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Updated OpenCLTODOList.txt
2016-06-22
Ber
k
H
ess
Updated Op
e
nC
L
TO
D
OList
.
tx
t
commit
|
commitdiff
|
tree
2016-06-22
Mark Abraham
Fix confi
g
uration-time cpu
i
nfo
c
ode
commit
|
commitdiff
|
tree
2016-06-22
David van der
S
p
oel
Removed
spurious r_ij
i
n force for Mors
e
pote
n
tial
.
.
.
commit
|
commitdiff
|
tree
2016-06-22
Mark Abraham
Me
r
g
e branch rele
a
se-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-06-22
Berk
Hess
A
dd nbnxn
p
air-list r
e
ba
l
an
c
ing
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Re
m
ove OpenMP overhe
a
d a
t
high
p
ara
l
le
l
iza
t
ion
commit
|
commitdiff
|
tree
2016-06-22
Berk He
s
s
Cor
r
ect G
P
U pa
i
r
estimate
f
o
r list s
p
li
t
t
i
n
g
commit
|
commitdiff
|
tree
2016-06-22
Mark Abraham
Adjust and d
o
c
u
ment C
+
+11 compil
e
r tests
commit
|
commitdiff
|
tree
2016-06-20
Mark
A
b
raham
Up
d
ate pre-sub
m
i
t ma
t
rix contents
commit
|
commitdiff
|
tree
2016-06-19
Berk Hess
Remove warnings on checkpoint mismatch
commit
|
commitdiff
|
tree
2016-06-19
Mark Abraham
I
m
prove docs for linking stdlibc
+
+ needed b
y
ic
c
commit
|
commitdiff
|
tree
2016-06-17
Berk
H
ess
Remove std::thread::
h
ard
w
are_concurrency()
commit
|
commitdiff
|
tree
2016-06-17
Vedr
a
n Miletić
R
e
port the filename and the line numb
e
r on failure
commit
|
commitdiff
|
tree
2016-06-17
Mark Abraham
Merge branch release-5-1 into release-2
0
1
6
commit
|
commitdiff
|
tree
2016-06-17
Mark Abraham
Fix mu
l
ti-sim + DD + simple distance
r
estr
a
ints
commit
|
commitdiff
|
tree
2016-06-13
Berk H
e
ss
Handle constraint errors with
E
M
commit
|
commitdiff
|
tree
2016-06-10
M
a
r
k
Abra
h
a
m
Find python for docs bu
i
ld quietly
commit
|
commitdiff
|
tree
2016-06-08
Erik
L
indahl
Dis
a
b
le stati
c
libc
u
dart on OS X
commit
|
commitdiff
|
tree
2016-06-07
Mark Abraham
Re-ad
d
suppo
r
t for li
n
k
i
ng against external Tin
y
XM
L
-
2
commit
|
commitdiff
|
tree
2016-06-07
Mark Abraha
m
Up
d
ates to d
o
cument
a
tion
commit
|
commitdiff
|
tree
2016-06-07
Berk Hess
Fix dat
a
race in hwinfo with thread-
M
P
I
commit
|
commitdiff
|
tree
2016-06-02
Mar
k
A
b
raham
Fix
c
om
p
a
t
i
bil
i
ty with
olde
r
CMake
commit
|
commitdiff
|
tree
2016-06-02
Mark A
b
ra
h
am
Make more
C
Make variables
a
d
vanced
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraham
Igno
r
e stderr
w
h
e
n det
e
cting
SI
M
D and buil
d
i
n
f
o
commit
|
commitdiff
|
tree
2016-05-31
Mark Ab
r
aham
Fix refer
e
nce to vmdio
.
c to be vmdio
.
c
pp
commit
|
commitdiff
|
tree
2016-05-31
Mark Abraham
S
econ
d
20
1
6 beta release
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Repo
s
ition nbnxn
filler particles
commit
|
commitdiff
|
tree
2016-05-31
Berk
H
e
s
s
A
v
oid numerical overflow with overlapping atoms
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Add
check for f
i
nite energies
commit
|
commitdiff
|
tree
2016-05-28
Rolan
d
S
chu
l
z
F
ix b
u
ild with
c
lang 3
.
1+3
.
2
commit
|
commitdiff
|
tree
2016-05-27
Mark Abraham
F
i
x reading of bonded tables
commit
|
commitdiff
|
tree
2016-05-26
Mark Abraham
New q
u
ot
e
commit
|
commitdiff
|
tree
2016-05-21
Erik L
i
ndahl
D
i
sable aut
o
ma
t
ed
FFTW3 buil
d
s
on Win
d
o
ws
commit
|
commitdiff
|
tree
2016-05-17
Rola
n
d Schu
l
z
Add reference to TopoTools 1
.
6
commit
|
commitdiff
|
tree
2016-05-17
Teemu Mu
r
tola
Fix some threa
d
affinity cases
commit
|
commitdiff
|
tree
2016-05-13
Rola
n
d
S
c
h
u
lz
Don't use abort for fatal error
s
commit
|
commitdiff
|
tree
2016-05-12
M
ar
k
Abraham
Merg
e
branc
h
release-5-1 into
r
e
l
ease-2016
commit
|
commitdiff
|
tree
2016-05-12
M
ark Abraham
GROM
A
CS 2016 beta1
r
e
l
e
ase
commit
|
commitdiff
|
tree
2016-05-12
V
e
dran M
i
letić
Re
m
ove stati
c
function
q
u
alifier in OpenCL kerne
l
u
t
ils
commit
|
commitdiff
|
tree
2016-05-10
T
e
e
mu Mur
t
ola
Addit
i
onal Jenkins documentation
commit
|
commitdiff
|
tree
2016-05-10
Mark Abraham
Bump cl
a
n
g
static ana
l
yzer
t
o ver
s
ion
3
.
8
commit
|
commitdiff
|
tree
2016-05-10
M
a
rk
Ab
r
aham
M
i
nor up
d
ate to sphinx depend
e
n
c
y
commit
|
commitdiff
|
tree
2016-05-10
Teemu Murtola
In
c
lude rele
n
g do
c
u
m
entat
i
on to d
e
veloper g
u
ide
commit
|
commitdiff
|
tree
2016-05-10
Erik
L
i
nd
a
hl
Fix pre
c
i
sion
l
o
ss in tabulated normal distribu
t
ion
commit
|
commitdiff
|
tree
2016-05-10
Mark Abraham
Fac
i
lit
a
te li
n
king w
i
th libcxx
commit
|
commitdiff
|
tree
2016-05-10
Eri
k
Lindahl
Flush
strea
m
s when not writing n
e
wlin
e
character
commit
|
commitdiff
|
tree
2016-05-10
Berk H
e
ss
Op
t
imi
z
ed the vsite th
r
eading
commit
|
commitdiff
|
tree
2016-05-10
R
o
l
a
nd Schulz
Add
OpenMP for functions li
m
iti
n
g
sca
l
in
g
commit
|
commitdiff
|
tree
2016-05-08
Ma
r
k Abraham
F
i
x
e
s for
clang
3
.
7 on PowerP
C
commit
|
commitdiff
|
tree
2016-05-08
Jam
e
s W
.
Barnett
Correct and c
l
arify
ou
t
put unit
s
for fluct
_
props
commit
|
commitdiff
|
tree
2016-05-08
Erik L
i
n
d
ahl
Fix Luzar/Chander lit
e
rat
u
re reference in g_
h
bon
d
commit
|
commitdiff
|
tree
2016-05-08
David van der Spoel
Modify lmfit li
b
r
a
ry to avoid clashe
s
with other versions
.
commit
|
commitdiff
|
tree
2016-04-28
Teemu Murtola
U
se HardwareTopology to set nthreads_
h
w_avail
commit
|
commitdiff
|
tree
2016-04-28
Teem
u
M
u
rtola
Remove gmx_hw_info_t::ncore
commit
|
commitdiff
|
tree
2016-04-28
Szil
á
rd Páll
Wo
r
karound for
g
cc false positive wa
r
ning
commit
|
commitdiff
|
tree
2016-04-27
Teemu Mu
r
tola
Improve re
l
ease work
f
low testing
commit
|
commitdiff
|
tree
2016-04-27
Teemu Murtola
Disable multiple ranks for non-MP
I
unit
tests
commit
|
commitdiff
|
tree
2016-04-27
Mark A
b
raham
Merge b
r
anch release-
5
-1
commit
|
commitdiff
|
tree
2016-04-27
Szilárd Pá
l
l
F
ix multiple MPI
rank
s
per node with OpenC
L
commit
|
commitdiff
|
tree
2016-04-27
T
eemu Murtola
Fix
issue
s
with failing thread af
f
inity setting
commit
|
commitdiff
|
tree
2016-04-19
Roland
Schulz
Fix numericall
y
un
s
table sele
c
tion test
commit
|
commitdiff
|
tree
2016-04-19
Szilárd Páll
Move
out CUDA profiler tri
g
g
ers from
NBNX
N
commit
|
commitdiff
|
tree
2016-04-19
Berk
Hess
Allow r
c
oul
o
mb>rvdw with PME
commit
|
commitdiff
|
tree
2016-04-19
Mar
k
Abraham
R
eplace
l
ibxml2 with tinyxml2 for use in tes
t
code
commit
|
commitdiff
|
tree
2016-04-19
R
o
l
and
S
chulz
Tune nstlist
i
n
crease for KNL
commit
|
commitdiff
|
tree
2016-04-19
Mark Abraha
m
Fix
p
arse_
d
ig
i
ts_from_string
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Broadcast pull
exte
r
nal
po
t
en
t
ia
l
provider s
t
ri
n
g
commit
|
commitdiff
|
tree
2016-04-19
Mark Abraham
Fix mdp label generation
commit
|
commitdiff
|
tree
2016-04-19
Berk Hes
s
Fix gmx hbond grou
p
overlap check
commit
|
commitdiff
|
tree
2016-04-14
Mark Ab
r
a
h
a
m
Merg
e
b
ranc
h
release-5-1
commit
|
commitdiff
|
tree
2016-04-14
C
arsten Kutzner
Corrected value of electric conversion factor f i
n
.
.
.
commit
|
commitdiff
|
tree
2016-04-06
Roland Sch
u
lz
AVX512 transposeScatte
r
Incr/DecrU
with load/store
commit
|
commitdiff
|
tree
2016-04-04
Erik Linda
h
l
Fix co
m
pile error for IB
M
VMX on ppc64
commit
|
commitdiff
|
tree
2016-04-04
E
rik Lindahl
Fix
SIMD detection
o
n new AMD AVX C
P
Us w/o fma
commit
|
commitdiff
|
tree
2016-04-03
Eri
k
Lin
d
ahl
Fix u
n
it te
s
t segfaul
t
s
with gcc-6
.
0
commit
|
commitdiff
|
tree
2016-04-03
Erik Lind
a
hl
Fix incorrect return
t
ype for sc
a
lar ver
s
ion of
s
imd
.
.
.
commit
|
commitdiff
|
tree
2016-04-03
Sem
e
n Yesylevs
k
yy
A
dded
references
t
o ProtSqu
e
e
z
e and g_membed to t
h
e
.
.
.
commit
|
commitdiff
|
tree
2016-04-02
Roland
S
c
hulz
Fix
c
oolqu
o
t
e
s
commit
|
commitdiff
|
tree
2016-04-01
Mark Ab
r
aham
Revert to treating -1 as
"g
e
n
e
rate a seed" in
.
mdp
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
Add
o
ption for external pull po
t
ential
commit
|
commitdiff
|
tree
2016-03-31
J
a
me
s
W
.
Barnett
Revert b
e
hav
i
or f
o
r h
a
ndli
n
g
S
E
TTLE er
r
ors
commit
|
commitdiff
|
tree
2016-03-31
Szilárd Páll
refactor CU
D
A textu
r
e-
b
ase
d
table
initialization
commit
|
commitdiff
|
tree
2016-03-31
Szilard Pall
avoid CPU oversubscrip
t
io
n
with GPUs
commit
|
commitdiff
|
tree
2016-03-30
Sz
i
lárd Páll
LJ combination
r
ule ker
n
els for
O
penCL
commit
|
commitdiff
|
tree
2016-03-30
Szilárd Páll
Re-en
a
ble i
-
atom type local mem prefetch
in
OpenCL
commit
|
commitdiff
|
tree
2016-03-30
Be
r
k Hes
s
Correct mdrun tMPI (non-)parallel error message
commit
|
commitdiff
|
tree
2016-03-30
Teemu M
u
rto
l
a
Make
i
ncludesorter
.
py
w
or
k
with Doxy
g
e
n
1
.
8
.
10+
commit
|
commitdiff
|
tree
2016-03-30
Szilárd
Páll
De
s
cribe AMD APPSDK 3
.
0 issues in t
h
e
g
u
ide
commit
|
commitdiff
|
tree
2016-03-30
Teemu Murtola
Fix error reporting
f
or docum
e
ntation build
commit
|
commitdiff
|
tree
2016-03-30
M
a
rk Abraham
Clean
u
p
v
s
ite code
commit
|
commitdiff
|
tree
2016-03-22
Carst
e
n Kutzner
Clean-up c
o
de
for
swapcoords
.
commit
|
commitdiff
|
tree
2016-03-22
B
e
rk He
s
s
LJ co
m
b
i
nati
o
n rule
kern
e
ls fo
r
CUDA
commit
|
commitdiff
|
tree
2016-03-19
Mark Abraham
Add more cons
t
correc
t
n
ess
commit
|
commitdiff
|
tree
2016-03-19
M
a
rk
Abrah
a
m
I
mpro
v
e
d
some mdrun inte
g
ration
tests
commit
|
commitdiff
|
tree
2016-03-18
Mark Abraham
Wa
r
n about
OpenMPI
1
.
8
.
6
commit
|
commitdiff
|
tree
2016-03-18
Berk Hess
Fi
x
non-norma
l
iz
a
tion o
f
FFT autocorr
commit
|
commitdiff
|
tree
2016-03-18
Mark
A
bra
h
am
Fix typo in Fourier dihedr
a
l
equati
o
n
commit
|
commitdiff
|
tree
2016-03-18
V
i
veca Lindahl
Ad
d
ed pull coo
r
dinate geometry
angl
e
.
commit
|
commitdiff
|
tree
2016-03-18
Davi
d
v
an der Spoel
Fi
x
e
d di
v
ision b
y
z
e
r
o
in polarize
.
commit
|
commitdiff
|
tree
2016-03-18
Nicholas Bree
n
Various minor spelli
n
g fixes - mes
s
ages
a
nd code
co
m
ments
.
.
.
commit
|
commitdiff
|
tree
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