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Detect AVX-512 FMA units to choose best SIMD
2017-11-24
Erik Lindahl
D
e
tect
AVX-512 FMA units to cho
o
s
e best
SIMD
commit
|
commitdiff
|
tree
2017-11-24
Berk Hess
Li
m
it
S
M
T
with PME
o
n GPU
commit
|
commitdiff
|
tree
2017-11-20
Vivec
a
Lindahl
Add
r
eading and wr
i
ti
n
g to
AWH mod
u
le
commit
|
commitdiff
|
tree
2017-11-20
M
ark Abraham
Fix nig
h
tl
y
matrix con
f
ig
commit
|
commitdiff
|
tree
2017-11-19
Berk
H
ess
Add SIMD for AWH
commit
|
commitdiff
|
tree
2017-11-18
Magnus
Lundborg
Added Ma
g
nus Lun
d
borg as con
t
ribu
t
o
r
in t
h
e m
a
nual
.
commit
|
commitdiff
|
tree
2017-11-18
Aleks
e
i Iupinov
Asynchrono
u
s C
U
DA transfer
s
a
r
e
a
s
s
e
r
ted to al
w
ays
.
.
.
commit
|
commitdiff
|
tree
2017-11-10
Roland Schulz
Revert "Use -mav
x
2 -mfm
a
inste
a
d
o
f -ma
r
c
h with
AV
X
2"
commit
|
commitdiff
|
tree
2017-11-08
Roland S
c
hu
l
z
Fix scalar b
l
end
commit
|
commitdiff
|
tree
2017-11-08
Magn
u
s Lundbor
g
Update to TNG v
1
.
8
.
1
commit
|
commitdiff
|
tree
2017-09-09
Berk H
e
ss
A
void
inf in SIMD dou
b
l
e s
q
r
t
()
commit
|
commitdiff
|
tree
2017-07-19
Mark Abraham
I
m
pr
o
ve
C
Make implement
a
tion for
G
MX_
S
IMD
commit
|
commitdiff
|
tree
2017-06-29
T
e
e
m
u Murt
o
l
a
Generalize IForceProvider
commit
|
commitdiff
|
tree
2017-06-15
Szilárd
Pá
l
l
All
o
w dis
a
bling the
e
xplicit
use
o
f CUD
A
tex
t
ures
commit
|
commitdiff
|
tree
2017-06-14
Mar
k
Abraham
Simplify r
e
p
orting from init
_
gpu
commit
|
commitdiff
|
tree
2017-06-13
Er
i
k Lindahl
M
ore quo
t
es
commit
|
commitdiff
|
tree
2017-06-07
Vedran Miletić
Doc
u
ment
floating-p
o
int ari
t
h
metic
commit
|
commitdiff
|
tree
2017-05-29
Szilárd Páll
Qu
o
tes are cool, typo-free ones
a
r
e e
v
e
n
"
c
o
oler"
commit
|
commitdiff
|
tree
2017-05-27
Mark Abraham
Quotes
from
Gottingen w
o
rkshop
commit
|
commitdiff
|
tree
2017-05-14
Be
r
k
H
e
s
s
Fix
b
ugs in doubl
e
Simd4 impl
e
ment
a
tions
commit
|
commitdiff
|
tree
2017-03-19
Erik Linda
h
l
Use Open
M
P up
t
o 16
thr
e
ad
s
with AMD Ryzen
commit
|
commitdiff
|
tree
2017-03-19
Er
i
k Lindahl
128-bit AVX2 SI
M
D for AMD R
y
zen
commit
|
commitdiff
|
tree
2017-03-19
Mark Abraha
m
Fix string ha
n
d
lin
g
for gcc 7
commit
|
commitdiff
|
tree
2017-03-14
E
rik Lindahl
Fix gcc compiles
of AVX-51
2
SIM
D
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraha
m
F
ix handling of previous vi
r
ials
commit
|
commitdiff
|
tree
2017-02-10
Rolan
d
Schulz
R
em
o
ve duplicate A
V
X512
g
ather definit
i
ons
commit
|
commitdiff
|
tree
2017-02-09
E
r
ik Lin
d
ahl
W
ork around false
x
lc-1
3
.
1
.
5 bug i
n
SIMD test
commit
|
commitdiff
|
tree
2017-02-09
Mark Abra
h
a
m
Remo
v
e ES
T
_DISTR from state
.
h
commit
|
commitdiff
|
tree
2017-02-09
M
a
rk Abraha
m
Enhance warninp
commit
|
commitdiff
|
tree
2017-02-08
Roland
Schu
l
z
AVX5
1
2: Use
d
ouble-sized gather f
o
r
p
airs of
floats
commit
|
commitdiff
|
tree
2017-02-07
M
a
rk Abraham
Introduced
s
ystem
p
repar
a
tion sec
t
i
on to user
g
u
i
de
commit
|
commitdiff
|
tree
2017-02-03
David van
d
er Spoel
F
ixes SEGV in g
m
x order
.
commit
|
commitdiff
|
tree
2017-01-11
R
oland Schulz
Tidy: modernize-use-nullptr
commit
|
commitdiff
|
tree
2016-11-03
Roland Schulz
Supress
I
C
C 1
6
on Windows fa
l
se
postives
commit
|
commitdiff
|
tree
2016-10-30
Teemu Mu
r
tola
S
u
pport no
r
m
al
i
zing values in
KeyValu
e
T
r
ee
commit
|
commitdiff
|
tree
2016-10-30
Rola
n
d Schu
l
z
Replace qsort/
b
s
earch with
s
td::
s
ort/lower_bound
commit
|
commitdiff
|
tree
2016-10-11
Mark Abraham
Update for FFTW 3
.
3
.
5
commit
|
commitdiff
|
tree
2016-09-26
D
a
v
i
d
van
d
er
S
po
e
l
Fixes issue wi
t
h Relea
s
e bu
i
ld in
c
o
r
relati
o
n funct
i
ons
.
commit
|
commitdiff
|
tree
2016-09-18
Roland
Schulz
Fix math-tes
t
f
a
lse
positive
commit
|
commitdiff
|
tree
2016-09-18
Roland Schulz
B
e
t
ter optim
i
z
ed ICC release
f
lags
commit
|
commitdiff
|
tree
2016-09-12
M
ark Abr
a
ham
Pr
e
liminary clean up
o
f NVML code
commit
|
commitdiff
|
tree
2016-09-12
Berk Hess
Add const t
o
thr
e
ad-MPI functions
commit
|
commitdiff
|
tree
2016-09-12
Vedr
a
n
M
il
e
t
i
ć
Document wallcyc
l
e c
o
u
nter
s
and subcounters
commit
|
commitdiff
|
tree
2016-09-12
Teemu
M
urtola
Fix various memory le
a
ks
commit
|
commitdiff
|
tree
2016-07-31
James Gra
h
am
Avoid
b
lank line
in writing i
n
dex file
commit
|
commitdiff
|
tree
2016-07-30
Rola
n
d Schu
l
z
Updat
e
GCC ver
s
ion for
r
eference build
commit
|
commitdiff
|
tree
2016-07-30
Vedr
a
n Mil
e
tić
Do
c
ume
n
t gmx_cgsort_t and gmx_domdec_sort_t str
u
cts
commit
|
commitdiff
|
tree
2016-07-09
Erik Lindahl
P
reve
n
t fragile use cases of checkpoint appen
d
ing
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Update aff
i
nit
y
checking for
Intel compiler
commit
|
commitdiff
|
tree
2016-07-08
Eri
k
Lindahl
W
or
k
aro
u
nd compile
r
issue with
random te
s
t
commit
|
commitdiff
|
tree
2016-07-08
Szil
á
rd Páll
Add PDF metad
a
ta to
the m
a
nual
commit
|
commitdiff
|
tree
2016-07-07
Erik Lin
d
ahl
Re
d
uce
hwlo
c
&
cpui
d
test requir
e
ment
s
commit
|
commitdiff
|
tree
2016-07-07
Teemu
M
urt
o
la
Change handling for missing releng docs
commit
|
commitdiff
|
tree
2016-07-07
Szilá
r
d Páll
Add user gu
i
d
e
in
f
o on C
U
DA applicatio
n
clocks
commit
|
commitdiff
|
tree
2016-07-07
Mark Abrah
a
m
Fix
b
ui
l
d if li
b
cuda
i
s found but nvcc is not
commit
|
commitdiff
|
tree
2016-06-07
S
emen Yes
y
levs
k
yy
Added
m
anual section about e
m
bedding proteins to membranes
.
commit
|
commitdiff
|
tree
2016-06-05
S
z
i
lárd Pá
l
l
Add s
u
pport
for CUDA CC 6
.
0/6
.
1
commit
|
commitdiff
|
tree
2016-06-03
Berk Hess
Handle
p
artially fr
o
zen and constr
a
ined atoms
commit
|
commitdiff
|
tree
2016-06-02
Szi
l
árd Pál
l
Add env
.
var
.
to enable OpenCL cac
h
ing
commit
|
commitdiff
|
tree
2016-06-02
S
z
ilár
d
Páll
Fix
OpenCL binary cache fi
l
e n
a
me generation
commit
|
commitdiff
|
tree
2016-06-02
Rol
a
nd
S
c
hul
z
Fix ICC 16u3 buil
d
commit
|
commitdiff
|
tree
2016-06-02
P
atrick We
l
ch
e
E
n
sure IMD incl
u
de depe
n
dencies wo
r
k
commit
|
commitdiff
|
tree
2016-05-29
Ma
r
k Abrah
a
m
Simplified and updated OpenCL compilation
commit
|
commitdiff
|
tree
2016-05-23
Berk Hess
Fix bug in v-rescale therm
o
stat
&
re
p
l
i
ca
e
xchang
e
commit
|
commitdiff
|
tree
2016-05-10
Erik Lin
d
ahl
Fi
x
e
d la
r
ge file issue on 32-bit platforms
commit
|
commitdiff
|
tree
2016-05-08
Ber
k
Hess
Update
m
dru
n
termina
t
i
on in
f
o
commit
|
commitdiff
|
tree
2016-04-03
Be
r
k H
e
ss
C
o
r
r
e
c
t
nrdf for 1D
/
2D
s
ys
t
ems
commit
|
commitdiff
|
tree
2015-12-24
E
r
i
k Lin
d
a
hl
Extended SIMD, implemen
t
ation
for IBM Po
w
er7/8 VSX
commit
|
commitdiff
|
tree
2015-12-21
Erik Lindahl
Extende
d
S
I
MD,
imple
m
entation for BlueGene/Q
commit
|
commitdiff
|
tree
2015-12-21
Erik Lindahl
Ext
e
n
ded SIMD im
p
l
eme
n
tation
for 256-bi
t
AVX and AV
X
2
commit
|
commitdiff
|
tree
2015-12-16
E
r
ik Lindah
l
N
e
xt-generat
i
on SIMD mo
d
ul
e
, refe
r
ence implementation
commit
|
commitdiff
|
tree
2015-10-30
Erik Lindahl
Break dep
e
n
d
enc
e
o
f
group kernels on simd
m
odule
commit
|
commitdiff
|
tree
2015-09-30
Rol
a
nd Schulz
Require
C
++11
commit
|
commitdiff
|
tree
2015-08-13
Mark Abraha
m
R
e-enabl
e
m
ult
i
-GP
U
s
u
pport in OpenCL for thre
a
d MPI
commit
|
commitdiff
|
tree
2015-08-05
E
r
ik Lindahl
F
ix P
G
I compile
r
f
l
ag
commit
|
commitdiff
|
tree
2015-07-27
Erik Lin
d
ahl
Moved additio
n
al gmx
l
ib sources to C
+
+
commit
|
commitdiff
|
tree
2015-07-26
Mark Abraham
C
onvert some mdrun
u
t
ility code to
C
++
commit
|
commitdiff
|
tree
2015-07-26
Erik Lindahl
Mer
g
e bra
n
c
h
rel
e
ase-5-1
commit
|
commitdiff
|
tree
2015-07-07
Erik Linda
h
l
Move Q
M
MM source
to C++
commit
|
commitdiff
|
tree
2015-07-05
Berk
H
ess
Fix DD DLB state issue
commit
|
commitdiff
|
tree
2015-06-27
Erik Lindahl
F
ix si
n
gle-p
r
ec
.
softco
r
e
issue in 4
.
6 branch
commit
|
commitdiff
|
tree
2015-02-20
Er
i
k Lindahl
Famous quote from
C
ollee
n
McCullough
commit
|
commitdiff
|
tree
2015-02-20
Erik L
i
nda
h
l
Add
e
d two pop-
c
ulture qu
o
tes from
A
n
dy Warhol
.
commit
|
commitdiff
|
tree
2014-09-20
Erik
Lindahl
Fi
x
Re
l
WithD
e
bInfo
n
ame bugs, and use ful
l
o
p
ti
m
i
z
a
tion
.
commit
|
commitdiff
|
tree
2014-09-02
Erik
L
indahl
Fixed string
v
ar expansion
i
n CMake
d
ue
to CMP0053
commit
|
commitdiff
|
tree
2014-08-10
E
r
ik
Lindahl
Make in
t
ernal BLAS/L
A
PACK mes
s
a
g
es less noisy
commit
|
commitdiff
|
tree
2014-07-28
R
oland Sc
h
ulz
Add unit te
s
t for rando
m
/Threefry
commit
|
commitdiff
|
tree
2014-07-27
Erik Lindahl
F
ix selection of xtc groups
n
o
t
s
t
arti
n
g at in
d
ex 0
commit
|
commitdiff
|
tree
2014-07-11
E
r
ik Lindah
l
M
ake AVX2
check
m
ore robust
commit
|
commitdiff
|
tree
2014-06-24
E
rik
Lin
d
ahl
Fixed
r
e
c
ent bug wit
h
disp
.
cor
r
.
and
vdwtype=shi
f
t
commit
|
commitdiff
|
tree
2014-06-23
Erik Lindahl
Enable terminus-speci
f
ic atom tra
n
slation
commit
|
commitdiff
|
tree
2014-06-22
E
rik Lin
d
a
hl
Make log file
option listing similar to m
d
p
n
ames
commit
|
commitdiff
|
tree
2014-06-21
Erik Lin
d
ahl
M
a
k
e
s
ure masses are copied
from
t
ermini databas
e
s
commit
|
commitdiff
|
tree
2014-03-31
T
e
emu Murto
l
a
Move some math head
e
rs away from le
g
acyheaders/
commit
|
commitdiff
|
tree
2014-03-16
Erik Li
n
dahl
Use a constant instead of
s
izeof(int)
for S
S
E2 imme
d
iate
.
.
.
commit
|
commitdiff
|
tree
2014-02-01
Erik L
i
ndahl
U
s
e
pseudo-
r
andom in
s
tead of random streams to intialize
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Rola
n
d Sch
u
lz
R
e
move unnecessary ICC
flags
affec
t
ing perf
o
rmance
commit
|
commitdiff
|
tree
2013-01-10
Eri
k
Lindahl
Fixes
S
SE/AVX compilation
und
e
r Win
d
ows
commit
|
commitdiff
|
tree
2013-01-09
E
r
i
k
Lindahl
Added work-around for
g
cc bug in AVX intrinsincs formal
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
Erik Lindah
l
Fixed
GMXRC so w
e
are not polluting s
t
andard
shell
.
.
.
commit
|
commitdiff
|
tree
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