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Fix CPU detection and SIMD on modern Mac/cmake combos
2019-09-03
Eri
k
Lindahl
Fi
x
CPU d
e
tection and SIMD on mode
r
n
M
a
c/cmake combos
commit
|
commitdiff
|
tree
2018-12-31
Szi
l
árd Páll
Add CUDA CC
7
.
5 (Turing) suppo
r
t with
nv
c
c
commit
|
commitdiff
|
tree
2018-12-27
Paul
Bauer
Document O
p
enCL
timer issue
.
commit
|
commitdiff
|
tree
2018-10-31
Paul Bauer
Add e
q
uation numbers in refer
e
nce m
a
n
u
al
commit
|
commitdiff
|
tree
2018-09-30
Bernhard M
.
Wiedemann
Do no
t
gather CPU, user and host i
n
fo about
the
b
uild
.
.
.
commit
|
commitdiff
|
tree
2018-08-06
Kevin Boyd
F
ix g
m
x sol
v
ate topology updating
commit
|
commitdiff
|
tree
2018-08-04
Kevin Boyd
Support
h
w
l
o
c
2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-30
Szilá
r
d Páll
Improve th
e
robustn
e
ss of
t
he n
v
cc CMake check
commit
|
commitdiff
|
tree
2018-07-30
Szil
á
rd Páll
Fix nvcc host compiler che
c
k triggerin
g
commit
|
commitdiff
|
tree
2018-06-07
Paul Bauer
Change u
s
e
o
f t_inpfil
e
to std:
:
v
e
ctor
commit
|
commitdiff
|
tree
2018-06-07
Pau
l
Bauer
Rem
o
ve macros in
i
nput file
reading
commit
|
commitdiff
|
tree
2018-06-06
Kevi
n
Boy
d
Added to
PME on
G
PU i
n
f
o
r
m
ation in mdrun perfor
m
a
n
ce
commit
|
commitdiff
|
tree
2018-06-06
Viveca Linda
h
l
Make sure tha
t
the
v
alue
of
a
wh-
n
s
a
mples-up
d
ate
i
s
.
.
.
commit
|
commitdiff
|
tree
2018-06-06
E
rik L
i
ndahl
Us
e
default CMake path var
i
ables
commit
|
commitdiff
|
tree
2018-06-06
Paul B
a
uer
F
ix PQR file output
commit
|
commitdiff
|
tree
2018-06-06
Erik Lindah
l
Bump GMX_BUIL
D
_OWN_FFTW
t
o 3
.
3
.
8 to avoid bu
g
s
commit
|
commitdiff
|
tree
2018-06-05
M
a
rk Abraham
Fixed enemat
whe
n
.
edr had no
matching
e
nergy groups
commit
|
commitdiff
|
tree
2018-06-05
Mar
k
Abraham
Improved docs for gmx
mindist -pi
commit
|
commitdiff
|
tree
2018-03-12
Mark Abraham
T
e
st gcc-6 and cu
d
a-9
.
0
commit
|
commitdiff
|
tree
2018-01-05
Erik Lin
d
ahl
T
est
th
a
t
nvcc/host com
p
iler combo works
commit
|
commitdiff
|
tree
2018-01-05
Erik Lindahl
M
a
ke TNG writing work with multi
p
le identica
l
st
e
ps
commit
|
commitdiff
|
tree
2018-01-05
Eri
k
Lindahl
A
d
d
AV
X
_512 an
d
KNC symbo
l
s to
FFT
W
SIMD test
commit
|
commitdiff
|
tree
2018-01-05
Mark Abr
a
ham
Remove FindCU
D
A
from so
u
r
ce tarball
commit
|
commitdiff
|
tree
2018-01-03
Mark A
b
raham
Add cool
q
uote
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Fix complexity for large ex
c
l
u
s
i
on orders
commit
|
commitdiff
|
tree
2018-01-03
Ma
r
k Abraham
Fix dupli
c
ate warning
commit
|
commitdiff
|
tree
2018-01-03
E
r
ik Lindahl
D
on
'
t allow mu
l
t
iple energy grou
p
s for GPU
r
uns
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Al
l
ow em
p
ty lines
i
n hdb
f
iles
commit
|
commitdiff
|
tree
2018-01-02
Ma
r
k
A
brah
a
m
Fix membed
b
y callin
g
the proper mtop final
i
zation
.
.
.
commit
|
commitdiff
|
tree
2017-12-29
Mark Abraham
Separate c
a
nDetectGpus and findGpus futh
e
r, and fix
.
.
.
commit
|
commitdiff
|
tree
2017-12-28
R
o
land Schulz
Re
p
l
ace GMX_A
L
IGNED
w
i
t
h alignas an
d
SIMD ali
g
nment
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Car
s
ten
K
u
tzner
Destruct
M
DModules
/
force provid
e
rs
p
rio
r
t
o
ca
l
ling
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Aleksei Iupinov
Remove potentially
wron
g
"per user request" note from
.
.
.
commit
|
commitdiff
|
tree
2017-12-15
R
oland Schulz
Remove incorrect/mis
l
eading OpenMP message
commit
|
commitdiff
|
tree
2017-12-15
Rola
n
d Schulz
Revert
"
Use table Ewal
d
fo
r
Skyla
k
e"
commit
|
commitdiff
|
tree
2017-12-15
Mark Abraham
Make
O
penC
L
implementation o
f
g
p
u
_ut
i
ls tests conform
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraham
A
void conf
u
sing
m
e
s
sage at end
of non-dyn
a
mic
a
l runs
commit
|
commitdiff
|
tree
2017-12-14
Mark Ab
r
aham
Fi
x
return values of frame-rea
d
ing fun
c
tions
commit
|
commitdiff
|
tree
2017-12-14
Mar
k
A
b
rah
a
m
Make AVX-512 CMak
e
detction
w
ork
commit
|
commitdiff
|
tree
2017-12-14
P
a
ul Baue
r
Remove PBC
bef
o
re generati
n
g TPR
w
ith group sche
m
e
commit
|
commitdiff
|
tree
2017-12-14
R
oland
S
chulz
Simpli
f
y CMAP
l
oo
p
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindahl
Work arou
n
d A
V
X-
5
12 issues in gcc-5
.
4 and 7
.
1
commit
|
commitdiff
|
tree
2017-12-12
Berk
H
e
s
s
Check
for la
r
g
e
e
n
e
r
gy at first ste
p
commit
|
commitdiff
|
tree
2017-12-12
Berk Hess
Avoid ye
l
ling about
thre
a
d pin
n
ing twice
commit
|
commitdiff
|
tree
2017-12-11
M
a
rk Abraham
Leave NVML use off by
d
ef
a
ult
commit
|
commitdiff
|
tree
2017-12-11
Ma
r
k
Abrah
a
m
Check
f
or G
P
U detection support before
d
etectin
g
commit
|
commitdiff
|
tree
2017-12-11
M
ark Abraham
Av
o
id signed
-
overflow war
n
ing with gcc 7
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraha
m
R
e
move S
I
MD shift
o
perators
commit
|
commitdiff
|
tree
2017-12-10
B
e
rk Hess
Re
m
ove
SIMD w
a
rn
i
ng for A
M
D Zen
commit
|
commitdiff
|
tree
2017-12-10
B
e
r
k Hess
Tone d
o
wn note about
n
ot pinnin
g
t
hreads
commit
|
commitdiff
|
tree
2017-12-10
Szi
l
árd
P
áll
Disable defau
l
t-on NVML su
p
p
ort in CMa
k
e
commit
|
commitdiff
|
tree
2017-12-07
Rola
n
d Sc
h
u
lz
Fix
C++11 library
check's
th
r
ead dependency
commit
|
commitdiff
|
tree
2017-12-03
Berk
H
ess
Clea
r
vs
i
te veloci
t
ies for
simple int
e
g
rator
s
commit
|
commitdiff
|
tree
2017-12-03
Mark Abr
a
ham
Fix fft5d pinning
commit
|
commitdiff
|
tree
2017-12-02
Berk He
s
s
Avoid asser
t
ion f
a
ilu
r
e
in AWH
commit
|
commitdiff
|
tree
2017-11-29
Berk
H
e
s
s
C
hang
e
t
he G
P
U SM
T
cu
t
-off to quad
r
atic
commit
|
commitdiff
|
tree
2017-11-27
A
l
eksei
Iupinov
D
o not force sepa
r
ate PME
r
a
nk to recompute
reciprocal
.
.
.
commit
|
commitdiff
|
tree
2017-11-27
Erik Lindahl
Test m
o
re
A
VX-512F i
n
struction
s
before en
a
bling suppor
t
commit
|
commitdiff
|
tree
2017-11-24
Eri
k
L
i
ndahl
Det
e
c
t
AVX-512 FMA un
i
t
s to choos
e
best SIMD
commit
|
commitdiff
|
tree
2017-11-24
Berk Hess
L
i
mit SMT with PME on GP
U
commit
|
commitdiff
|
tree
2017-11-20
Vi
v
eca Linda
h
l
A
d
d readi
n
g
a
nd writ
i
ng to AWH m
o
d
u
le
commit
|
commitdiff
|
tree
2017-11-20
Mark Ab
r
aham
Fix nightly ma
t
rix config
commit
|
commitdiff
|
tree
2017-11-19
Berk Hess
Ad
d
SIMD for AWH
commit
|
commitdiff
|
tree
2017-11-18
Magnus L
u
ndborg
Added
M
a
g
n
us Lundborg as contributor in
the
m
anual
.
commit
|
commitdiff
|
tree
2017-11-18
Alekse
i
Iupinov
Asynchr
o
nou
s
CUDA transfers
are asse
r
ted to a
l
w
ays
.
.
.
commit
|
commitdiff
|
tree
2017-11-10
Roland S
c
hulz
R
evert "Use -mavx
2
-mfma inst
e
a
d
of -marc
h
with AVX2"
commit
|
commitdiff
|
tree
2017-11-08
Roland Sc
h
ulz
Fix scalar bl
e
nd
commit
|
commitdiff
|
tree
2017-11-08
Magnus Lundborg
Up
d
ate
t
o TNG v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-09-09
Berk Hess
A
void inf in SIMD dou
b
l
e
sqrt(
)
commit
|
commitdiff
|
tree
2017-07-19
Mark Ab
r
aham
Impr
o
ve CMake
impl
e
m
en
t
ation for GMX_SIMD
commit
|
commitdiff
|
tree
2017-06-29
T
eemu M
u
rtola
Gen
e
ralize IForceP
r
ovider
commit
|
commitdiff
|
tree
2017-06-15
S
zilárd Páll
Allow
disa
b
l
i
ng the explicit use
of CUDA
t
extures
commit
|
commitdiff
|
tree
2017-06-14
Ma
r
k Abraham
S
implify report
i
ng
from init_gpu
commit
|
commitdiff
|
tree
2017-06-13
Erik Lindahl
Mor
e
quotes
commit
|
commitdiff
|
tree
2017-06-07
Vedra
n
M
i
l
e
tić
Document floating-poi
n
t ari
t
hmeti
c
commit
|
commitdiff
|
tree
2017-05-29
S
zilárd Páll
Quotes
a
r
e
co
o
l, typo-
f
r
ee ones are e
v
en "
c
ooler"
commit
|
commitdiff
|
tree
2017-05-27
Ma
r
k
A
braham
Q
u
otes from
G
o
ttinge
n
w
o
rkshop
commit
|
commitdiff
|
tree
2017-05-14
B
e
r
k
Hess
F
ix bugs in double S
i
md4
impleme
n
tations
commit
|
commitdiff
|
tree
2017-03-19
Erik
Linda
h
l
U
s
e
Ope
n
M
P
up to 16 t
h
reads with
AMD Ryzen
commit
|
commitdiff
|
tree
2017-03-19
Erik Li
n
dahl
128-bit AVX2 SIMD for A
M
D
R
yzen
commit
|
commitdiff
|
tree
2017-03-19
Ma
r
k Abraham
Fix string handl
i
ng
f
or gcc
7
commit
|
commitdiff
|
tree
2017-03-14
E
r
ik Lindahl
F
i
x
gcc compiles
of
A
VX-512 SIMD
commit
|
commitdiff
|
tree
2017-02-14
Mark A
b
ra
h
am
Fix handling of previous virials
commit
|
commitdiff
|
tree
2017-02-10
Roland Schu
l
z
Remove dupli
c
a
t
e
A
VX51
2
gather defin
i
ti
o
ns
commit
|
commitdiff
|
tree
2017-02-09
Mark
Abraham
Remove EST_DI
S
TR from
s
ta
t
e
.
h
commit
|
commitdiff
|
tree
2017-02-09
Ma
r
k
A
braham
Enhance
warninp
commit
|
commitdiff
|
tree
2017-02-08
Roland Schulz
AVX5
1
2: Use double-
s
ized gather
f
or pairs of floats
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Introduced system preparation section to user
g
uid
e
commit
|
commitdiff
|
tree
2017-02-03
Davi
d
van der
Spoel
Fixes SEG
V
in gmx order
.
commit
|
commitdiff
|
tree
2017-01-11
Roland Sc
h
ulz
Tidy: m
o
dernize-use-
n
ullptr
commit
|
commitdiff
|
tree
2016-11-03
Roland Schulz
Supress
I
CC 16 on W
i
ndow
s
fal
s
e postives
commit
|
commitdiff
|
tree
2016-10-30
Teemu Murtola
Support normal
i
zing values in K
e
y
V
al
u
eTree
commit
|
commitdiff
|
tree
2016-10-30
Rola
n
d Sc
h
ulz
Replace qsort/bsearc
h
with std::sort/lower_bound
commit
|
commitdiff
|
tree
2016-10-11
M
ark Abraham
U
pdate for FFTW 3
.
3
.
5
commit
|
commitdiff
|
tree
2016-09-26
David v
a
n der Spo
e
l
Fixes issue with Release build in correlation functions
.
commit
|
commitdiff
|
tree
2016-09-18
Rolan
d
Schulz
Fix m
a
th-
t
est
f
alse posi
t
ive
commit
|
commitdiff
|
tree
2016-09-18
Rol
a
nd Schulz
Better optimize
d
I
C
C release fl
a
gs
commit
|
commitdiff
|
tree
2016-09-12
Mark Abraham
Preliminary cl
e
an
up of N
V
ML code
commit
|
commitdiff
|
tree
2016-09-12
Berk Hess
Add const to
t
hread-MPI functi
o
n
s
commit
|
commitdiff
|
tree
2016-09-12
Vedran Miletić
D
ocum
e
nt wallcycle
counters
and subc
o
un
t
er
s
commit
|
commitdiff
|
tree
next