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GROMACS 2021 first beta release
2020-10-19
Erik L
i
ndahl
New
Twitter-bas
e
d quote
commit
|
commitdiff
|
tree
2020-10-07
E
rik Lindah
l
New
release, new quotes!
commit
|
commitdiff
|
tree
2020-09-15
Erik Li
n
d
ahl
Enabl
e
GMX_GPU
=
SYCL c
o
m
pil
e
s
commit
|
commitdiff
|
tree
2020-09-15
E
r
i
k Lindahl
Fix mino
r
wa
r
nings n
o
ti
c
ed by Intel compilers
commit
|
commitdiff
|
tree
2020-08-20
Erik Lindahl
E
nable CI testing of Ope
n
A
P
I
/ Ope
n
C
L
commit
|
commitdiff
|
tree
2020-08-13
Erik Li
n
da
h
l
CMake SYCL
&
Intel O
p
enM
P
h
a
ndli
n
g
commit
|
commitdiff
|
tree
2020-08-04
Erik Lin
d
ahl
Simpl
i
f
i
ed uniform
G
PU s
e
lection in CMak
e
commit
|
commitdiff
|
tree
2020-06-17
Erik Lind
a
hl
S
i
mplified
u
n
i
form GPU selectio
n
in CMa
k
e
commit
|
commitdiff
|
tree
2020-06-15
E
rik Lindahl
Re
p
lace triv
a
lue options with plain
b
oo
l
eans
commit
|
commitdiff
|
tree
2020-06-11
E
r
i
k Lindahl
R
epla
c
e
tr
i
value options with plain booleans
commit
|
commitdiff
|
tree
2020-06-10
E
r
ik
Lindah
l
R
ep
l
ace automatic r
d
tscp ch
e
cks with boo
l
ean
o
p
ti
o
n
commit
|
commitdiff
|
tree
2020-06-09
Erik Lindahl
Avoid usin
g
AUTO
s
ettings in CI b
u
ild
s
commit
|
commitdiff
|
tree
2020-06-03
E
r
ik Linda
h
l
Remove
'registe
r
'
s
torage class in
c
lFFT
commit
|
commitdiff
|
tree
2020-05-25
Erik Li
n
dahl
F
i
x warnings on llvm
11 compilers
commit
|
commitdiff
|
tree
2020-01-07
Erik
L
indahl
Write TPR bod
y
as opaque XDR d
a
ta in
big
-
endi
a
n format
commit
|
commitdiff
|
tree
2020-01-01
Erik Lindahl
Add lin
k
to pap
e
r explainin
g
GROMOS twin
-
range is
s
ues
.
commit
|
commitdiff
|
tree
2019-12-29
Erik Lindahl
Wri
t
e TPR
body a
s
opaq
u
e XDR data in big-endia
n
format
commit
|
commitdiff
|
tree
2019-11-13
Eri
k
Linda
h
l
Up
d
a
t
ed ph
y
s
i
cal con
s
tants to
C
ODATA 201
8
commit
|
commitdiff
|
tree
2019-11-06
Erik
Lindahl
Work
a
roun
d
br
o
ken Apple comp
i
lers in Mac
O
S 10
.
15
commit
|
commitdiff
|
tree
2019-11-06
Erik Lindah
l
Work a
r
ound broken A
p
ple co
m
pilers in Ma
c
OS 1
0
.
15
commit
|
commitdiff
|
tree
2019-09-13
Erik Lindahl
A
dd
rounding correction to unsa
f
e s
i
m
d
exp t
e
s
t
s too
commit
|
commitdiff
|
tree
2019-09-13
Erik
Lindahl
F
i
x clang tidy
w
arni
n
gs in SI
M
D c
o
d
e
commit
|
commitdiff
|
tree
2019-09-12
Erik Lindahl
Adjust test range and fix s
i
ngleaccuracy t
e
sts
commit
|
commitdiff
|
tree
2019-09-12
Er
i
k Li
n
dahl
Added SIMD cbrt and invcbrt
f
unctions
commit
|
commitdiff
|
tree
2019-09-12
Eri
k
Lindahl
A
d
de
d
SIMD log2 an
d
pow math functions
commit
|
commitdiff
|
tree
2019-09-12
E
r
i
k
Lindahl
Upd
a
te
SIMD
math tests and
improve accuracy
commit
|
commitdiff
|
tree
2019-09-03
Erik Lind
a
hl
F
i
x CPU detect
i
on
a
nd SIMD on mo
d
ern Mac/cmake comb
o
s
commit
|
commitdiff
|
tree
2019-08-30
Eri
k
Lindahl
Fix CPU det
e
c
t
ion and SIM
D
on modern
M
ac/cmake
co
m
bos
commit
|
commitdiff
|
tree
2019-08-29
Erik Lindahl
Some quotes
I
bumpe
d
into last week
commit
|
commitdiff
|
tree
2019-08-23
Erik L
i
ndahl
D
efaul
t
to AVX2_2
5
6 SIMD for Zen2
commit
|
commitdiff
|
tree
2019-08-20
Erik Lin
d
ahl
Avoid using G
M
X_SIM
D
macros to detect _
m
m_pause()
commit
|
commitdiff
|
tree
2019-06-09
Erik Lindahl
Mo
r
e
q
uotes
commit
|
commitdiff
|
tree
2019-05-16
E
r
ik Lindahl
Ad
d
ed mo
r
e quotes
commit
|
commitdiff
|
tree
2018-08-14
Erik Lindahl
Fix SIMD anyTrue bug, and
a
dd bet
t
er unit test
commit
|
commitdiff
|
tree
2018-06-06
Erik Lindahl
U
se
default C
M
ak
e
pa
t
h
variables
commit
|
commitdiff
|
tree
2018-06-06
Eri
k
Lindahl
Bump GMX_BUILD_
O
W
N_FFTW to 3
.
3
.
8
to
a
void bugs
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
Impro
v
e pdb2gmx f
o
r nons
t
andard res
i
due ty
p
e
s
commit
|
commitdiff
|
tree
2018-01-10
E
r
ik Lindahl
Clar
i
f
ie
d
gmx rm
s
f
d
ocumentation
commit
|
commitdiff
|
tree
2018-01-05
Erik Lindahl
Test that nvcc/host c
o
mpiler
com
b
o work
s
commit
|
commitdiff
|
tree
2018-01-05
Erik Lin
d
ahl
Make TNG
w
riting work with m
u
l
t
iple identical s
t
e
p
s
commit
|
commitdiff
|
tree
2018-01-05
Eri
k
Lin
d
ahl
Add AVX_51
2
and
K
NC s
y
mbols to FF
T
W
S
IMD test
commit
|
commitdiff
|
tree
2018-01-04
Erik Lindahl
Improv
e
frame time/s
t
ep handling i
n
trjcon
v
commit
|
commitdiff
|
tree
2018-01-04
Eri
k
Lindahl
Impleme
n
t
changes f
o
r CMake polic
y
0068
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
F
i
x trjconv for tdump<frame tim
e
step
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Fix index error in
gmx
c
hi
commit
|
commitdiff
|
tree
2018-01-03
E
r
ik Lindahl
Fi
x
complexity for large e
x
clusion o
r
ders
commit
|
commitdiff
|
tree
2018-01-03
E
rik L
i
ndahl
Don
'
t
allow
m
ultiple energy
g
rou
p
s
for GPU runs
commit
|
commitdiff
|
tree
2018-01-03
E
r
i
k Lindah
l
R
e
m
o
ve duplic
a
ti
o
ns
i
n GM
X
LIB s
e
arch pa
t
hs
commit
|
commitdiff
|
tree
2018-01-03
Eri
k
Lind
a
hl
Avoid FTZ triggering simd
t
est failures
commit
|
commitdiff
|
tree
2018-01-02
E
ri
k
Lind
a
hl
Document requ
i
red
p
osit
i
on restraint
f
iles
commit
|
commitdiff
|
tree
2018-01-02
Erik L
i
ndahl
Al
l
ow empty line
s
in hdb
files
commit
|
commitdiff
|
tree
2018-01-02
E
ri
k
Lindahl
Fix
O
pen
C
L compil
e
s on Mac OS
commit
|
commitdiff
|
tree
2018-01-02
E
r
i
k
Lindahl
Improve manual f
r
om comments by Gang Liu
commit
|
commitdiff
|
tree
2018-01-02
E
r
ik Lindahl
Make it e
x
pl
i
cit
that time
u
n
its
a
pply to
beg
i
n/end
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Don't
r
equire mat
c
hing n
a
m
e
s between rtp an
d
tdb files
commit
|
commitdiff
|
tree
2018-01-02
Erik Li
n
d
a
hl
Don't write r
e
f
erence pu
l
l gro
u
p 0 to
l
og
commit
|
commitdiff
|
tree
2018-01-01
Erik Lind
a
hl
Fi
x
gmx density
f
o
r
non-mas
s
ca
l
cula
t
ions
commit
|
commitdiff
|
tree
2018-01-01
E
r
ik Lindahl
C
l
arify XTC
erro
r
mes
s
age
commit
|
commitdiff
|
tree
2017-12-26
Erik L
i
ndahl
Fix builds o
n
ARM & clarify
(
AR
M
) GPU support
commit
|
commitdiff
|
tree
2017-12-19
E
rik
L
indahl
Us
e
reduced default
t
oleran
c
es for tpx c
o
mpari
s
on
commit
|
commitdiff
|
tree
2017-12-14
Erik Li
n
dahl
Work around AV
X
-512 issues in gc
c
-5
.
4 and 7
.
1
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindahl
Fix PBC error in gmx
_
spatia
l
commit
|
commitdiff
|
tree
2017-12-12
Erik Lindahl
Doc
u
mented power s
p
ectrum
t
o
gmx
velacc
commit
|
commitdiff
|
tree
2017-12-12
Eri
k
Lindahl
R
e
qu
i
re TPR file for gmx
c
luster
commit
|
commitdiff
|
tree
2017-12-12
Erik Lindahl
D
isallow ascii formats for gmx tr
j
c
a
t
commit
|
commitdiff
|
tree
2017-12-11
Erik Lindahl
Remove dupli
c
ate
d
lines f
r
om
O
P
LS ffbonde
d
.
itp
commit
|
commitdiff
|
tree
2017-12-11
E
r
ik Lindah
l
D
o
n't warn about NVM
L
c
locks that are at
m
a
x
commit
|
commitdiff
|
tree
2017-12-10
Erik
L
indahl
Re
v
e
rt "Disab
l
e default-on N
V
ML support in CM
a
ke
"
commit
|
commitdiff
|
tree
2017-12-07
Erik Lindahl
Added cool quote from
V
ivec
a
's defen
s
e
commit
|
commitdiff
|
tree
2017-12-04
Erik
L
i
nd
a
hl
Fix compi
l
ation issues
for AVX
-
512
commit
|
commitdiff
|
tree
2017-11-28
Erik L
i
nda
h
l
Fix AVX-5
1
2 SIMD test for C
commit
|
commitdiff
|
tree
2017-11-28
E
rik Lindahl
Improv
e
status messages for S
I
MD checks
commit
|
commitdiff
|
tree
2017-11-27
Erik
L
indahl
Test more AVX-512F instructions befo
r
e enablin
g
support
commit
|
commitdiff
|
tree
2017-11-24
Erik Lindah
l
Detect A
V
X-512 FMA units
to
c
hoose
b
e
st SIMD
commit
|
commitdiff
|
tree
2017-11-21
Eri
k
Lindahl
Separate S
I
MD flag detection from managemen
t
commit
|
commitdiff
|
tree
2017-11-12
Erik Lindahl
O
nl
y
iss
u
e FFT warning
m
essages
o
n cha
n
ges
commit
|
commitdiff
|
tree
2017-09-12
Eri
k
Lindahl
Improve accuracy of
S
I
MD exp for small args
commit
|
commitdiff
|
tree
2017-09-04
Erik Lindahl
More SIMD m
a
th argument checkin
g
, ad
d
ed unsa
f
e options
commit
|
commitdiff
|
tree
2017-08-28
Erik Lindahl
Improve
d
SIMD test data t
o
use
al
l
bits
commit
|
commitdiff
|
tree
2017-06-26
Erik Li
n
dahl
Fi
x
ARM
N
EON simd debug bui
l
d
s
commit
|
commitdiff
|
tree
2017-06-13
Er
i
k L
i
n
d
a
hl
M
o
r
e
quotes
commit
|
commitdiff
|
tree
2017-05-23
Erik Lindahl
Updated cool
q
uotes
commit
|
commitdiff
|
tree
2017-04-17
Erik L
i
ndahl
F
i
xe
d
AV
X
-512
F
compiler fla
g
s
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
Use OpenMP
u
p to 16 threads with AM
D
R
y
zen
commit
|
commitdiff
|
tree
2017-03-19
Erik Lin
d
ahl
128-
b
it
AVX2
S
IMD for AMD Ryzen
commit
|
commitdiff
|
tree
2017-03-14
Erik
Lindahl
Fix gc
c
c
ompiles of
AVX
-
512 SIMD
commit
|
commitdiff
|
tree
2017-02-09
Erik Lin
d
ahl
W
ork a
r
ound fal
s
e
xlc-13
.
1
.
5 bug in S
I
MD test
commit
|
commitdiff
|
tree
2016-10-17
Erik Li
n
da
h
l
New classes for spline interp
o
l
a
tion tables
commit
|
commitdiff
|
tree
2016-09-07
E
rik Linda
h
l
B
ump oldest cma
k
e,
c
o
mpiler an
d
CUDA version
s
requir
e
d
commit
|
commitdiff
|
tree
2016-08-05
Erik Linda
h
l
Fix
p
roper relat
i
ve tol
e
rance checki
n
g in te
s
tutil
s
commit
|
commitdiff
|
tree
2016-07-11
Eri
k
Lind
a
h
l
F
i
x membed with partial revert of
29943f
commit
|
commitdiff
|
tree
2016-07-09
Erik L
i
ndahl
Hardware detection clean-up
a
nd pre/post-proc
e
ssing
commit
|
commitdiff
|
tree
2016-07-09
Erik Lindahl
Prevent fragile u
s
e cas
e
s
o
f checkpoint app
e
nding
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Update affini
t
y check
i
ng for Intel compiler
commit
|
commitdiff
|
tree
2016-07-08
Erik Lin
d
a
h
l
A
dd detection
fo
r
A
R
Mv
7
cycle counter s
u
pp
o
r
t
commit
|
commitdiff
|
tree
2016-07-08
Eri
k
Lindahl
Work aroun
d
compiler is
s
ue with random
te
s
t
commit
|
commitdiff
|
tree
2016-07-07
Erik Lind
a
hl
R
educe
hwloc & cpuid
t
est requirements
commit
|
commitdiff
|
tree
2016-06-08
E
rik Lin
d
ahl
Disable static libcud
a
rt
on
OS
X
commit
|
commitdiff
|
tree
2016-06-04
Erik
Lin
d
ahl
C
heck numbe
r
of
i
tems
r
ead i
n
mdp statem
e
n
ts
commit
|
commitdiff
|
tree
2016-05-27
Erik Lindahl
D
etect t
h
e usage of h
w
top XML c
a
ching
commit
|
commitdiff
|
tree
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