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Add reading and writing to AWH module
2017-11-20
Viveca Lindah
l
Add r
e
ading and writi
n
g to
A
WH module
commit
|
commitdiff
|
tree
2017-11-20
Mark Abraham
Fix n
i
ghtly matrix
conf
i
g
commit
|
commitdiff
|
tree
2017-11-19
B
erk Hess
Add SIMD
f
or AWH
commit
|
commitdiff
|
tree
2017-11-18
Mag
n
us
Lundborg
Added M
a
gnus L
u
ndborg as contributo
r
in the manual
.
commit
|
commitdiff
|
tree
2017-11-18
Al
e
ksei Iupinov
A
s
ynchronous
CUDA transfer
s
are asserted
to
a
lways
.
.
.
commit
|
commitdiff
|
tree
2017-11-10
Roland Schulz
Reve
r
t
"Use -ma
v
x2
-mfma
i
n
s
tead of -m
a
r
ch w
i
th AVX2"
commit
|
commitdiff
|
tree
2017-11-08
Roland
Schulz
Fix
scalar blend
commit
|
commitdiff
|
tree
2017-11-08
M
agnus Lundborg
Upda
t
e to TNG v
1
.
8
.
1
commit
|
commitdiff
|
tree
2017-09-09
B
e
rk He
s
s
A
v
o
i
d inf in
SIMD double
sqrt()
commit
|
commitdiff
|
tree
2017-07-19
Mark
Abr
a
ham
Im
p
rove CMake implementatio
n
f
o
r GMX_
S
IMD
commit
|
commitdiff
|
tree
2017-06-29
Teemu Murtola
Gener
a
liz
e
IForceProvider
commit
|
commitdiff
|
tree
2017-06-15
Szilárd Páll
All
o
w disablin
g
the explicit use of CUDA textures
commit
|
commitdiff
|
tree
2017-06-14
Mark A
b
ra
h
am
S
implify reporting from init_gpu
commit
|
commitdiff
|
tree
2017-06-13
Er
i
k Lind
a
hl
Mo
r
e quotes
commit
|
commitdiff
|
tree
2017-06-07
Vedran Miletić
Document
f
loating
-
point arithmetic
commit
|
commitdiff
|
tree
2017-05-29
Sz
i
lárd Páll
Qu
o
tes are cool, typo-free on
e
s
are even "cooler"
commit
|
commitdiff
|
tree
2017-05-27
Mark Abrah
a
m
Q
u
o
t
es fro
m
Go
t
tingen workshop
commit
|
commitdiff
|
tree
2017-05-14
Berk Hess
Fix bu
g
s in
double Simd4 implementations
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
U
s
e
OpenMP
u
p to 16 threads with AMD
R
yzen
commit
|
commitdiff
|
tree
2017-03-19
E
rik L
i
ndahl
128-
b
it AVX2 SIMD for A
M
D
Ryz
e
n
commit
|
commitdiff
|
tree
2017-03-19
Mark
Abraham
F
ix
string hand
l
ing
f
or gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Erik Lindahl
Fix gcc compiles of A
V
X-512 SIMD
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
Fix handling of previous viri
a
ls
commit
|
commitdiff
|
tree
2017-02-10
Rolan
d
Schulz
Remove duplicate AVX
5
12
gather definitions
commit
|
commitdiff
|
tree
2017-02-09
Erik Lindahl
Work around false xl
c
-13
.
1
.
5 bug
i
n SIM
D
test
commit
|
commitdiff
|
tree
2017-02-09
Ma
r
k Abraham
R
emove
EST_
D
IST
R
from st
a
te
.
h
commit
|
commitdiff
|
tree
2017-02-09
Ma
r
k
A
brah
a
m
E
n
hance warninp
commit
|
commitdiff
|
tree
2017-02-08
Rolan
d
Sch
u
l
z
AVX512:
Us
e
double-sized
gather for pa
i
rs of floats
commit
|
commitdiff
|
tree
2017-02-07
M
a
rk
Ab
r
aham
Introduced system preparation section to user gui
d
e
commit
|
commitdiff
|
tree
2017-02-03
David v
a
n
d
er Spo
e
l
Fixes S
E
GV in gmx order
.
commit
|
commitdiff
|
tree
2017-01-11
Roland Schulz
T
id
y
: modernize-use-nullptr
commit
|
commitdiff
|
tree
2016-11-03
R
o
l
a
nd Schulz
Supre
s
s ICC 16 on Windo
w
s
f
alse postives
commit
|
commitdiff
|
tree
2016-10-30
Teemu Mur
t
ol
a
Suppo
r
t normalizing
v
alue
s
in
KeyV
a
lueTr
e
e
commit
|
commitdiff
|
tree
2016-10-30
R
oland Sc
h
ulz
Repla
c
e qsort/bsear
c
h
w
i
t
h
s
td::s
o
rt/l
o
wer_boun
d
commit
|
commitdiff
|
tree
2016-10-11
Mark Abrah
a
m
Up
d
a
t
e fo
r
F
FTW 3
.
3
.
5
commit
|
commitdiff
|
tree
2016-09-26
David van der Spoel
Fixes
i
s
s
u
e with R
e
lease bui
l
d in co
r
relation
function
s
.
commit
|
commitdiff
|
tree
2016-09-18
Roland Schulz
F
i
x
m
at
h
-test false
p
o
sitive
commit
|
commitdiff
|
tree
2016-09-18
Roland
S
chulz
Better optimized
ICC release f
l
ags
commit
|
commitdiff
|
tree
2016-09-12
Mark Abraham
Prelimi
n
a
ry cl
e
an up of
NV
M
L code
commit
|
commitdiff
|
tree
2016-09-12
Berk Hess
Add cons
t
to thread-MPI
f
unctions
commit
|
commitdiff
|
tree
2016-09-12
Vedran Miletić
Docum
e
nt wall
c
y
c
l
e counters and subcounters
commit
|
commitdiff
|
tree
2016-09-12
T
eemu Murtola
Fix various
m
emory lea
k
s
commit
|
commitdiff
|
tree
2016-07-31
James Graham
A
v
oid b
l
an
k
line in wri
t
ing index
file
commit
|
commitdiff
|
tree
2016-07-30
R
o
l
and Sch
u
lz
U
p
date GCC
version f
o
r reference bu
i
l
d
commit
|
commitdiff
|
tree
2016-07-30
Ved
r
an Miletić
Document
gmx_cgsort_t and gmx_domdec_sort
_
t
stru
c
ts
commit
|
commitdiff
|
tree
2016-07-09
Erik
Lin
d
a
h
l
P
revent fragil
e
use
c
ase
s
o
f chec
k
p
oin
t
appending
commit
|
commitdiff
|
tree
2016-07-08
Erik Li
n
dahl
Update af
f
in
i
ty c
h
ec
k
ing
f
or In
t
el
c
ompiler
commit
|
commitdiff
|
tree
2016-07-08
Erik
L
ind
a
hl
Work around compiler i
s
sue with random test
commit
|
commitdiff
|
tree
2016-07-08
Szilárd Páll
Add
P
DF met
a
dat
a
to
t
he man
u
al
commit
|
commitdiff
|
tree
2016-07-07
Erik Lindahl
R
e
duce hwlo
c
&
c
puid test requiremen
t
s
commit
|
commitdiff
|
tree
2016-07-07
Teemu Murtola
Cha
n
ge handli
n
g for mi
s
sing
releng docs
commit
|
commitdiff
|
tree
2016-07-07
Szilárd Páll
Add u
s
er
guid
e
info on CUDA application
c
locks
commit
|
commitdiff
|
tree
2016-07-07
Mark Abraham
Fix
build if
l
ib
c
uda is found but nvcc is n
o
t
commit
|
commitdiff
|
tree
2016-06-07
Semen Yesylevs
k
yy
A
d
d
ed manual
s
ect
i
o
n
about embedding proteins to membrane
s
.
commit
|
commitdiff
|
tree
2016-06-05
Szilárd P
á
ll
Add s
u
ppo
r
t
for C
U
DA CC
6
.
0
/6
.
1
commit
|
commitdiff
|
tree
2016-06-03
Ber
k
He
s
s
Hand
l
e partially froz
e
n and con
s
t
rained at
o
ms
commit
|
commitdiff
|
tree
2016-06-02
Szi
l
á
r
d
Páll
Add env
.
var
.
t
o
enable
Open
C
L caching
commit
|
commitdiff
|
tree
2016-06-02
Szil
á
rd
P
áll
Fix
OpenC
L
binary cache file nam
e
gen
e
ration
commit
|
commitdiff
|
tree
2016-06-02
Roland Schulz
Fix ICC 16u3
bui
l
d
commit
|
commitdiff
|
tree
2016-06-02
Patri
c
k
Welch
e
En
s
ure IMD incl
u
de
dependen
c
i
es work
commit
|
commitdiff
|
tree
2016-05-29
Mark Abraham
Simplified
a
n
d
updated OpenC
L
co
m
pilatio
n
commit
|
commitdiff
|
tree
2016-05-23
Berk
H
ess
Fi
x
bug in
v
-rescale thermostat & replica
exchange
commit
|
commitdiff
|
tree
2016-05-10
Erik Lin
d
ahl
Fixed large file
i
ssue on 32-bit
p
lat
f
o
r
ms
commit
|
commitdiff
|
tree
2016-05-08
B
e
rk Hess
Upda
t
e mdrun term
i
natio
n
i
n
fo
commit
|
commitdiff
|
tree
2016-04-03
Berk Hess
Corr
e
c
t nrdf
f
or 1D/2D systems
commit
|
commitdiff
|
tree
2015-12-24
Erik
Lindahl
E
x
ten
d
ed
SIMD, implementat
i
on
for
IBM Power7/8 VS
X
commit
|
commitdiff
|
tree
2015-12-21
Erik Li
n
dahl
Exten
d
ed SIMD, imple
m
entation for BlueGene
/
Q
commit
|
commitdiff
|
tree
2015-12-21
Erik Lindahl
Exten
d
ed SIMD implementation for 25
6
-bit AV
X
and AVX2
commit
|
commitdiff
|
tree
2015-12-16
Erik Lindah
l
Next-generati
o
n SI
M
D mod
u
le, referenc
e
im
p
leme
n
tation
commit
|
commitdiff
|
tree
2015-10-30
Erik
Lind
a
hl
B
r
eak dep
e
ndence of group k
e
rnels
o
n
s
imd module
commit
|
commitdiff
|
tree
2015-09-30
Roland Schulz
Require
C
++11
commit
|
commitdiff
|
tree
2015-08-13
Mar
k
Abr
a
ham
Re-enabl
e
mul
t
i
-GPU
suppor
t
in Open
C
L for thread
MPI
commit
|
commitdiff
|
tree
2015-08-05
Eri
k
Lindah
l
Fix PGI compile
r
f
l
ag
commit
|
commitdiff
|
tree
2015-07-27
Er
i
k
L
i
ndahl
Moved additional gmxli
b
s
o
ur
c
e
s
to C+
+
commit
|
commitdiff
|
tree
2015-07-26
Mark Abraham
Convert
some mdrun utility code to C++
commit
|
commitdiff
|
tree
2015-07-26
Erik Lindahl
Merge branch release-5-1
commit
|
commitdiff
|
tree
2015-07-07
Erik Linda
h
l
Move
QMMM source
t
o C++
commit
|
commitdiff
|
tree
2015-07-05
B
e
rk He
s
s
Fix DD DLB state issue
commit
|
commitdiff
|
tree
2015-06-27
Erik L
i
ndahl
Fix
s
i
n
gle-pre
c
.
s
o
f
t
c
ore issue in 4
.
6
branch
commit
|
commitdiff
|
tree
2015-02-20
Erik Lindahl
Famous
q
uot
e
f
r
om
C
oll
e
e
n
McCulloug
h
commit
|
commitdiff
|
tree
2015-02-20
Erik Lin
d
ah
l
Added t
w
o pop-culture quotes from
A
ndy Warhol
.
commit
|
commitdiff
|
tree
2014-09-20
Erik
L
i
ndah
l
Fix RelWit
h
DebInfo name bugs
,
and use full o
p
timizat
i
on
.
commit
|
commitdiff
|
tree
2014-09-02
Erik
L
ind
a
hl
Fixed string var expansion in
CMake due to CMP0053
commit
|
commitdiff
|
tree
2014-08-10
Erik Lindahl
Make
i
nter
n
a
l
BLAS/LAPA
C
K messages le
s
s noisy
commit
|
commitdiff
|
tree
2014-07-28
R
oland Schulz
Add unit
t
est f
o
r r
a
ndom/Th
r
e
efry
commit
|
commitdiff
|
tree
2014-07-27
E
rik Li
n
dahl
Fix select
i
on of
xtc groups not start
i
ng
at ind
e
x 0
commit
|
commitdiff
|
tree
2014-07-11
E
rik Lindahl
Ma
k
e AVX2 check
m
o
re robus
t
commit
|
commitdiff
|
tree
2014-06-24
Er
i
k
Lin
d
a
hl
Fixed
rec
e
nt
bug with disp
.
corr
.
and vdwty
p
e
=
shift
commit
|
commitdiff
|
tree
2014-06-23
Er
i
k Lindahl
Enable terminus-speci
f
ic atom translation
commit
|
commitdiff
|
tree
2014-06-22
Erik
Lindahl
Mak
e
lo
g
file
o
ption listing
sim
i
lar to
m
dp
n
ames
commit
|
commitdiff
|
tree
2014-06-21
Erik Lin
d
a
h
l
Make sure masses
a
re cop
i
ed from termini databas
e
s
commit
|
commitdiff
|
tree
2014-03-31
Teem
u
Murtola
Move som
e
math headers away from l
e
gacy
h
eader
s
/
commit
|
commitdiff
|
tree
2014-03-16
E
rik Lindahl
U
se
a
cons
t
ant instead of siz
e
o
f(int) f
o
r SSE2 immediate
.
.
.
commit
|
commitdiff
|
tree
2014-02-01
Erik Lindahl
Use
p
s
eudo-
r
andom instead o
f
ra
n
dom
streams to intialize
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Ro
l
and Schulz
Remove unnecessary ICC flags af
f
e
cting perf
o
rmance
commit
|
commitdiff
|
tree
2013-01-10
Erik Lindahl
Fixes SSE/AVX compi
l
ation un
d
er Wi
n
d
ows
commit
|
commitdiff
|
tree
2013-01-09
E
rik
L
indahl
Added
wor
k
-aro
u
nd for g
c
c bu
g
in AVX in
t
rin
s
incs forma
l
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
E
rik L
i
ndahl
Fixed GMXRC s
o
we are not
pol
l
uting s
t
andard shel
l
.
.
.
commit
|
commitdiff
|
tree
2012-12-27
Eri
k
L
i
ndahl
Fixed er
r
or mes
s
age
for zwi
t
terion residues
commit
|
commitdiff
|
tree
2012-12-20
Erik
Lindahl
Fixed AVX256 double-precision kernels
f
or gcc
commit
|
commitdiff
|
tree
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