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Version 2020.1
2020-01-01
Eri
k
Lind
a
hl
Add l
i
nk to paper explaini
n
g GROM
O
S tw
i
n-range issue
s
.
commit
|
commitdiff
|
tree
2019-12-29
Erik Li
n
da
h
l
Write TPR body as
o
p
aque XDR
d
ata
in big-endian format
commit
|
commitdiff
|
tree
2019-11-13
Erik
L
ind
a
hl
Updated p
h
ysic
a
l con
s
tant
s
to CO
D
ATA 20
1
8
commit
|
commitdiff
|
tree
2019-11-06
Erik L
i
ndahl
Work
a
round
broken Apple comp
i
lers in
Mac
O
S 1
0
.
15
commit
|
commitdiff
|
tree
2019-11-06
E
r
i
k L
i
ndahl
Work around broken Apple com
p
ilers in Mac OS 10
.
15
commit
|
commitdiff
|
tree
2019-09-13
E
r
i
k Lindahl
Add roun
d
ing correction to un
s
afe simd
e
xp
t
e
s
ts too
commit
|
commitdiff
|
tree
2019-09-13
Erik Lindahl
Fix clang
tid
y
warnings in SIMD code
commit
|
commitdiff
|
tree
2019-09-12
Erik L
i
ndahl
Adjust te
s
t range and
f
ix sing
l
eaccuracy
tests
commit
|
commitdiff
|
tree
2019-09-12
Eri
k
L
in
d
ahl
Added SIMD c
b
rt and invcb
r
t fu
n
ctions
commit
|
commitdiff
|
tree
2019-09-12
E
r
ik Li
n
d
a
hl
Adde
d
SIMD l
o
g
2
a
nd pow math functions
commit
|
commitdiff
|
tree
2019-09-12
Erik Lindah
l
Update SIMD math tests an
d
i
m
prove acc
u
racy
commit
|
commitdiff
|
tree
2019-09-03
Eri
k
L
i
ndah
l
Fi
x
CPU
d
e
t
ec
t
ion
a
nd SIMD
o
n modern M
a
c/cmake com
b
os
commit
|
commitdiff
|
tree
2019-08-30
Erik
Lindahl
F
ix
C
PU det
e
ction and SIMD o
n
m
odern Mac/cma
k
e combos
commit
|
commitdiff
|
tree
2019-08-29
Erik L
i
ndahl
Some quotes I bumpe
d
i
n
to
last week
commit
|
commitdiff
|
tree
2019-08-23
Erik L
i
ndahl
De
f
ault to AVX2_256 SIMD for Zen2
commit
|
commitdiff
|
tree
2019-08-20
Erik Lindahl
Avoid using GMX_SIM
D
macros to dete
c
t _
m
m_pa
u
se()
commit
|
commitdiff
|
tree
2019-06-09
Erik Lindahl
More q
u
otes
commit
|
commitdiff
|
tree
2019-05-16
Erik Lin
d
a
hl
Added more quotes
commit
|
commitdiff
|
tree
2018-08-14
Erik Lindahl
Fix SIMD a
n
yTrue bug, an
d
add b
e
t
t
er u
n
i
t t
e
st
commit
|
commitdiff
|
tree
2018-06-06
Erik Lindahl
Use d
e
fa
u
lt CMake path variab
l
es
commit
|
commitdiff
|
tree
2018-06-06
Erik Li
n
dahl
Bump
G
MX_BUIL
D
_
O
WN_FFTW to 3
.
3
.
8
to avoid bug
s
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
I
m
p
rove pdb
2
gmx for nonst
a
ndard resid
u
e types
commit
|
commitdiff
|
tree
2018-01-10
E
r
ik Lindahl
Cl
a
rified
g
mx rmsf documentation
commit
|
commitdiff
|
tree
2018-01-05
Erik Lin
d
ahl
T
est
t
hat nvcc/host compiler
c
ombo w
o
r
k
s
commit
|
commitdiff
|
tree
2018-01-05
Erik
L
indahl
M
ake TNG w
r
iting work
w
ith multiple ident
i
cal steps
commit
|
commitdiff
|
tree
2018-01-05
Erik Lindahl
Add AVX_5
1
2
and KNC symbols to FFTW SI
M
D test
commit
|
commitdiff
|
tree
2018-01-04
Erik
L
inda
h
l
Improve fr
a
me time/ste
p
handling in trjconv
commit
|
commitdiff
|
tree
2018-01-04
Erik
L
i
n
dahl
Im
p
lement changes for
C
Make pol
i
c
y
0068
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Fix trjconv for td
u
mp<frame timestep
commit
|
commitdiff
|
tree
2018-01-03
E
r
ik Lindahl
Fix index error
in
g
mx
chi
commit
|
commitdiff
|
tree
2018-01-03
Erik
L
ind
a
hl
Fix complexi
t
y for large exclusion orders
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindah
l
Don't allow multi
p
le en
e
r
g
y g
r
ou
p
s for
G
PU runs
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Remo
v
e duplications in
GMXLIB search path
s
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Avoid FTZ
t
r
i
g
gering simd test failu
r
es
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Docu
m
ent re
q
u
i
red position
r
e
str
a
int files
commit
|
commitdiff
|
tree
2018-01-02
E
r
i
k Lindahl
A
llow
e
m
p
t
y lin
e
s in hdb f
i
les
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Fix OpenCL compiles
o
n Mac OS
commit
|
commitdiff
|
tree
2018-01-02
E
r
ik Lind
a
h
l
Improve manua
l
f
r
om comment
s
by Ga
n
g Liu
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
M
a
k
e
i
t
explic
i
t that ti
m
e units apply to begin
/
end
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
Er
i
k Lindahl
Don't require matching names
between rtp and tdb files
commit
|
commitdiff
|
tree
2018-01-02
Eri
k
Li
n
dahl
Don't write refer
e
nce pull group
0
to log
commit
|
commitdiff
|
tree
2018-01-01
Eri
k
Lind
a
hl
Fix g
m
x densit
y
for non
-
mas
s
c
a
l
culation
s
commit
|
commitdiff
|
tree
2018-01-01
E
rik Lindah
l
Clarify XTC erro
r
message
commit
|
commitdiff
|
tree
2017-12-26
Er
i
k
L
in
d
ahl
Fix bui
l
d
s on ARM & clari
f
y
(ARM) GPU
s
upport
commit
|
commitdiff
|
tree
2017-12-19
Eri
k
Linda
h
l
Use red
u
c
ed default toleranc
e
s
for t
p
x com
p
ari
s
o
n
commit
|
commitdiff
|
tree
2017-12-14
Erik Lin
d
ah
l
Work arou
n
d
A
VX
-
5
12 is
s
ues in
g
cc-5
.
4
a
nd 7
.
1
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindahl
F
i
x
PBC error in gm
x
_s
p
atial
commit
|
commitdiff
|
tree
2017-12-12
Erik Lind
a
h
l
Docum
e
nted p
o
wer spectrum to gmx velacc
commit
|
commitdiff
|
tree
2017-12-12
E
rik Linda
h
l
Requi
r
e TPR file for g
m
x clu
s
t
er
commit
|
commitdiff
|
tree
2017-12-12
Erik Lind
a
hl
Disallow
a
s
cii forma
t
s for gmx trjca
t
commit
|
commitdiff
|
tree
2017-12-11
E
r
i
k L
i
n
d
ahl
Remove duplicated lines
f
rom OPLS
f
f
b
on
d
ed
.
itp
commit
|
commitdiff
|
tree
2017-12-11
Erik Lindahl
D
on't warn ab
o
u
t
N
V
ML clocks that are at m
a
x
commit
|
commitdiff
|
tree
2017-12-10
Erik Lindahl
Revert "Disable
d
e
f
ault-on N
V
M
L
support in
C
M
a
ke"
commit
|
commitdiff
|
tree
2017-12-07
Er
i
k
L
indahl
Added cool q
u
ote from Viveca's defense
commit
|
commitdiff
|
tree
2017-12-04
E
r
ik Lin
d
a
h
l
Fix compilation issues for AVX-512
commit
|
commitdiff
|
tree
2017-11-28
Erik Lindahl
F
ix AVX-512 S
I
MD test for
C
commit
|
commitdiff
|
tree
2017-11-28
Erik Lindahl
Improve status mess
a
ges for SIMD checks
commit
|
commitdiff
|
tree
2017-11-27
Erik Lin
d
ah
l
Test mo
r
e
AVX-512F instru
c
ti
o
ns before
e
n
abling su
p
port
commit
|
commitdiff
|
tree
2017-11-24
E
r
ik Lindahl
Detec
t
A
V
X
-512 FMA units to choose best SIMD
commit
|
commitdiff
|
tree
2017-11-21
Er
i
k
L
i
n
d
ahl
Separate SIMD
fl
a
g
detecti
o
n
from
m
anagement
commit
|
commitdiff
|
tree
2017-11-12
Erik Li
n
d
ahl
Only issue FFT wa
r
ning
messages on changes
commit
|
commitdiff
|
tree
2017-09-12
Erik Lindahl
Improve accuracy of SIM
D
ex
p
for small arg
s
commit
|
commitdiff
|
tree
2017-09-04
Erik Lindahl
More SIMD math
argu
m
ent
checking, add
e
d
u
nsafe options
commit
|
commitdiff
|
tree
2017-08-28
E
r
ik
Lindahl
I
mproved SIMD te
s
t data to use all bit
s
commit
|
commitdiff
|
tree
2017-06-26
E
r
ik Li
n
d
ahl
Fix
A
R
M
NEO
N
s
i
m
d debug b
u
ilds
commit
|
commitdiff
|
tree
2017-06-13
Erik
L
indahl
Mo
r
e quotes
commit
|
commitdiff
|
tree
2017-05-23
Eri
k
L
i
ndahl
Updated cool
q
uotes
commit
|
commitdiff
|
tree
2017-04-17
Erik
L
i
n
dahl
Fixed
A
VX-512F
compiler flags
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
Use Op
e
n
MP up
t
o 16 thr
e
ads w
i
th A
M
D Ryze
n
commit
|
commitdiff
|
tree
2017-03-19
E
r
i
k Lindah
l
12
8
-bit AVX2 SIMD f
o
r AM
D
R
yzen
commit
|
commitdiff
|
tree
2017-03-14
Erik Li
n
dahl
Fix gcc compiles
o
f AVX-512 SIMD
commit
|
commitdiff
|
tree
2017-02-09
Erik Lindahl
Wor
k
around false
x
lc-13
.
1
.
5 bug
in SIMD tes
t
commit
|
commitdiff
|
tree
2016-10-17
Erik Lindahl
New classes f
o
r
s
p
l
ine interpol
a
tion tables
commit
|
commitdiff
|
tree
2016-09-07
Erik Lin
d
ahl
Bum
p
oldest cmake, compiler and
CUDA v
e
rsions required
commit
|
commitdiff
|
tree
2016-08-05
Erik Lindahl
Fix proper relative tolerance
chec
k
ing in testutils
commit
|
commitdiff
|
tree
2016-07-11
Erik Lind
a
hl
Fix membed wit
h
pa
r
t
ial rever
t
of
29943f
commit
|
commitdiff
|
tree
2016-07-09
Erik L
i
ndahl
H
a
rdware d
e
tection clean-up and pre/post-processing
commit
|
commitdiff
|
tree
2016-07-09
Erik Lindahl
Pr
e
ven
t
fragile use
c
ases o
f
checkpoin
t
a
ppendin
g
commit
|
commitdiff
|
tree
2016-07-08
E
rik Lindahl
Update affinity
c
hec
k
ing for Intel comp
i
ler
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Add
d
e
tection
f
or
A
RMv7 c
y
c
l
e counte
r
sup
p
ort
commit
|
commitdiff
|
tree
2016-07-08
Erik
L
indahl
W
o
rk around compiler issue with ra
n
d
o
m
test
commit
|
commitdiff
|
tree
2016-07-07
E
r
ik Lindahl
Red
u
ce
h
w
loc & cpuid test req
u
ireme
n
ts
commit
|
commitdiff
|
tree
2016-06-08
Erik L
i
nd
a
hl
Disable static libcudart on OS X
commit
|
commitdiff
|
tree
2016-06-04
Erik Lindahl
Che
c
k n
u
mber of items
read in mdp sta
t
ements
commit
|
commitdiff
|
tree
2016-05-27
Erik Lind
a
hl
Dete
c
t the usage of hw
t
op XML cach
i
n
g
commit
|
commitdiff
|
tree
2016-05-21
E
r
i
k
Linda
h
l
Disable automated FFTW3 builds on
W
i
n
dows
commit
|
commitdiff
|
tree
2016-05-10
Erik Lind
a
hl
Fixed large f
i
le issue on
3
2-
b
it platforms
commit
|
commitdiff
|
tree
2016-05-10
Erik
Lindahl
Fix pr
e
c
i
s
i
on lo
s
s in ta
b
u
l
ated
normal d
i
strib
u
t
ion
commit
|
commitdiff
|
tree
2016-05-10
E
rik Lindahl
Fl
u
sh streams when not wri
t
ing newline characte
r
commit
|
commitdiff
|
tree
2016-05-09
E
r
ik Lindahl
Improved descript
i
on for GPU/
C
PU time ratio
commit
|
commitdiff
|
tree
2016-05-08
Erik Lindahl
Fix Luza
r
/Chand
e
r l
i
t
erature referenc
e
in g_h
b
ond
commit
|
commitdiff
|
tree
2016-05-05
Erik Lin
d
a
hl
F
i
x SIMD detection on AMD AVX CPU
s
w/o fma (
m
a
s
ter)
commit
|
commitdiff
|
tree
2016-05-05
Erik
Lin
d
a
h
l
A
vo
i
d
al
l
ocating
heap memory for tabulated dist
r
ib
u
t
i
on
commit
|
commitdiff
|
tree
2016-04-04
Erik Lin
d
a
h
l
F
ix hwl
o
c n
a
rrowing warning on
32-bit architectu
r
es
commit
|
commitdiff
|
tree
2016-04-04
E
rik Lindahl
Fix comp
i
le
error for IBM VMX on ppc
6
4
commit
|
commitdiff
|
tree
2016-04-04
Erik Lindahl
Fix SIMD detec
t
ion on
new
A
M
D
A
VX CPUs w/o fma
commit
|
commitdiff
|
tree
2016-04-03
Erik Lindahl
Fix un
i
t
test segfaults w
i
th gcc-6
.
0
commit
|
commitdiff
|
tree
2016-04-03
Erik Lindahl
Fix
incor
r
ect
return type for sc
a
lar version of sim
d
.
.
.
commit
|
commitdiff
|
tree
2016-03-09
Erik Lindahl
Rando
m
eng
i
n
es & dist
r
ibutions as proper C++1
1
cl
a
sses
commit
|
commitdiff
|
tree
2016-03-09
Erik Lindahl
Support for portable hardware locality (hwloc)
commit
|
commitdiff
|
tree
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