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Updated physical constants to CODATA 2018
2019-11-13
Erik Lind
a
hl
Update
d
physica
l
constants to CODA
T
A 2018
commit
|
commitdiff
|
tree
2019-11-06
Erik Lin
d
ahl
W
ork around
bro
k
en
Apple
c
ompilers in
Ma
c
OS 10
.
15
commit
|
commitdiff
|
tree
2019-09-13
Erik
Lindahl
Add ro
u
n
d
ing correction to u
n
safe simd e
x
p t
e
s
t
s too
commit
|
commitdiff
|
tree
2019-09-13
Erik
Li
n
da
h
l
Fix c
l
ang tidy warnings
i
n
S
IMD code
commit
|
commitdiff
|
tree
2019-09-12
Er
i
k
L
i
ndahl
Adj
u
st test
r
a
nge and fix singleaccurac
y
te
s
ts
commit
|
commitdiff
|
tree
2019-09-12
Erik Linda
h
l
A
d
d
ed SIMD cbrt a
n
d invcbr
t
func
t
ions
commit
|
commitdiff
|
tree
2019-09-12
Erik Linda
h
l
Added SIMD
log2
a
n
d pow math functions
commit
|
commitdiff
|
tree
2019-09-12
Erik Lindah
l
Updat
e
SIMD
m
ath tests and improve accuracy
commit
|
commitdiff
|
tree
2019-09-03
Erik Lindahl
Fix CPU de
t
ection
an
d
SIMD on m
o
de
r
n Mac
/
cmake combos
commit
|
commitdiff
|
tree
2019-08-30
E
r
ik Lindahl
Fix
CPU det
e
c
t
ion an
d
SIMD on modern M
a
c/cmake
combos
commit
|
commitdiff
|
tree
2019-08-29
Erik Lind
a
hl
Some q
u
otes I bu
m
p
e
d
into las
t
week
commit
|
commitdiff
|
tree
2019-08-20
Erik Lindahl
A
v
oid using G
M
X_SIMD ma
c
ros to detect _
m
m_
p
aus
e
()
commit
|
commitdiff
|
tree
2019-06-09
Erik Lin
d
ahl
M
o
re quot
e
s
commit
|
commitdiff
|
tree
2019-05-16
E
r
ik Lindahl
Added more quotes
commit
|
commitdiff
|
tree
2018-08-14
Erik Lindahl
F
i
x SIMD
a
nyTrue b
u
g, an
d
add
b
e
t
t
er u
n
it
t
est
commit
|
commitdiff
|
tree
2018-06-06
E
r
i
k Lindahl
Use default CMake path
v
ariables
commit
|
commitdiff
|
tree
2018-06-06
E
r
ik
L
indahl
Bump GMX_BU
I
LD_OWN_F
F
TW
to 3
.
3
.
8 to avoi
d
bugs
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
Improve p
d
b2gmx f
o
r nonst
a
nda
r
d
r
esid
u
e types
commit
|
commitdiff
|
tree
2018-01-10
E
rik Lin
d
ahl
Clari
f
ied gmx r
m
s
f d
o
c
umentati
o
n
commit
|
commitdiff
|
tree
2018-01-05
Eri
k
Lind
a
hl
Test that nvcc/host co
m
p
i
l
er combo w
o
rks
commit
|
commitdiff
|
tree
2018-01-05
Er
i
k Lindahl
Make TNG w
r
iting wor
k
with multipl
e
ident
i
cal steps
commit
|
commitdiff
|
tree
2018-01-05
Erik Lindahl
Add AVX_512 and KN
C
sy
m
b
o
ls to
F
FT
W
SIM
D
test
commit
|
commitdiff
|
tree
2018-01-04
Erik Lindahl
I
mprove frame ti
m
e/step h
a
ndl
i
ng in trjconv
commit
|
commitdiff
|
tree
2018-01-04
Erik Lindahl
Implement changes for
CMake policy 0068
commit
|
commitdiff
|
tree
2018-01-03
E
rik L
i
ndahl
Fix trjconv
for tdump<frame timestep
commit
|
commitdiff
|
tree
2018-01-03
E
r
ik Lindah
l
Fix ind
e
x error in gmx c
h
i
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Fix complexity for large e
x
clu
s
ion orders
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Don't al
l
o
w
multiple energy gro
u
ps for GPU runs
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
R
e
mov
e
duplicatio
n
s in GMX
L
IB search paths
commit
|
commitdiff
|
tree
2018-01-03
Erik Li
n
dah
l
Avoid
FTZ trigge
r
ing simd test failures
commit
|
commitdiff
|
tree
2018-01-02
Eri
k
Lindahl
Document required p
o
sition re
s
tra
i
nt files
commit
|
commitdiff
|
tree
2018-01-02
Erik L
i
n
d
ahl
Allow
empty lin
e
s in hd
b
f
i
les
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindah
l
Fix OpenCL compiles on Mac
O
S
commit
|
commitdiff
|
tree
2018-01-02
Eri
k
Lindahl
Improve manual from comments by Gang Liu
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Make it
e
xpl
i
cit
that t
i
m
e units apply to
begin/end
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
E
rik Li
n
dahl
Don't require matching n
a
m
e
s be
t
ween rtp and tdb files
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Don't write referen
c
e
pull g
r
oup
0 to
log
commit
|
commitdiff
|
tree
2018-01-01
Eri
k
Lindah
l
Fix gmx density for non-
m
ass calcu
l
a
t
ions
commit
|
commitdiff
|
tree
2018-01-01
Erik Lindahl
Cl
a
rify XTC e
r
ror
message
commit
|
commitdiff
|
tree
2017-12-26
Erik Lindahl
F
ix bu
i
lds
o
n
ARM & c
l
arify (ARM
)
GPU support
commit
|
commitdiff
|
tree
2017-12-19
Eri
k
L
inda
h
l
U
se reduced default tolerances for
t
px comparison
commit
|
commitdiff
|
tree
2017-12-14
E
rik Lindahl
Work ar
o
und AVX-512
i
ssues in gc
c
-5
.
4 and 7
.
1
commit
|
commitdiff
|
tree
2017-12-14
E
r
i
k Lin
d
ahl
Fi
x
PBC
e
rr
o
r in gmx_
s
p
atial
commit
|
commitdiff
|
tree
2017-12-12
Er
i
k
L
indahl
Documented p
o
wer
spect
r
um to g
m
x velacc
commit
|
commitdiff
|
tree
2017-12-12
Erik Linda
h
l
Requ
i
r
e
TP
R
file for gmx clus
t
er
commit
|
commitdiff
|
tree
2017-12-12
E
rik Linda
h
l
D
i
sallow ascii formats f
o
r
gmx
trjcat
commit
|
commitdiff
|
tree
2017-12-11
E
r
ik Lind
a
hl
Remove dup
l
icated lines
f
rom OPLS ffbonded
.
itp
commit
|
commitdiff
|
tree
2017-12-11
Erik Linda
h
l
Don't wa
r
n ab
o
ut NVML clock
s
that are at m
a
x
commit
|
commitdiff
|
tree
2017-12-07
Erik Linda
h
l
Added
cool
q
uo
t
e from Viveca's defense
commit
|
commitdiff
|
tree
2017-12-04
E
rik L
i
ndahl
Fix compila
t
ion issues f
o
r AV
X
-
5
12
commit
|
commitdiff
|
tree
2017-11-28
Erik Lindahl
Fix
A
VX-512 SIM
D
test for C
commit
|
commitdiff
|
tree
2017-11-28
Erik Lindahl
Im
p
rove status message
s
f
or SI
M
D
che
c
ks
commit
|
commitdiff
|
tree
2017-11-27
Erik Lind
a
hl
Test
m
o
re AVX-512F
i
nstructions b
e
for
e
enabling support
commit
|
commitdiff
|
tree
2017-11-24
Er
i
k Linda
h
l
Detect AVX-5
1
2
F
M
A unit
s
to cho
o
se
best SIMD
commit
|
commitdiff
|
tree
2017-11-21
Erik
L
indah
l
Sepa
r
a
te SIMD flag detection
f
rom managem
e
n
t
commit
|
commitdiff
|
tree
2017-11-12
E
rik L
i
ndahl
On
l
y issue F
F
T wa
r
ning messa
g
es on chang
e
s
commit
|
commitdiff
|
tree
2017-09-12
E
r
ik Lindahl
I
m
prove ac
c
u
racy o
f
SIMD exp for
sm
a
ll args
commit
|
commitdiff
|
tree
2017-09-04
Erik Lind
a
hl
More SIMD math argument checking, ad
d
ed
u
nsafe o
p
ti
o
ns
commit
|
commitdiff
|
tree
2017-08-28
Erik Lind
a
h
l
Im
p
r
oved SIMD
test data to use all bits
commit
|
commitdiff
|
tree
2017-06-26
E
rik Li
n
dahl
F
i
x A
R
M NEO
N
simd deb
u
g builds
commit
|
commitdiff
|
tree
2017-06-13
Erik Lindahl
More qu
o
tes
commit
|
commitdiff
|
tree
2017-05-23
Erik L
i
ndahl
Updated coo
l
quot
e
s
commit
|
commitdiff
|
tree
2017-03-14
Erik
L
indahl
Fix gcc compiles of
A
VX-512 SIMD
commit
|
commitdiff
|
tree
2017-02-09
E
ri
k
Lindahl
W
ork ar
o
und
f
als
e
xlc
-
13
.
1
.
5 bug in SIMD
tes
t
commit
|
commitdiff
|
tree
2016-10-17
Erik
Lin
d
ahl
New cla
s
ses fo
r
s
p
line interpolation
t
ables
commit
|
commitdiff
|
tree
2016-09-07
Erik
L
indahl
Bump
o
ldes
t
cmake, compile
r
a
nd CUDA v
e
rsions
r
equi
r
ed
commit
|
commitdiff
|
tree
2016-08-05
E
r
ik Lindahl
Fix proper relative tolera
n
ce check
i
ng in testutils
commit
|
commitdiff
|
tree
2016-07-11
Er
i
k Lin
d
ahl
Fix membed with part
i
al revert of 29943f
commit
|
commitdiff
|
tree
2016-07-09
Eri
k
Lindahl
H
ardware detec
t
ion
c
lean
-
u
p and pre/po
s
t-proc
e
ssing
commit
|
commitdiff
|
tree
2016-07-09
Erik Li
n
d
ahl
Prevent fragile
u
se c
a
se
s
of chec
k
point
a
ppen
d
ing
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Update affinity c
h
eckin
g
for I
n
tel compiler
commit
|
commitdiff
|
tree
2016-07-08
E
r
ik Lind
a
hl
Add detect
i
on fo
r
ARMv7
c
ycle counter s
u
p
p
o
rt
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindah
l
Wor
k
around co
m
piler
issu
e
with random test
commit
|
commitdiff
|
tree
2016-07-07
Erik
Lindahl
R
e
duce h
w
loc & cpuid test requirements
commit
|
commitdiff
|
tree
2016-06-08
Erik Lin
d
ahl
Disable stat
i
c
l
i
bc
u
dart on OS X
commit
|
commitdiff
|
tree
2016-06-04
E
rik Lindah
l
Che
c
k number of i
t
ems r
e
a
d in mdp statem
e
nts
commit
|
commitdiff
|
tree
2016-05-27
Eri
k
Lindahl
Detect
t
he usa
g
e of hwtop XML
caching
commit
|
commitdiff
|
tree
2016-05-21
E
rik Lindahl
Disable
automated F
F
TW3 builds on Windows
commit
|
commitdiff
|
tree
2016-05-10
Erik
L
i
ndahl
Fixed large fil
e
issue on 32-
b
it pla
t
forms
commit
|
commitdiff
|
tree
2016-05-10
Erik Lindahl
Fix precision
loss
i
n tabu
l
ated normal di
s
t
r
i
bution
commit
|
commitdiff
|
tree
2016-05-10
Er
i
k Lindahl
Flush
streams when not writing
newline
c
harac
t
e
r
commit
|
commitdiff
|
tree
2016-05-09
Er
i
k Lindahl
Improve
d
d
esc
r
iption for GP
U
/C
P
U time ratio
commit
|
commitdiff
|
tree
2016-05-08
Erik Lindahl
Fix Luzar/Ch
a
nder literature
refe
r
e
n
c
e in g_hbond
commit
|
commitdiff
|
tree
2016-05-05
E
r
ik Linda
h
l
Fi
x
SIMD detect
i
on on
A
MD A
V
X CP
U
s w
/
o
f
m
a
(ma
s
t
e
r)
commit
|
commitdiff
|
tree
2016-05-05
Eri
k
Lindahl
Avoi
d
allo
c
atin
g
heap
m
em
o
r
y
for tabulated distribution
commit
|
commitdiff
|
tree
2016-04-04
Erik Lindahl
F
ix hwloc narrow
i
ng
warning on 32-bit architectures
commit
|
commitdiff
|
tree
2016-04-04
Erik Lindahl
Fix co
m
pile error for IBM V
M
X
o
n ppc64
commit
|
commitdiff
|
tree
2016-04-04
Erik Lind
a
hl
Fix
SIMD d
e
tection on n
e
w AMD AVX
C
PUs w/o f
m
a
commit
|
commitdiff
|
tree
2016-04-03
Erik Lindahl
Fix uni
t
tes
t
s
e
g
f
a
ults with gcc-6
.
0
commit
|
commitdiff
|
tree
2016-04-03
E
r
ik Lind
a
hl
Fix inc
o
rrect return typ
e
f
o
r sc
a
lar versi
o
n of simd
.
.
.
commit
|
commitdiff
|
tree
2016-03-09
Eri
k
Li
n
dahl
Random en
g
in
e
s & distrib
u
tion
s
as
proper C++1
1
classes
commit
|
commitdiff
|
tree
2016-03-09
Erik L
i
nd
a
hl
Suppor
t
for portab
l
e hardware loc
a
lity (
h
wlo
c
)
commit
|
commitdiff
|
tree
2016-03-04
E
r
i
k Lind
a
hl
Fix l
e
ngth of SIMD4 b
o
olean ve
c
tor in referen
c
e
b
u
i
ld
commit
|
commitdiff
|
tree
2016-02-12
Erik Linda
h
l
Extended
S
IMD, im
p
lement
a
t
i
on for AVX-512F/ER
commit
|
commitdiff
|
tree
2016-02-10
Erik
L
indahl
Scalar fun
c
tions m
i
micking t
h
e S
I
MD interf
a
ce
commit
|
commitdiff
|
tree
2016-01-04
E
rik Lindahl
Fix un
n
e
c
e
s
sary
S
IMD warni
n
g
commit
|
commitdiff
|
tree
2015-12-27
Erik Li
n
d
ahl
Exte
n
d
e
d SIMD,
impl
e
menta
t
ion for
Intel MIC
commit
|
commitdiff
|
tree
2015-12-27
Eri
k
Lindahl
Avoid usi
n
g a
l
igned member v
a
r
iables in SIMD tests
commit
|
commitdiff
|
tree
2015-12-24
Erik Lin
d
ahl
Exten
d
ed SIMD, implem
e
n
tation for I
B
M Power7/8 VSX
commit
|
commitdiff
|
tree
2015-12-24
E
rik Lindahl
IBM
P
o
wer6 VMX exten
d
ed SI
M
D
commit
|
commitdiff
|
tree
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