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Updated physical constants to CODATA 2018
2019-11-13
Erik Linda
h
l
Update
d
physic
a
l constants to CODATA
2018
commit
|
commitdiff
|
tree
2019-11-06
Eri
k
Lind
a
h
l
Wo
r
k around
b
roken Apple
c
ompilers in Mac OS 10
.
15
commit
|
commitdiff
|
tree
2019-09-13
Erik L
i
nd
a
h
l
Add ro
u
nd
i
ng
c
o
r
rection to unsafe simd
ex
p
test
s
t
o
o
commit
|
commitdiff
|
tree
2019-09-13
E
r
ik Lindahl
Fi
x
clang tidy
w
arnings
i
n SIMD
code
commit
|
commitdiff
|
tree
2019-09-12
Erik Lindahl
Adju
s
t test rang
e
and fix sin
g
leaccuracy tests
commit
|
commitdiff
|
tree
2019-09-12
Erik Lindahl
A
d
ded SIMD cbrt and invcbrt fun
c
tions
commit
|
commitdiff
|
tree
2019-09-12
Eri
k
Lindahl
Added
S
IMD log2 a
n
d
pow math functions
commit
|
commitdiff
|
tree
2019-09-12
E
r
i
k Lin
d
ahl
Update
SIMD mat
h
t
e
sts and im
p
rove accuracy
commit
|
commitdiff
|
tree
2019-09-03
Erik Lindahl
F
ix CPU detection an
d
SIMD on modern Mac/cm
a
ke combos
commit
|
commitdiff
|
tree
2019-08-30
Eri
k
Lindahl
Fi
x
CPU detection and SI
M
D on
m
oder
n
Mac/cmake
com
b
os
commit
|
commitdiff
|
tree
2019-08-29
E
r
i
k Li
n
d
a
hl
So
m
e quote
s
I bumped into
la
s
t
week
commit
|
commitdiff
|
tree
2019-08-23
Erik Lin
d
ah
l
D
e
fau
l
t t
o
AVX2_2
5
6 SIMD
f
o
r Zen2
commit
|
commitdiff
|
tree
2019-08-20
E
ri
k
L
i
ndahl
A
void using GMX_SIM
D
ma
c
r
os
to de
t
ec
t
_
m
m
_paus
e
()
commit
|
commitdiff
|
tree
2019-06-09
Erik Lind
a
hl
Mo
r
e
q
u
otes
commit
|
commitdiff
|
tree
2019-05-16
Erik Lindahl
A
d
de
d
more quotes
commit
|
commitdiff
|
tree
2018-08-14
Erik Lindahl
Fix SIMD anyTrue bug,
a
nd add b
e
tt
e
r unit te
s
t
commit
|
commitdiff
|
tree
2018-06-06
Erik Lindahl
Use default CMake path va
r
iables
commit
|
commitdiff
|
tree
2018-06-06
Erik Lindahl
Bump
G
MX_BUILD_
O
WN_FFTW
to 3
.
3
.
8 to avoid bugs
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
Improve
p
db2gmx for nonstandard
re
s
idue types
commit
|
commitdiff
|
tree
2018-01-10
Eri
k
Lind
a
hl
Cl
a
rified gm
x
rmsf
d
ocumentation
commit
|
commitdiff
|
tree
2018-01-05
Erik Lindahl
Te
s
t that nvcc/host compiler combo w
o
rks
commit
|
commitdiff
|
tree
2018-01-05
Erik
Lindahl
Make TNG writing work
with multi
p
le identical
ste
p
s
commit
|
commitdiff
|
tree
2018-01-05
Erik Lindahl
A
d
d
AVX_512 and KNC symbols to FF
T
W SIMD
test
commit
|
commitdiff
|
tree
2018-01-04
Erik
L
indahl
Impr
o
ve
frame time/
s
tep handling in trjconv
commit
|
commitdiff
|
tree
2018-01-04
Erik Li
n
dahl
Implement cha
n
ges f
o
r
C
Make policy 006
8
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Fi
x
trjconv for
tdu
m
p<frame tim
e
step
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
F
i
x in
d
ex
error
in
g
mx chi
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
F
i
x
c
o
mpl
e
xity fo
r
large exclusion orders
commit
|
commitdiff
|
tree
2018-01-03
Eri
k
Lindahl
D
on't allow multiple
ene
r
gy gr
o
ups for GPU ru
n
s
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Remove
d
u
p
licatio
n
s
i
n GMXLIB
s
earch path
s
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Avoid FT
Z
triggering simd test failu
r
es
commit
|
commitdiff
|
tree
2018-01-02
Erik Li
n
dahl
Document r
e
quired p
o
sition res
t
raint files
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Allow e
m
pt
y
lines in hdb files
commit
|
commitdiff
|
tree
2018-01-02
Eri
k
L
i
ndahl
F
ix Ope
n
C
L compiles on Mac OS
commit
|
commitdiff
|
tree
2018-01-02
E
r
ik Lindah
l
Improve
m
anua
l
from comments by Gang Liu
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Make it explicit
th
a
t ti
m
e
u
nits
apply to begin/end
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
Eri
k
Li
n
dahl
Don't require
mat
c
hin
g
n
a
m
e
s
betwe
e
n
rtp and tdb
files
commit
|
commitdiff
|
tree
2018-01-02
Er
i
k
Lindahl
Don't wri
t
e r
e
f
e
r
e
n
c
e
p
u
l
l group 0
t
o lo
g
commit
|
commitdiff
|
tree
2018-01-01
Erik
Lindahl
Fix
g
mx density for
n
on-mass calculations
commit
|
commitdiff
|
tree
2018-01-01
Erik Lindahl
Clarify XTC er
r
or me
s
s
age
commit
|
commitdiff
|
tree
2017-12-26
Erik Lindah
l
Fix builds on A
R
M & clarify (ARM) GP
U
suppor
t
commit
|
commitdiff
|
tree
2017-12-19
Erik Lindahl
Use r
e
duced default tolerances for
t
px compa
r
ison
commit
|
commitdiff
|
tree
2017-12-14
Eri
k
Lindah
l
Work around AVX-512 issues in gcc-5
.
4 an
d
7
.
1
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindahl
Fix PBC error
i
n
gmx_spatial
commit
|
commitdiff
|
tree
2017-12-12
Erik
L
inda
h
l
D
o
c
umented
p
ower spectrum to gmx vela
c
c
commit
|
commitdiff
|
tree
2017-12-12
E
rik Lindahl
Require T
P
R file f
o
r gmx cl
u
st
e
r
commit
|
commitdiff
|
tree
2017-12-12
Erik Lind
a
h
l
Disa
l
low ascii formats for
gmx
t
r
j
c
a
t
commit
|
commitdiff
|
tree
2017-12-11
E
rik Lindahl
Remove dup
l
icated lines from OPLS ffbond
e
d
.
itp
commit
|
commitdiff
|
tree
2017-12-11
Er
i
k
Lindahl
Don't
war
n
about NVML clocks that are at max
commit
|
commitdiff
|
tree
2017-12-10
E
r
ik Li
n
dahl
Revert "Disable defa
u
lt-on N
V
ML support in CMake"
commit
|
commitdiff
|
tree
2017-12-07
Erik L
i
ndahl
Added cool q
u
ote fro
m
Viveca's def
e
nse
commit
|
commitdiff
|
tree
2017-12-04
Erik Lindahl
Fix compi
l
ation issues for AVX-51
2
commit
|
commitdiff
|
tree
2017-11-28
Erik Lindahl
Fix AVX-512 SI
M
D
te
s
t
f
or C
commit
|
commitdiff
|
tree
2017-11-28
Erik
Linda
h
l
Impr
o
ve
s
t
a
tus messages
for
S
IMD che
c
ks
commit
|
commitdiff
|
tree
2017-11-27
Erik Linda
h
l
Test mo
r
e
AVX
-
512F in
s
truct
i
ons
b
e
f
ore enabl
i
n
g
support
commit
|
commitdiff
|
tree
2017-11-24
Erik Lindah
l
D
etect AVX-512 FMA uni
t
s to
cho
o
se best SIMD
commit
|
commitdiff
|
tree
2017-11-21
Erik Lindahl
Separate SIMD flag det
e
ction from
m
anagemen
t
commit
|
commitdiff
|
tree
2017-11-12
Erik Lindahl
O
nl
y
issue
FFT warning messages on c
h
ange
s
commit
|
commitdiff
|
tree
2017-09-12
Er
i
k Lin
d
ahl
Improve ac
c
uracy o
f
SIMD exp for sma
l
l args
commit
|
commitdiff
|
tree
2017-09-04
Erik
Lin
d
a
h
l
More SIMD math
a
r
g
ument chec
k
ing, added unsafe options
commit
|
commitdiff
|
tree
2017-08-28
Eri
k
Lindahl
Impro
v
ed
S
I
MD
t
est d
a
ta t
o
u
se all bits
commit
|
commitdiff
|
tree
2017-06-26
Erik Lindahl
Fix AR
M
NEON simd
debug bui
l
ds
commit
|
commitdiff
|
tree
2017-06-13
Erik
L
indahl
More q
u
otes
commit
|
commitdiff
|
tree
2017-05-23
Erik Lindahl
Upd
a
ted cool quo
t
es
commit
|
commitdiff
|
tree
2017-04-17
Erik Lindahl
Fixed AVX-512F compiler flags
commit
|
commitdiff
|
tree
2017-03-19
E
r
ik Li
n
dahl
Use OpenMP
u
p
t
o
1
6 threads wit
h
A
M
D
Ryzen
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
1
2
8
-bit
AVX2
SIMD for AMD Ryz
e
n
commit
|
commitdiff
|
tree
2017-03-14
Erik L
i
ndahl
Fix gcc compiles
o
f AV
X
-5
1
2
SIM
D
commit
|
commitdiff
|
tree
2017-02-09
Eri
k
Lindahl
Work arou
n
d false xlc-13
.
1
.
5
b
ug in
SIMD test
commit
|
commitdiff
|
tree
2016-10-17
Erik Lind
a
hl
New classes for spline interpolation tables
commit
|
commitdiff
|
tree
2016-09-07
Erik Lindahl
B
u
mp olde
s
t
c
make, compiler and
C
UDA ve
r
sions required
commit
|
commitdiff
|
tree
2016-08-05
Er
i
k
L
indahl
Fix prope
r
relative tol
e
r
ance checki
n
g in testutils
commit
|
commitdiff
|
tree
2016-07-11
Erik Li
n
dahl
Fix mem
b
ed with p
a
r
t
ial revert of
2
9943f
commit
|
commitdiff
|
tree
2016-07-09
E
r
ik Lindah
l
Hardware det
e
ction clean-
u
p and pre/post-processing
commit
|
commitdiff
|
tree
2016-07-09
Erik Lind
a
hl
Pre
v
ent fragile use cases of c
h
eckpoint
a
pp
e
nding
commit
|
commitdiff
|
tree
2016-07-08
E
ri
k
Lindahl
Up
d
at
e
a
f
finity checking for Intel compiler
commit
|
commitdiff
|
tree
2016-07-08
Er
i
k
Lindahl
Add detect
i
o
n for ARMv7
c
ycle
c
ounter
s
upp
o
rt
commit
|
commitdiff
|
tree
2016-07-08
E
rik Lindahl
Wo
r
k arou
n
d
compil
e
r issue wi
t
h random test
commit
|
commitdiff
|
tree
2016-07-07
Erik Lindahl
Redu
c
e
hw
l
oc & cpuid te
s
t requ
i
rements
commit
|
commitdiff
|
tree
2016-06-08
E
rik
L
i
n
dahl
Di
s
able static l
i
bcudart
o
n
OS X
commit
|
commitdiff
|
tree
2016-06-04
Eri
k
Lin
d
a
hl
Ch
e
ck
number
o
f items read in md
p
statements
commit
|
commitdiff
|
tree
2016-05-27
Erik Lindahl
Detect the
usage of h
w
to
p
XML cachin
g
commit
|
commitdiff
|
tree
2016-05-21
Erik Lindahl
Disable aut
o
mated FFTW3 builds on Windo
w
s
commit
|
commitdiff
|
tree
2016-05-10
E
rik Lindahl
Fixed large file issue on 32-bit platforms
commit
|
commitdiff
|
tree
2016-05-10
Erik Lindahl
Fi
x
precision loss
i
n tabulated norm
a
l dis
t
ribution
commit
|
commitdiff
|
tree
2016-05-10
Er
i
k
Lindahl
F
l
u
s
h
s
treams when
n
ot wr
i
ting newli
n
e character
commit
|
commitdiff
|
tree
2016-05-09
E
r
i
k Lindahl
Im
p
ro
v
ed de
s
cription
for GPU/CPU time ratio
commit
|
commitdiff
|
tree
2016-05-08
Erik Lindahl
Fix Luzar/Chander litera
t
ure reference
i
n g_hbond
commit
|
commitdiff
|
tree
2016-05-05
Erik
L
i
ndahl
Fix SIMD detecti
o
n on AMD AVX CPUs
w/o f
m
a (master)
commit
|
commitdiff
|
tree
2016-05-05
Eri
k
Lindahl
Avoid
a
llocating hea
p
memory for tabu
l
ated distribu
t
ion
commit
|
commitdiff
|
tree
2016-04-04
Erik Lindahl
F
i
x hwloc nar
r
owing wa
r
ning on 32-bit architect
u
res
commit
|
commitdiff
|
tree
2016-04-04
Er
i
k
L
i
ndahl
Fix co
m
pile error fo
r
I
BM VMX on ppc64
commit
|
commitdiff
|
tree
2016-04-04
Erik Lindahl
Fix SI
M
D detec
t
ion on new A
M
D A
V
X CPUs w/o fma
commit
|
commitdiff
|
tree
2016-04-03
Erik Lindahl
Fix
unit te
s
t
s
egf
a
ults wit
h
gcc-6
.
0
commit
|
commitdiff
|
tree
2016-04-03
Eri
k
Lindahl
Fix incorrect r
e
t
u
rn type for scalar ver
s
i
on of sim
d
.
.
.
commit
|
commitdiff
|
tree
2016-03-09
Erik L
i
ndah
l
Random
engi
n
es & distributions as proper C++11
c
lasses
commit
|
commitdiff
|
tree
2016-03-09
Erik Lindahl
Support for po
r
tabl
e
hard
w
are
loca
l
ity (h
w
loc
)
commit
|
commitdiff
|
tree
2016-03-04
Erik
L
indah
l
Fix le
n
gth of SIMD4 b
o
o
lean vector in
r
efer
e
nce build
commit
|
commitdiff
|
tree
2016-02-12
Erik Lindahl
Extended
S
I
M
D
, impleme
n
tation f
o
r AVX-5
1
2F/ER
commit
|
commitdiff
|
tree
2016-02-10
Erik L
i
ndahl
Scal
a
r functions mimick
i
ng the SIMD interface
commit
|
commitdiff
|
tree
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