commit
|
commitdiff
|
tree
2016-03-04
Erik Lind
a
hl
Fix le
n
g
th
o
f SIMD4 b
o
olean
vec
t
or in
ref
e
re
n
ce
build
commit
|
commitdiff
|
tree
2016-02-12
Erik
L
inda
h
l
Extended SIMD, implement
a
tion for
AVX-512F/ER
commit
|
commitdiff
|
tree
2016-02-10
Erik Lind
a
hl
Sca
l
ar f
u
n
ctions mimicking the SIMD i
n
terface
commit
|
commitdiff
|
tree
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