repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Updated physical constants to CODATA 2018
2019-11-13
Er
i
k Lindahl
Updated physical c
o
nstants to CO
D
ATA 2018
commit
|
commitdiff
|
tree
2019-11-06
Erik Lind
a
hl
Wo
r
k aroun
d
broke
n
Ap
p
l
e compilers
i
n
M
ac OS
1
0
.
15
commit
|
commitdiff
|
tree
2019-09-13
Erik Lindahl
Add rounding
correction to unsafe
s
imd exp t
e
s
ts
too
commit
|
commitdiff
|
tree
2019-09-13
Erik
L
indahl
Fix
c
lan
g
tidy w
a
rn
i
ngs in SIMD
code
commit
|
commitdiff
|
tree
2019-09-12
Erik
Lindahl
Adjust t
e
s
t range an
d
f
i
x singleaccuracy tes
t
s
commit
|
commitdiff
|
tree
2019-09-12
Erik Lindahl
Added S
I
MD
c
brt and invcbrt functi
o
n
s
commit
|
commitdiff
|
tree
2019-09-12
Erik
L
indahl
A
dde
d
SIMD log2 and po
w
math func
t
i
o
ns
commit
|
commitdiff
|
tree
2019-09-12
Erik Lindahl
Upda
t
e SIM
D
mat
h
t
e
s
t
s and improve accur
a
c
y
commit
|
commitdiff
|
tree
2019-09-03
Erik Lindahl
Fix CPU detection
and
S
IMD on moder
n
Ma
c
/cmake c
o
mbos
commit
|
commitdiff
|
tree
2019-08-30
Erik
L
indahl
F
ix CP
U
de
t
ection and S
I
MD on
m
oder
n
Mac
/
cmake combos
commit
|
commitdiff
|
tree
2019-08-29
Er
i
k
Lindahl
Som
e
quo
t
es
I
bumpe
d
into
l
ast wee
k
commit
|
commitdiff
|
tree
2019-08-23
E
rik
Lindahl
De
f
aul
t
to AVX2
_
256 SIMD fo
r
Zen2
commit
|
commitdiff
|
tree
2019-08-20
Erik Lindahl
A
voi
d
using GM
X
_S
I
MD macr
o
s to detect
_
m
m
_
pause()
commit
|
commitdiff
|
tree
2019-06-09
Erik Lindahl
More quotes
commit
|
commitdiff
|
tree
2019-05-16
Erik Lindahl
Added more quotes
commit
|
commitdiff
|
tree
2018-08-14
Eri
k
Lindahl
Fix SIMD anyTru
e
b
ug, and
a
dd better unit test
commit
|
commitdiff
|
tree
2018-06-06
E
r
i
k
Lindahl
Use
d
efault CMake path varia
b
l
es
commit
|
commitdiff
|
tree
2018-06-06
Eri
k
Lindahl
Bump GMX
_
BUIL
D
_O
W
N_FFTW to 3
.
3
.
8 to avoid b
u
g
s
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
Improve pd
b
2gmx for nonstandard
r
esidue types
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
Clarif
i
ed gmx rmsf do
c
umentati
o
n
commit
|
commitdiff
|
tree
2018-01-05
Eri
k
L
indahl
Test that
nvcc/host compiler combo works
commit
|
commitdiff
|
tree
2018-01-05
Erik Lindahl
Make
T
NG wr
i
ting wo
r
k with multipl
e
identi
c
al steps
commit
|
commitdiff
|
tree
2018-01-05
Erik Lindahl
A
dd AVX_51
2
and KNC symbols to FFTW SIMD test
commit
|
commitdiff
|
tree
2018-01-04
E
r
ik Lindahl
Imp
r
ov
e
frame time/step handling
in trjconv
commit
|
commitdiff
|
tree
2018-01-04
Er
i
k
L
i
ndahl
I
mple
m
ent
c
hanges
f
or CMa
k
e policy 0068
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Fix
t
rjconv for tdump<frame timest
e
p
commit
|
commitdiff
|
tree
2018-01-03
Er
i
k Lindahl
Fix index
e
r
ro
r
in gmx chi
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Fi
x
comple
x
ity for
l
arge
e
x
clusion or
d
ers
commit
|
commitdiff
|
tree
2018-01-03
E
r
ik
L
indah
l
Don't a
l
l
ow multipl
e
energy group
s
f
o
r GPU runs
commit
|
commitdiff
|
tree
2018-01-03
E
r
ik Lind
a
h
l
Remove duplications
i
n GMXLIB search pa
t
hs
commit
|
commitdiff
|
tree
2018-01-03
E
r
i
k Lin
d
ahl
Avoid FTZ triggering simd tes
t
failures
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Document required position rest
r
aint
f
i
l
es
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
A
l
low em
p
ty lines in hdb files
commit
|
commitdiff
|
tree
2018-01-02
E
r
i
k Lindahl
Fix OpenCL
com
p
i
l
es on Mac OS
commit
|
commitdiff
|
tree
2018-01-02
Erik
Lindah
l
Improve manual from com
m
e
n
t
s by Gang Liu
commit
|
commitdiff
|
tree
2018-01-02
E
r
ik
Lindahl
M
ake it explicit
that time
u
nits apply to begin/en
d
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
Erik Lind
a
h
l
D
o
n't
r
e
quire
m
at
c
h
ing names
b
etween rt
p
and tdb files
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Don'
t
write ref
e
rence p
u
ll group 0 to log
commit
|
commitdiff
|
tree
2018-01-01
Erik Lin
d
ahl
Fix gmx density for non
-
mass calculations
commit
|
commitdiff
|
tree
2018-01-01
Erik Lindahl
Clarif
y
XTC error message
commit
|
commitdiff
|
tree
2017-12-26
E
r
ik
L
i
n
d
ahl
Fix builds on ARM & cl
a
rify (ARM) GPU support
commit
|
commitdiff
|
tree
2017-12-19
Erik Li
n
d
a
hl
Use reduced d
e
fault
t
o
l
e
r
ances for tpx
comparison
commit
|
commitdiff
|
tree
2017-12-14
Erik
Lindahl
Work around
AVX-5
1
2
i
ssues in gcc-5
.
4 and 7
.
1
commit
|
commitdiff
|
tree
2017-12-14
Erik Lin
d
ahl
Fix P
B
C e
r
ror in gmx_spati
a
l
commit
|
commitdiff
|
tree
2017-12-12
Erik
L
indahl
Docu
m
ented
power
s
p
ectrum to
gmx velacc
commit
|
commitdiff
|
tree
2017-12-12
Erik
L
indah
l
Require TPR file for gm
x
c
l
u
ste
r
commit
|
commitdiff
|
tree
2017-12-12
Erik
Lind
a
hl
Disallow asc
i
i
fo
r
mats for gm
x
trjcat
commit
|
commitdiff
|
tree
2017-12-11
Erik Lin
d
ahl
R
e
move duplicated lines from
O
PLS ffbonded
.
i
tp
commit
|
commitdiff
|
tree
2017-12-11
Erik Lindah
l
Don't wa
r
n abo
u
t NVML clo
c
k
s
t
h
at are a
t
max
commit
|
commitdiff
|
tree
2017-12-10
Erik Lindahl
Revert "Disable default
-
o
n
NVML s
u
p
p
ort in CMake"
commit
|
commitdiff
|
tree
2017-12-07
Erik Lindahl
Added c
o
ol quote
f
rom
V
ivec
a
's d
e
fense
commit
|
commitdiff
|
tree
2017-12-04
Erik
L
indahl
Fix
compil
a
tion issues
for
A
VX-512
commit
|
commitdiff
|
tree
2017-11-28
E
r
ik
Lindahl
Fix AVX-512
S
I
MD t
e
st
f
o
r
C
commit
|
commitdiff
|
tree
2017-11-28
Erik Lindahl
Improve status me
s
s
ages fo
r
SI
M
D
c
hecks
commit
|
commitdiff
|
tree
2017-11-27
Erik Lindahl
Test more AVX-5
1
2
F
instruct
i
ons before e
n
ablin
g
support
commit
|
commitdiff
|
tree
2017-11-24
Erik Li
n
dahl
Dete
c
t AV
X
-512 FMA un
i
ts to choos
e
best SIMD
commit
|
commitdiff
|
tree
2017-11-21
E
ri
k
Li
n
dahl
Separa
t
e SIMD flag d
e
t
e
c
tion
f
rom management
commit
|
commitdiff
|
tree
2017-11-12
E
r
ik L
i
ndahl
Only issue FFT war
n
ing
messag
e
s on changes
commit
|
commitdiff
|
tree
2017-09-12
E
r
ik Lindahl
Improve accur
a
cy of SIM
D
exp for
s
ma
l
l args
commit
|
commitdiff
|
tree
2017-09-04
Eri
k
Lindah
l
More
SIMD math argum
e
nt chec
k
ing, add
e
d
u
nsafe o
p
ti
o
ns
commit
|
commitdiff
|
tree
2017-08-28
Erik Lindah
l
Impro
v
e
d
SIMD test data to us
e
al
l
bits
commit
|
commitdiff
|
tree
2017-06-26
Erik Lindah
l
Fix
A
R
M
N
EON simd debug
b
uilds
commit
|
commitdiff
|
tree
2017-06-13
Er
i
k
L
indahl
Mo
r
e
q
uotes
commit
|
commitdiff
|
tree
2017-05-23
Erik Lindahl
Upd
a
te
d
coo
l
qu
o
te
s
commit
|
commitdiff
|
tree
2017-04-17
Erik Li
n
dah
l
Fixe
d
AVX
-
512F com
p
iler fla
g
s
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
Use OpenMP up to 16 thr
e
ads
w
i
th
AMD
R
yzen
commit
|
commitdiff
|
tree
2017-03-19
Erik L
i
n
d
ahl
1
28-bit AVX2 SIMD for
AM
D
Ryzen
commit
|
commitdiff
|
tree
2017-03-14
Erik Lindahl
Fix gcc compiles
o
f AV
X
-512 SI
M
D
commit
|
commitdiff
|
tree
2017-02-09
Erik Lindahl
Work around
f
a
l
s
e xlc
-
13
.
1
.
5 bug in SIMD
t
est
commit
|
commitdiff
|
tree
2016-10-17
Erik Lindahl
New
c
lasses for spline interpolatio
n
tables
commit
|
commitdiff
|
tree
2016-09-07
Erik Lindahl
Bump old
e
st cmake, compi
l
er and CUDA
v
e
rsion
s
req
u
ire
d
commit
|
commitdiff
|
tree
2016-08-05
Erik Lin
d
ahl
Fix prop
e
r
relative tolerance checking in te
s
tutils
commit
|
commitdiff
|
tree
2016-07-11
Erik Lindahl
F
i
x
membed with partial
revert of 29
9
43f
commit
|
commitdiff
|
tree
2016-07-09
E
r
ik Lin
d
a
h
l
Hardware detection clean-up and pr
e
/post
-
processing
commit
|
commitdiff
|
tree
2016-07-09
Eri
k
L
in
d
ahl
Pre
v
ent fragile u
s
e cases
o
f chec
k
point ap
p
ending
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Update a
f
finity checking for Int
e
l
co
m
p
i
l
e
r
commit
|
commitdiff
|
tree
2016-07-08
Erik
Lindahl
Add dete
c
tion for ARMv7
c
ycle c
o
unter su
p
port
commit
|
commitdiff
|
tree
2016-07-08
Erik
L
indahl
Work around
c
ompi
l
er issue w
i
th random test
commit
|
commitdiff
|
tree
2016-07-07
Er
i
k
L
in
d
a
h
l
Reduce hwloc
&
cpuid
t
est requirements
commit
|
commitdiff
|
tree
2016-06-08
Erik Lindahl
Disa
b
le
static l
i
bcudart on OS
X
commit
|
commitdiff
|
tree
2016-06-04
Erik Lindahl
Check number of items read in mdp
stat
e
m
ents
commit
|
commitdiff
|
tree
2016-05-27
Erik
L
i
ndahl
Detect t
h
e usage
o
f
h
wt
o
p X
M
L c
a
chi
n
g
commit
|
commitdiff
|
tree
2016-05-21
Erik L
i
ndahl
D
i
sa
b
le automated FFTW3
b
u
i
lds on
Wi
n
dow
s
commit
|
commitdiff
|
tree
2016-05-10
Erik Li
n
d
a
hl
F
i
x
ed large
file issue o
n
32-bit
pl
a
tf
o
r
m
s
commit
|
commitdiff
|
tree
2016-05-10
E
rik
L
indah
l
Fix preci
s
i
o
n
loss in
tabulated
normal dist
r
i
b
ution
commit
|
commitdiff
|
tree
2016-05-10
Erik
L
i
ndahl
Flush str
e
a
ms when n
o
t wr
i
t
i
ng new
l
ine character
commit
|
commitdiff
|
tree
2016-05-09
Erik Lindahl
I
mproved description for GPU
/
CPU ti
m
e ratio
commit
|
commitdiff
|
tree
2016-05-08
Erik Lindahl
Fix Luzar/
C
h
a
n
der literature
r
eference in g_hbond
commit
|
commitdiff
|
tree
2016-05-05
Erik Lin
d
ah
l
Fix SIMD
detec
t
ion on AMD AVX CPUs w/o f
m
a
(master)
commit
|
commitdiff
|
tree
2016-05-05
E
rik Lindahl
Avoid allocating heap memory for
tab
u
lated dist
r
ibution
commit
|
commitdiff
|
tree
2016-04-04
Erik
Lindahl
Fix
hwloc
na
r
rowing warn
i
ng on
32
-
bit ar
c
hite
c
tures
commit
|
commitdiff
|
tree
2016-04-04
Eri
k
Lindahl
Fix com
p
ile error
for
IBM V
M
X
on ppc64
commit
|
commitdiff
|
tree
2016-04-04
Erik Lin
d
ahl
Fix SIMD detection on ne
w
AM
D
AVX CPUs w/o fma
commit
|
commitdiff
|
tree
2016-04-03
Erik Lindahl
Fix unit test segfaults w
i
th gcc-6
.
0
commit
|
commitdiff
|
tree
2016-04-03
Erik Lindahl
Fix incorrect retu
r
n
type for scalar version of
s
im
d
.
.
.
commit
|
commitdiff
|
tree
2016-03-09
Er
i
k Lindahl
Random engines & distribut
i
ons as
proper C++11
c
lasses
commit
|
commitdiff
|
tree
2016-03-09
Eri
k
Lindah
l
S
u
p
port for portable hardware locality (hw
l
oc)
commit
|
commitdiff
|
tree
2016-03-04
E
rik Lindah
l
Fix
l
ength of
SIMD4 boolea
n
v
ecto
r
i
n
ref
e
rence
b
uild
commit
|
commitdiff
|
tree
2016-02-12
Erik Li
n
dahl
Extended SIMD, impleme
n
tatio
n
for AV
X
-512F/ER
commit
|
commitdiff
|
tree
2016-02-10
E
rik L
i
ndahl
Scalar
f
unctions mimicking
t
he SIMD inte
r
face
commit
|
commitdiff
|
tree
next