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Mark HWLOC cmake cache variable as advanced
2020-01-07
E
r
i
k Lindah
l
Wr
i
te TPR
body
as opaque XDR data in
big-
e
n
dian fo
r
mat
commit
|
commitdiff
|
tree
2020-01-01
Erik L
i
nda
h
l
Add link to pape
r
explaini
n
g GROMOS t
w
in-range issues
.
commit
|
commitdiff
|
tree
2019-12-29
E
r
ik Linda
h
l
Write TPR body as opaque X
D
R data in
big-endian format
commit
|
commitdiff
|
tree
2019-11-13
Er
i
k Lindahl
Update
d
p
h
y
sical constants to CODATA 2018
commit
|
commitdiff
|
tree
2019-11-06
Er
i
k Lindahl
Wor
k
aro
u
n
d
br
o
ke
n
Apple compil
e
rs in Mac
O
S 10
.
15
commit
|
commitdiff
|
tree
2019-11-06
Erik Lindahl
Work a
r
oun
d
broken
Apple compilers in Mac OS
10
.
15
commit
|
commitdiff
|
tree
2019-09-13
Erik Li
n
d
a
hl
Add rounding correction to uns
a
fe simd exp tests too
commit
|
commitdiff
|
tree
2019-09-13
Erik Lindahl
F
i
x cla
n
g
tidy warnin
g
s in
S
IMD code
commit
|
commitdiff
|
tree
2019-09-12
Erik Lindahl
A
djust test r
a
nge and fix s
i
n
gleaccuracy tests
commit
|
commitdiff
|
tree
2019-09-12
E
r
ik Linda
h
l
Ad
d
e
d
SIM
D
cbrt and invcbrt fu
n
c
tions
commit
|
commitdiff
|
tree
2019-09-12
Eri
k
Lindahl
Added SIMD log2 and
pow math functions
commit
|
commitdiff
|
tree
2019-09-12
E
ri
k
Lindahl
U
pdate
SIMD ma
t
h
tests and
improve accuracy
commit
|
commitdiff
|
tree
2019-09-03
E
r
ik Lindahl
Fi
x
CPU detection and SIMD on m
o
de
r
n Ma
c
/cmake combos
commit
|
commitdiff
|
tree
2019-08-30
Erik Lindahl
Fix CPU d
e
t
e
ction a
n
d
S
IMD on modern Mac/cmake
comb
o
s
commit
|
commitdiff
|
tree
2019-08-29
Erik Lindahl
Some quotes I bumped in
t
o
l
a
st
week
commit
|
commitdiff
|
tree
2019-08-23
Erik Lindahl
Def
a
ult to
A
VX2_256 SIMD for Zen2
commit
|
commitdiff
|
tree
2019-08-20
E
r
ik
L
indahl
Avoid
using GMX_SIMD macros to detect _mm_pause()
commit
|
commitdiff
|
tree
2019-06-09
E
rik Lind
a
hl
More quo
t
es
commit
|
commitdiff
|
tree
2019-05-16
Erik
Lindahl
Added more
quotes
commit
|
commitdiff
|
tree
2018-08-14
E
r
i
k Lin
d
a
h
l
Fi
x
SI
M
D anyTrue bug
,
and
a
dd better unit test
commit
|
commitdiff
|
tree
2018-06-06
Eri
k
Linda
h
l
Use default C
M
ake path
v
ariables
commit
|
commitdiff
|
tree
2018-06-06
Erik
L
inda
h
l
Bump
G
MX_BUILD_OWN_
F
FTW to 3
.
3
.
8 to a
v
o
i
d bugs
commit
|
commitdiff
|
tree
2018-01-10
Erik Linda
h
l
I
mprove pdb2gmx for nonstandard re
s
idue types
commit
|
commitdiff
|
tree
2018-01-10
Erik
L
indahl
Clarifie
d
gmx
r
msf doc
u
me
n
ta
t
i
on
commit
|
commitdiff
|
tree
2018-01-05
Eri
k
Lindahl
Test t
h
at nvcc
/
host compiler combo works
commit
|
commitdiff
|
tree
2018-01-05
E
r
ik Lindahl
M
a
k
e TNG writing work
with multiple id
e
n
t
ic
a
l steps
commit
|
commitdiff
|
tree
2018-01-05
Erik
L
indahl
Add
A
V
X
_
51
2
and KNC symbol
s
to FFTW SIM
D
test
commit
|
commitdiff
|
tree
2018-01-04
Erik Lindahl
Improv
e
frame time/st
e
p handlin
g
in trjc
o
n
v
commit
|
commitdiff
|
tree
2018-01-04
Erik Lin
d
a
h
l
Implement changes fo
r
CM
a
ke policy 0068
commit
|
commitdiff
|
tree
2018-01-03
Eri
k
Lin
d
ahl
Fix trjconv for tdump<
f
ram
e
timestep
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Fix
i
ndex
e
rror
in gmx chi
commit
|
commitdiff
|
tree
2018-01-03
Erik
Lindahl
Fix complex
i
ty for large exclusion orders
commit
|
commitdiff
|
tree
2018-01-03
Erik Lind
a
hl
Don't a
l
low
m
ult
i
pl
e
e
nergy
groups f
o
r
GPU runs
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Remove duplica
t
ions in
GMXLIB s
e
arch paths
commit
|
commitdiff
|
tree
2018-01-03
Eri
k
Lindahl
Avoid F
T
Z triggering simd test failu
r
es
commit
|
commitdiff
|
tree
2018-01-02
Erik Lind
a
hl
Docu
m
ent r
e
quired position re
s
traint f
i
les
commit
|
commitdiff
|
tree
2018-01-02
Erik Li
n
dah
l
Allow em
p
ty lines
i
n h
d
b f
i
les
commit
|
commitdiff
|
tree
2018-01-02
Erik
L
indahl
Fi
x
Open
C
L compiles on M
a
c OS
commit
|
commitdiff
|
tree
2018-01-02
E
r
ik Lindahl
Improve manual from comments by
G
ang Liu
commit
|
commitdiff
|
tree
2018-01-02
Erik Li
n
dahl
Make
i
t explicit tha
t
time unit
s
app
l
y
t
o
be
g
in/end
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
Erik
Lindahl
D
o
n't require
m
a
tching name
s
b
e
tween rtp and tdb
f
iles
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Don't write
r
eference pul
l
group 0 to log
commit
|
commitdiff
|
tree
2018-01-01
Erik
L
indahl
Fix g
m
x
d
e
n
sity for non-ma
s
s cal
c
ulations
commit
|
commitdiff
|
tree
2018-01-01
Eri
k
Lin
d
ah
l
Cl
a
r
ify XTC error message
commit
|
commitdiff
|
tree
2017-12-26
Erik
L
i
ndahl
Fix
b
uilds
o
n
ARM
&
c
larify
(AR
M
) G
P
U supp
o
rt
commit
|
commitdiff
|
tree
2017-12-19
Erik Lind
a
hl
Us
e
r
edu
c
ed default tolera
n
ces
for tpx
c
o
mparison
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindah
l
Work around AVX-512 iss
u
es in gcc-
5
.
4 and 7
.
1
commit
|
commitdiff
|
tree
2017-12-14
E
r
ik Linda
h
l
F
ix PBC er
r
or in gmx_spatia
l
commit
|
commitdiff
|
tree
2017-12-12
Erik Lindahl
Documente
d
po
w
er
spectr
u
m to
gmx velacc
commit
|
commitdiff
|
tree
2017-12-12
Erik Lindahl
Requ
i
r
e TPR file
for gmx cluste
r
commit
|
commitdiff
|
tree
2017-12-12
Er
i
k Lindahl
D
is
a
llow ascii formats fo
r
gmx trjcat
commit
|
commitdiff
|
tree
2017-12-11
Erik Lindahl
Remo
v
e duplicate
d
lines fr
o
m OPLS
f
fb
o
nded
.
itp
commit
|
commitdiff
|
tree
2017-12-11
Erik Lindahl
Don't
w
a
r
n about
N
VML cl
o
c
ks tha
t
a
r
e at max
commit
|
commitdiff
|
tree
2017-12-10
Erik
Linda
h
l
Revert
"
Disa
b
l
e
defau
l
t-on NVML support in CMake"
commit
|
commitdiff
|
tree
2017-12-07
Erik Lindahl
Added cool quote f
r
om Viveca'
s
de
f
e
nse
commit
|
commitdiff
|
tree
2017-12-04
Erik
L
inda
h
l
F
ix compilat
i
on
issues
f
o
r
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
E
r
ik Lindahl
Improve statu
s
messa
g
es for S
I
MD
c
hecks
commit
|
commitdiff
|
tree
2017-11-27
Eri
k
Lindah
l
Test more
AV
X
-512
F
i
nstructi
o
ns before
en
a
bling su
p
port
commit
|
commitdiff
|
tree
2017-11-24
E
r
ik Lindahl
Detect AVX
-
512 FMA units to choose best S
I
MD
commit
|
commitdiff
|
tree
2017-11-21
Erik Lindahl
Separate SIMD f
l
ag det
e
ction from
m
anagement
commit
|
commitdiff
|
tree
2017-11-12
Erik Lindahl
Only issue FFT warning
m
essages on changes
commit
|
commitdiff
|
tree
2017-09-12
Erik
L
inda
h
l
I
m
prove accura
c
y
of SIMD exp
f
or small args
commit
|
commitdiff
|
tree
2017-09-04
Erik Lindahl
Mo
r
e SIMD math a
r
g
ument checking, a
d
ded
u
n
s
afe op
t
ions
commit
|
commitdiff
|
tree
2017-08-28
Eri
k
Lindahl
Improved
SIMD test data to use all bits
commit
|
commitdiff
|
tree
2017-06-26
Eri
k
L
inda
h
l
Fix
ARM NEON simd debug builds
commit
|
commitdiff
|
tree
2017-06-13
Eri
k
Lindahl
More quotes
commit
|
commitdiff
|
tree
2017-05-23
Er
i
k
L
indahl
Up
d
ated cool qu
o
tes
commit
|
commitdiff
|
tree
2017-04-17
Erik Lindah
l
Fixed AVX-
5
12F compiler flags
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
Us
e
Op
e
nMP up to 16 threads with AMD
Ry
z
en
commit
|
commitdiff
|
tree
2017-03-19
Erik Li
n
dahl
128-
b
it AVX2 SIMD for
A
MD Ry
z
en
commit
|
commitdiff
|
tree
2017-03-14
Erik Lindahl
Fix gcc compiles o
f
A
VX-512 SIMD
commit
|
commitdiff
|
tree
2017-02-09
Erik Linda
h
l
Work around
false xlc-13
.
1
.
5 b
u
g in SIMD
t
est
commit
|
commitdiff
|
tree
2016-10-17
Eri
k
L
indahl
New classe
s
for spline interpolation
tables
commit
|
commitdiff
|
tree
2016-09-07
E
rik Lindahl
B
u
mp oldest c
m
ake, compi
l
er a
n
d
C
U
DA versi
o
ns requir
e
d
commit
|
commitdiff
|
tree
2016-08-05
Erik Li
n
da
h
l
Fix proper relative tolerance checking in testu
t
i
ls
commit
|
commitdiff
|
tree
2016-07-11
Erik Lindahl
F
ix membed with parti
a
l revert
o
f 29943f
commit
|
commitdiff
|
tree
2016-07-09
Erik L
i
ndahl
H
a
rdware detect
i
o
n clean-up and pre/po
s
t-proces
s
i
ng
commit
|
commitdiff
|
tree
2016-07-09
Erik Lindahl
Prevent fr
a
gile use cases of checkpoint appending
commit
|
commitdiff
|
tree
2016-07-08
E
r
ik Lin
d
a
h
l
Update aff
i
nity checking f
o
r Inte
l
compi
l
er
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Add det
e
ction for ARMv7 cycle counter su
p
port
commit
|
commitdiff
|
tree
2016-07-08
Erik Linda
h
l
W
ork around compiler is
s
u
e with ran
d
om test
commit
|
commitdiff
|
tree
2016-07-07
Erik Lind
a
hl
Reduc
e
hwloc & cpuid te
s
t requ
i
re
m
ents
commit
|
commitdiff
|
tree
2016-06-08
Erik Li
n
dahl
Disable static libcuda
r
t on O
S
X
commit
|
commitdiff
|
tree
2016-06-04
Erik
Lindahl
Check number
of items read in mdp statements
commit
|
commitdiff
|
tree
2016-05-27
Erik Lindahl
Detect the usage of h
w
top
X
ML caching
commit
|
commitdiff
|
tree
2016-05-21
Erik Lindahl
D
i
sable automa
t
ed FFTW3 builds on Windows
commit
|
commitdiff
|
tree
2016-05-10
Eri
k
L
indah
l
Fi
x
e
d
larg
e
file i
s
sue on 3
2
-bit platforms
commit
|
commitdiff
|
tree
2016-05-10
Erik Lindahl
Fix precision
los
s
i
n
tabulat
e
d normal d
i
stribution
commit
|
commitdiff
|
tree
2016-05-10
E
r
ik Li
n
d
ahl
Flu
s
h st
r
eams
w
hen not writing
n
e
wline character
commit
|
commitdiff
|
tree
2016-05-09
Eri
k
Li
n
dahl
Imp
r
ov
e
d descrip
t
ion
for GPU
/
CPU time ratio
commit
|
commitdiff
|
tree
2016-05-08
Erik Lindahl
Fix Luzar/Chander literature
r
ef
e
rence
i
n
g_hbond
commit
|
commitdiff
|
tree
2016-05-05
Eri
k
Lindahl
F
ix
SIMD detection
on AMD AVX CPU
s
w
/
o fma
(
master)
commit
|
commitdiff
|
tree
2016-05-05
E
r
i
k
Lindahl
Avoid allocat
i
ng h
e
ap memory for tabulated distribution
commit
|
commitdiff
|
tree
2016-04-04
Erik L
i
n
dah
l
F
i
x
hwl
o
c narrowing
wa
r
ning on 32-bit ar
c
hit
e
c
t
ures
commit
|
commitdiff
|
tree
2016-04-04
Erik L
i
ndahl
Fix compile error fo
r
IBM VMX on
ppc6
4
commit
|
commitdiff
|
tree
2016-04-04
Erik Lindahl
F
i
x SIMD detection on
n
ew
A
MD AV
X
CPUs w/o fma
commit
|
commitdiff
|
tree
2016-04-03
Erik L
i
ndahl
Fix unit test seg
f
a
ults with gc
c
-6
.
0
commit
|
commitdiff
|
tree
2016-04-03
Erik Lindahl
Fix incorrect return t
y
pe for s
c
alar versi
o
n of simd
.
.
.
commit
|
commitdiff
|
tree
2016-03-09
Er
i
k Li
n
dahl
Random
engines
& d
i
strib
u
ti
o
ns as prop
e
r C++11
classes
commit
|
commitdiff
|
tree
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