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Simplify CMAP loop
2017-12-14
Roland Schulz
Sim
p
lify CMAP lo
o
p
commit
|
commitdiff
|
tree
2017-12-14
E
rik Lind
a
hl
Wo
r
k around A
V
X-512 issues in gcc-5
.
4 and 7
.
1
commit
|
commitdiff
|
tree
2017-12-12
Ber
k
Hess
Che
c
k
for large ener
g
y at first s
t
e
p
commit
|
commitdiff
|
tree
2017-12-12
Berk He
s
s
A
v
oi
d
yelli
n
g
ab
o
ut thre
a
d pinni
n
g twice
commit
|
commitdiff
|
tree
2017-12-11
M
ark
A
braham
Leave NVML use off by defau
l
t
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Che
c
k
f
or GPU
d
etection support before d
e
te
c
ting
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Avoid signed
-
overfl
o
w warning with gcc 7
commit
|
commitdiff
|
tree
2017-12-11
Mark Ab
r
aham
Remove SI
M
D shi
f
t operators
commit
|
commitdiff
|
tree
2017-12-10
Be
r
k Hess
Re
m
o
v
e SI
M
D wa
r
ning for A
M
D Zen
commit
|
commitdiff
|
tree
2017-12-10
Berk Hess
T
o
ne down note abou
t
not
p
i
nning threads
commit
|
commitdiff
|
tree
2017-12-10
Szilárd Pá
l
l
Disable default-on NVML suppo
r
t in CMake
commit
|
commitdiff
|
tree
2017-12-07
Roland Schulz
Fix C++11
l
ibrary ch
e
ck's thre
a
d dependency
commit
|
commitdiff
|
tree
2017-12-03
Berk
H
es
s
Clea
r
vs
i
te
v
elocities f
o
r
s
imple
i
ntegra
t
ors
commit
|
commitdiff
|
tree
2017-12-03
Mark Abraham
F
ix
f
f
t5d pinning
commit
|
commitdiff
|
tree
2017-12-02
Berk
H
ess
Av
o
id assert
i
o
n
failure in AWH
commit
|
commitdiff
|
tree
2017-11-29
Berk Hess
Ch
a
n
g
e th
e
GPU
SMT cut-off to quadrati
c
commit
|
commitdiff
|
tree
2017-11-27
Alek
s
e
i
Iup
i
nov
Do
not fo
r
ce s
e
pa
r
ate PME rank to recompute reciprocal
.
.
.
commit
|
commitdiff
|
tree
2017-11-27
Er
i
k
Linda
h
l
Test more AVX-51
2
F instruc
t
ions before enabling
s
upport
commit
|
commitdiff
|
tree
2017-11-24
Eri
k
Lindahl
Detect
A
V
X
-512
FMA
un
i
ts to choo
s
e best SIMD
commit
|
commitdiff
|
tree
2017-11-24
Berk Hess
L
i
mit SMT with PME on GPU
commit
|
commitdiff
|
tree
2017-11-20
Vivec
a
Lindahl
Add reading
and
w
riting
t
o AWH m
o
du
l
e
commit
|
commitdiff
|
tree
2017-11-20
Mark Abraham
Fix nightly
ma
t
r
i
x
config
commit
|
commitdiff
|
tree
2017-11-19
Berk Hess
Add SIMD for AWH
commit
|
commitdiff
|
tree
2017-11-18
Magnus Lundbor
g
Added Magnus Lund
b
org as c
o
ntributo
r
in the man
u
al
.
commit
|
commitdiff
|
tree
2017-11-18
Al
e
k
sei Iu
p
inov
Asynch
r
onous CUDA transf
e
rs
are asserted to always
.
.
.
commit
|
commitdiff
|
tree
2017-11-10
Roland Schulz
R
e
vert "Use -m
a
vx2 -mfma inst
e
ad of -march
w
ith AVX
2
"
commit
|
commitdiff
|
tree
2017-11-08
Roland Schulz
Fi
x
scalar
blend
commit
|
commitdiff
|
tree
2017-11-08
Magnus Lund
b
or
g
Update to TNG v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-09-09
Berk H
e
s
s
Avoid
inf in SIMD
double sqrt()
commit
|
commitdiff
|
tree
2017-07-19
M
ar
k
Abraham
I
m
prove
CMa
k
e implem
e
ntation for GMX_
S
IMD
commit
|
commitdiff
|
tree
2017-06-29
Teemu Murtola
G
e
neralize IForcePro
v
ider
commit
|
commitdiff
|
tree
2017-06-15
Szi
l
árd
P
áll
A
llow dis
a
bling the explicit use of CUDA textures
commit
|
commitdiff
|
tree
2017-06-14
Mark Abra
h
a
m
Simplify
reporti
n
g from init_gpu
commit
|
commitdiff
|
tree
2017-06-13
Erik Lind
a
hl
M
o
re qu
o
tes
commit
|
commitdiff
|
tree
2017-06-07
Vedran
M
iletić
Docu
m
e
n
t
f
l
oati
n
g-poi
n
t a
r
ithmet
i
c
commit
|
commitdiff
|
tree
2017-05-29
Szilá
r
d Pá
l
l
Quotes are cool, t
y
po-free
ones are even "co
o
ler"
commit
|
commitdiff
|
tree
2017-05-27
Mar
k
Abraham
Quote
s
from Gottingen workshop
commit
|
commitdiff
|
tree
2017-05-14
B
e
rk
Hess
Fix
b
ugs in double
S
imd4
i
mpl
e
mentations
commit
|
commitdiff
|
tree
2017-03-19
Erik
L
indahl
Use Ope
n
MP up to 16
t
h
rea
d
s with AMD R
y
zen
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
1
28-bit AVX2 SIMD fo
r
A
MD Ry
z
en
commit
|
commitdiff
|
tree
2017-03-19
Mark Abraham
Fix string handling
f
or gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Er
i
k Lindahl
Fix gcc
c
o
m
piles
o
f AVX-512
SIMD
commit
|
commitdiff
|
tree
2017-02-14
Mark Abr
a
ham
Fi
x
handling of previous v
i
ria
l
s
commit
|
commitdiff
|
tree
2017-02-10
R
o
lan
d
Schulz
R
emove duplicate
AVX512 gather
def
i
nitions
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Remove ES
T
_DISTR from sta
t
e
.
h
commit
|
commitdiff
|
tree
2017-02-09
Mark Ab
r
aham
Enhanc
e
warni
n
p
commit
|
commitdiff
|
tree
2017-02-08
Roland Schulz
AVX512: Use d
o
uble-
s
ize
d
gather fo
r
pairs of floats
commit
|
commitdiff
|
tree
2017-02-07
M
a
rk Abraham
Intr
o
duc
e
d
system preparation s
e
ction to u
s
er guide
commit
|
commitdiff
|
tree
2017-02-03
David
v
a
n der Spoel
Fixes
SEGV i
n
gmx or
d
er
.
commit
|
commitdiff
|
tree
2017-01-11
Roland S
c
hu
l
z
Tidy: moder
n
i
z
e-us
e
-null
p
tr
commit
|
commitdiff
|
tree
2016-11-03
Roland
Schulz
S
u
press ICC 16 on
Windows false pos
t
ives
commit
|
commitdiff
|
tree
2016-10-30
Teemu Murtola
Support
n
o
r
malizing values
in
Key
V
alueTree
commit
|
commitdiff
|
tree
2016-10-30
Roland Schulz
Replace q
s
o
r
t/bsearch wit
h
s
td::sort/low
e
r_b
o
un
d
commit
|
commitdiff
|
tree
2016-10-11
Mark Abra
h
a
m
Update for FFTW
3
.
3
.
5
commit
|
commitdiff
|
tree
2016-09-26
D
avid van der
S
p
o
e
l
Fixes issue
w
ith Release build
in
c
or
r
elatio
n
functions
.
commit
|
commitdiff
|
tree
2016-09-18
Roland
Schulz
F
i
x math-test false positive
commit
|
commitdiff
|
tree
2016-09-18
Roland
S
chulz
Better optimized
IC
C
releas
e
flags
commit
|
commitdiff
|
tree
2016-09-12
Mark Abraham
P
r
eliminary clean up of NVML code
commit
|
commitdiff
|
tree
2016-09-12
Berk He
s
s
Add const to thread-MPI functions
commit
|
commitdiff
|
tree
2016-09-12
Vedran
Miletić
Document wallcycle co
u
nters
a
nd
s
ubcounters
commit
|
commitdiff
|
tree
2016-09-12
Teemu
Murtola
F
i
x va
r
ious m
e
mory lea
k
s
commit
|
commitdiff
|
tree
2016-07-31
Ja
m
es Graham
Avoid blank line in writing index
f
ile
commit
|
commitdiff
|
tree
2016-07-30
Roland Schulz
Update GCC version for reference
b
uild
commit
|
commitdiff
|
tree
2016-07-30
V
e
d
r
an M
i
letić
Doc
u
ment
g
m
x
_cgsort_t and
gmx_
d
omdec_sort_t structs
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Up
d
at
e
a
f
finity checkin
g
for Intel c
o
mpiler
commit
|
commitdiff
|
tree
2016-07-08
Szilárd Pá
l
l
Add
P
DF metadata to the manual
commit
|
commitdiff
|
tree
2016-07-07
Erik L
i
ndahl
Reduc
e
hwloc & cpuid t
e
st
r
equireme
n
ts
commit
|
commitdiff
|
tree
2016-07-07
T
eemu Murtola
Chang
e
handling for missing re
l
eng docs
commit
|
commitdiff
|
tree
2016-07-07
Szil
á
rd Pál
l
Add u
s
er gui
d
e info on
C
UDA a
p
pl
i
c
a
ti
o
n c
l
o
cks
commit
|
commitdiff
|
tree
2016-07-07
Mark A
b
raham
Fix build
i
f
libcu
d
a is fo
u
n
d but
n
v
cc is not
commit
|
commitdiff
|
tree
2016-06-07
Semen Yesylevskyy
A
d
d
ed
manual section abou
t
e
m
be
d
ding proteins to membran
e
s
.
commit
|
commitdiff
|
tree
2016-06-05
Szilárd Páll
Add support fo
r
CUDA CC 6
.
0/6
.
1
commit
|
commitdiff
|
tree
2016-06-03
B
erk Hess
Handle p
a
rtially frozen and
c
o
nstrained atoms
commit
|
commitdiff
|
tree
2016-06-02
Szilár
d
Páll
Add env
.
var
.
to
e
nable OpenCL caching
commit
|
commitdiff
|
tree
2016-06-02
Szil
á
r
d
Páll
Fix Open
C
L
binary cache file name
g
enera
t
io
n
commit
|
commitdiff
|
tree
2016-06-02
Roland Schul
z
Fi
x
ICC 16u3
bu
i
ld
commit
|
commitdiff
|
tree
2016-06-02
Patrick Welche
En
s
ure IMD include dependencies work
commit
|
commitdiff
|
tree
2016-05-29
Ma
r
k
A
braham
Sim
p
lified and updated OpenCL co
m
pi
l
ation
commit
|
commitdiff
|
tree
2016-05-08
Berk Hess
U
p
date
m
d
r
un
t
ermination info
commit
|
commitdiff
|
tree
2016-04-03
Berk Hess
Correct nrdf f
o
r 1D
/
2D systems
commit
|
commitdiff
|
tree
2015-09-30
Roland Schu
l
z
R
equi
r
e C++1
1
commit
|
commitdiff
|
tree
2015-08-13
Mark Ab
r
ah
a
m
Re-e
n
ab
l
e multi-GPU suppor
t
in
O
p
e
nC
L
for
t
h
read MP
I
commit
|
commitdiff
|
tree
2015-07-05
Berk H
e
ss
Fix DD DL
B
state issue
commit
|
commitdiff
|
tree