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Allow CUDA build tests to succeed without GPU
2020-10-19
Erik Li
n
d
ahl
New Twitter-
b
ased quo
t
e
commit
|
commitdiff
|
tree
2020-10-07
Erik Lindahl
New release, new quotes!
commit
|
commitdiff
|
tree
2020-09-15
Erik Lindahl
Enable
G
MX_GPU=SYCL compiles
commit
|
commitdiff
|
tree
2020-09-15
E
rik Lindahl
Fix mino
r
w
arnings noticed by I
n
tel compilers
commit
|
commitdiff
|
tree
2020-08-20
Erik Lindahl
Enable CI testing of OpenAPI
/ OpenCL
commit
|
commitdiff
|
tree
2020-08-13
Erik Lindahl
CMak
e
SYC
L
& Int
e
l OpenMP handling
commit
|
commitdiff
|
tree
2020-08-04
E
rik Lindahl
Simp
l
i
fie
d
u
n
i
form G
P
U sele
c
tion in CM
a
ke
commit
|
commitdiff
|
tree
2020-06-17
Erik
L
indahl
Simpl
i
fied uniform GPU selection in CMak
e
commit
|
commitdiff
|
tree
2020-06-15
Erik
Linda
h
l
Replace
t
r
i
v
alue options with plain booleans
commit
|
commitdiff
|
tree
2020-06-11
Erik Lindahl
Replac
e
trivalue o
p
tions w
i
th plain boo
l
eans
commit
|
commitdiff
|
tree
2020-06-10
E
rik Lindahl
R
eplace
auto
m
atic
rdtscp checks with boolean optio
n
commit
|
commitdiff
|
tree
2020-06-09
Erik Lindahl
Avoi
d
using AUTO settin
g
s in CI buil
d
s
commit
|
commitdiff
|
tree
2020-06-03
Erik Lindahl
Remove
'regis
t
er' s
t
orage class in clFFT
commit
|
commitdiff
|
tree
2020-05-25
Erik L
i
n
dahl
Fix warnings on
l
lvm 11 compilers
commit
|
commitdiff
|
tree
2020-01-07
Er
i
k Lindahl
W
r
ite TPR body as opaque XDR data in big
-
endia
n
format
commit
|
commitdiff
|
tree
2020-01-01
Er
i
k L
i
ndahl
Add link
t
o paper
explaining GROMOS twin
-
range i
s
su
e
s
.
commit
|
commitdiff
|
tree
2019-12-29
Er
i
k Lindah
l
W
r
ite
T
PR body
a
s opaque XD
R
d
ata in big-endian format
commit
|
commitdiff
|
tree
2019-11-13
Erik
Lindahl
Updated p
h
ysical c
o
nstants to COD
A
TA
2
018
commit
|
commitdiff
|
tree
2019-11-06
Erik Linda
h
l
W
ork around broken Ap
p
le compile
r
s in Ma
c
OS 10
.
15
commit
|
commitdiff
|
tree
2019-11-06
Erik
L
i
n
da
h
l
Work aro
u
nd br
o
ken
A
ppl
e
compilers in Mac O
S
10
.
15
commit
|
commitdiff
|
tree
2019-09-13
Erik
Lin
d
ahl
A
d
d r
o
unding c
o
rrection to
unsafe simd e
x
p tests too
commit
|
commitdiff
|
tree
2019-09-13
Er
i
k Lindahl
Fix clang tidy warnin
g
s
i
n S
I
MD cod
e
commit
|
commitdiff
|
tree
2019-09-12
Eri
k
Lind
a
hl
A
djust te
s
t range
a
nd fix
s
i
n
gleaccuracy tests
commit
|
commitdiff
|
tree
2019-09-12
E
rik
L
i
ndahl
Add
e
d
S
IMD cbrt and invcbrt f
u
nctions
commit
|
commitdiff
|
tree
2019-09-12
E
r
ik L
i
ndahl
Added SIMD log2 and pow math functio
n
s
commit
|
commitdiff
|
tree
2019-09-12
Erik
Li
n
dahl
Update SIMD
m
ath
t
ests and imp
r
ove accuracy
commit
|
commitdiff
|
tree
2019-09-03
Erik Lind
a
hl
Fix CPU det
e
cti
o
n
a
n
d SIMD
on modern Mac/cmake
c
omb
o
s
commit
|
commitdiff
|
tree
2019-08-30
Erik Lindahl
Fi
x
CPU detectio
n
and SIMD on modern M
a
c
/
c
m
ake combos
commit
|
commitdiff
|
tree
2019-08-29
Er
i
k Lindahl
Some quote
s
I bumped
i
nto l
a
s
t week
commit
|
commitdiff
|
tree
2019-08-23
Erik Lindah
l
Default
t
o AVX2
_
256 SIMD for Zen2
commit
|
commitdiff
|
tree
2019-08-20
E
r
ik Lindahl
Avoid
using GMX_S
I
MD
m
acros t
o
detect
_mm_pause()
commit
|
commitdiff
|
tree
2019-06-09
E
ri
k
Lindahl
Mor
e
quotes
commit
|
commitdiff
|
tree
2019-05-16
Erik Lin
d
a
h
l
Adde
d
m
o
re quotes
commit
|
commitdiff
|
tree
2018-08-14
Erik Li
n
dahl
Fix SIMD anyTr
u
e bu
g
, and add better unit test
commit
|
commitdiff
|
tree
2018-06-06
Eri
k
Li
n
dahl
Use def
a
ult C
M
ake path variables
commit
|
commitdiff
|
tree
2018-06-06
Erik Linda
h
l
B
u
m
p GM
X
_
BUILD
_
OWN_FFTW to 3
.
3
.
8
to avoid bug
s
commit
|
commitdiff
|
tree
2018-01-10
Er
i
k Lind
a
hl
I
mprove pdb2gmx for no
n
standard resi
d
ue
typ
e
s
commit
|
commitdiff
|
tree
2018-01-10
Er
i
k Lin
d
ahl
Clarified gmx rm
s
f docume
n
tation
commit
|
commitdiff
|
tree
2018-01-05
Erik Lindahl
Test that nvcc/host c
o
mpiler combo works
commit
|
commitdiff
|
tree
2018-01-05
Er
i
k Li
n
dahl
Make TNG writi
n
g
w
or
k
w
ith multiple identical steps
commit
|
commitdiff
|
tree
2018-01-05
Erik Linda
h
l
Add AVX_512
a
nd
K
N
C s
y
mbols t
o
FFTW SIMD
te
s
t
commit
|
commitdiff
|
tree
2018-01-04
E
rik Lindah
l
Impr
o
ve frame time
/
step hand
l
ing in
tr
j
c
on
v
commit
|
commitdiff
|
tree
2018-01-04
E
r
ik Lindahl
Implement
changes for C
M
a
ke
policy 0068
commit
|
commitdiff
|
tree
2018-01-03
Erik Lin
d
ahl
Fix trjconv for
td
u
mp<frame timestep
commit
|
commitdiff
|
tree
2018-01-03
Erik Lin
d
a
h
l
Fix index
e
r
r
o
r in
g
mx chi
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Fix complex
i
ty
for lar
g
e exclusion orders
commit
|
commitdiff
|
tree
2018-01-03
E
r
ik Lindahl
Don't allow
m
ultiple energy gro
u
ps for GP
U
runs
commit
|
commitdiff
|
tree
2018-01-03
Erik
L
i
n
da
h
l
R
emove duplications in GMXLIB search paths
commit
|
commitdiff
|
tree
2018-01-03
Erik Li
n
dahl
Avoid FTZ triggering simd te
s
t failures
commit
|
commitdiff
|
tree
2018-01-02
Erik
Lindahl
Document required positio
n
restraint files
commit
|
commitdiff
|
tree
2018-01-02
Erik Li
n
dahl
Allow empty lines in hdb files
commit
|
commitdiff
|
tree
2018-01-02
Erik
Lindahl
Fix OpenCL co
m
pil
e
s o
n
Ma
c
OS
commit
|
commitdiff
|
tree
2018-01-02
E
r
ik Lind
a
hl
Impro
v
e manual from comments by Gang Liu
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Make it explicit that time units apply to be
g
in/e
n
d
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
E
ri
k
Lindahl
Don't requi
r
e
m
a
tching
names b
e
tween
r
tp an
d
tdb files
commit
|
commitdiff
|
tree
2018-01-02
Erik L
i
ndah
l
Don't writ
e
reference pull group 0 to log
commit
|
commitdiff
|
tree
2018-01-01
Erik L
i
ndahl
Fix gmx density f
o
r
non-mas
s
calcu
l
ations
commit
|
commitdiff
|
tree
2018-01-01
Erik
Li
n
dahl
C
l
arify XTC error messa
g
e
commit
|
commitdiff
|
tree
2017-12-26
Erik Lindahl
Fix builds on
A
RM
&
clarify (ARM) GPU suppor
t
commit
|
commitdiff
|
tree
2017-12-19
Erik Lindahl
Use r
e
d
u
ced
default tolerances
for tpx compar
i
s
on
commit
|
commitdiff
|
tree
2017-12-14
Erik L
i
n
dahl
Work around AV
X
-512
issues
in gcc-5
.
4 an
d
7
.
1
commit
|
commitdiff
|
tree
2017-12-14
Eri
k
Linda
h
l
Fix PBC error
in gmx_spatial
commit
|
commitdiff
|
tree
2017-12-12
Erik Lindahl
Docum
e
nted p
o
wer spectrum to gmx
velacc
commit
|
commitdiff
|
tree
2017-12-12
Erik Lindahl
R
equire TPR
fi
l
e
f
or gm
x
cluster
commit
|
commitdiff
|
tree
2017-12-12
Erik
Lindahl
Disallow ascii for
m
ats for gmx trjcat
commit
|
commitdiff
|
tree
2017-12-11
Eri
k
Lindahl
Remove du
p
lic
a
te
d
lines f
r
om O
P
LS f
f
bo
n
d
e
d
.
i
t
p
commit
|
commitdiff
|
tree
2017-12-11
E
rik Lind
a
hl
Don't wa
r
n about
NVML clock
s
th
a
t ar
e
at max
commit
|
commitdiff
|
tree
2017-12-10
Eri
k
Lind
a
hl
Rever
t
"Disable d
e
fault-on NV
M
L support in
C
M
ake"
commit
|
commitdiff
|
tree
2017-12-07
Erik Lindahl
Added
cool quote from Viveca
'
s defense
commit
|
commitdiff
|
tree
2017-12-04
Er
i
k L
i
ndahl
Fix compi
l
ation iss
u
es f
o
r AVX-512
commit
|
commitdiff
|
tree
2017-11-28
Erik Lindahl
Fix AVX-512 SIMD test for C
commit
|
commitdiff
|
tree
2017-11-28
Eri
k
Lind
a
hl
Impro
v
e sta
t
us messages
for SIMD
c
heck
s
commit
|
commitdiff
|
tree
2017-11-27
Erik Lindahl
Tes
t
more AVX-512F inst
r
u
ct
i
ons be
f
ore
enabling
supp
o
rt
commit
|
commitdiff
|
tree
2017-11-24
Erik
L
i
ndahl
Detect AVX-512 FMA
units t
o
choose best SIM
D
commit
|
commitdiff
|
tree
2017-11-21
E
r
ik
L
i
n
dahl
Sepa
r
ate SIMD
flag
detecti
o
n from
manage
m
ent
commit
|
commitdiff
|
tree
2017-11-12
Eri
k
Li
n
dahl
Only is
s
u
e FFT w
a
rning m
e
ssages on changes
commit
|
commitdiff
|
tree
2017-09-12
Erik Lindahl
Improve accu
r
acy
of
SIMD exp f
o
r small args
commit
|
commitdiff
|
tree
2017-09-04
Erik Lindah
l
M
ore SIMD math argument c
h
e
c
king, ad
d
ed unsafe
o
ptions
commit
|
commitdiff
|
tree
2017-08-28
Erik Lindah
l
Im
p
r
o
ved SI
M
D test
data to use all bits
commit
|
commitdiff
|
tree
2017-06-26
E
rik Lindahl
Fix A
R
M
NEON
s
im
d
d
e
bug builds
commit
|
commitdiff
|
tree
2017-06-13
Eri
k
L
i
ndahl
More quotes
commit
|
commitdiff
|
tree
2017-05-23
Erik Lindahl
Up
d
ated cool quotes
commit
|
commitdiff
|
tree
2017-04-17
E
r
ik Lindahl
Fixed
AVX-5
1
2F compiler flags
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
Use O
p
enMP up to 16
thr
e
ads
w
ith
AMD Ryzen
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
128-bit
A
VX2 SIMD f
o
r AMD Ryzen
commit
|
commitdiff
|
tree
2017-03-14
Erik Lin
d
ahl
Fix gcc
c
om
p
ile
s
of AVX-
5
12 S
I
MD
commit
|
commitdiff
|
tree
2017-02-09
Er
i
k Lindahl
Wor
k
arou
n
d fal
s
e
x
lc
-
13
.
1
.
5 bug in S
I
MD
t
est
commit
|
commitdiff
|
tree
2016-10-17
Erik Lindahl
New classe
s
for spline
i
nterpolation table
s
commit
|
commitdiff
|
tree
2016-09-07
Er
i
k
L
indahl
Bump olde
s
t
cmake, co
m
pil
e
r and CU
D
A versions require
d
commit
|
commitdiff
|
tree
2016-08-05
Erik Lin
d
ahl
F
i
x p
r
oper r
e
l
at
i
ve tolerance checkin
g
in te
s
tut
i
l
s
commit
|
commitdiff
|
tree
2016-07-11
Erik
L
inda
h
l
Fix memb
e
d
wit
h
partial
r
ev
e
rt of
2
9
943f
commit
|
commitdiff
|
tree
2016-07-09
E
r
i
k Lind
a
hl
Hardw
a
r
e detect
i
on clean-
u
p
a
n
d
pre/post
-
processin
g
commit
|
commitdiff
|
tree
2016-07-09
Erik L
i
nda
h
l
P
r
ev
e
n
t
fragi
l
e
use
cases of c
h
eckpoint ap
p
e
n
ding
commit
|
commitdiff
|
tree
2016-07-08
Er
i
k
Lin
d
ahl
Update affinity chec
k
ing for
I
ntel
comp
i
ler
commit
|
commitdiff
|
tree
2016-07-08
Erik
Li
n
d
a
hl
Add detec
t
ion
for ARMv7 cycle
c
o
u
n
t
e
r
support
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Work around compiler issue w
i
t
h ran
d
om test
commit
|
commitdiff
|
tree
2016-07-07
Erik
L
indahl
Red
u
c
e hwloc & cpuid test r
e
quir
e
ments
commit
|
commitdiff
|
tree
2016-06-08
Erik Lindahl
Disable static
libcudart on OS X
commit
|
commitdiff
|
tree
2016-06-04
Erik
L
i
ndahl
Check
n
umber
o
f items read in
md
p
state
m
en
t
s
commit
|
commitdiff
|
tree
2016-05-27
Er
i
k Lindahl
Detect t
h
e usa
g
e
o
f hwtop XML
c
aching
commit
|
commitdiff
|
tree
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