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Fix cmake Sphinx detection for versions >1.6.4
2018-01-09
Mark Ab
r
ah
a
m
Merge branch re
l
ea
s
e-201
6
into
r
el
e
a
se-2018
commit
|
commitdiff
|
tree
2018-01-09
Berk
Hess
Do not turn o
n
DLB at
r
e
plica exchange
commit
|
commitdiff
|
tree
2018-01-04
Ma
r
k Abraham
Merge bran
c
h
releas
e
-2018
commit
|
commitdiff
|
tree
2018-01-04
Eri
k
L
ind
a
hl
Imple
m
ent chan
g
es for C
M
a
k
e
pol
i
c
y
0
0
68
commit
|
commitdiff
|
tree
2018-01-04
Mark Abraha
m
Add
t
e
st
config of
G
PU build on s
l
av
e
withou
t
GPU
commit
|
commitdiff
|
tree
2018-01-04
Paul Bauer
Fix g
m
x msd when usi
n
g COM r
e
moval an
d
molecules
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Fix in
d
ex error in gmx chi
commit
|
commitdiff
|
tree
2018-01-03
Paul Bauer
Correct dihedral restraint section
in Manua
l
commit
|
commitdiff
|
tree
2018-01-03
Erik L
i
ndahl
Avo
i
d FTZ triggering
simd test failures
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Fix OpenCL comp
i
les
on Mac O
S
commit
|
commitdiff
|
tree
2018-01-02
E
rik
L
indahl
Imp
r
o
ve m
a
nu
a
l f
r
om comm
e
nts
by Gan
g
Liu
commit
|
commitdiff
|
tree
2018-01-02
Erik
L
i
n
dahl
M
a
ke it ex
p
licit that time
u
n
i
ts apply to b
e
gi
n
/end
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
E
rik Lindahl
Don't
require matchin
g
names be
t
ween
rtp
a
n
d
tdb files
commit
|
commitdiff
|
tree
2018-01-02
Erik
Li
n
dahl
Don't w
r
ite refe
r
ence pull group 0 to log
commit
|
commitdiff
|
tree
2017-12-30
Mark Abraham
F
irst
release ca
n
didate for version 2018
commit
|
commitdiff
|
tree
2017-12-26
E
rik
L
i
nda
h
l
Fi
x
build
s
on
AR
M
& clarify (ARM) GPU
s
upport
commit
|
commitdiff
|
tree
2017-12-22
Mark Abraham
Merge branch
release-2016
i
n
to
release-2018
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Me
r
ge branch release-5
-
1 into release-2016
commit
|
commitdiff
|
tree
2017-12-21
Mark
A
bra
h
a
m
B
ump minor
ver
s
i
o
n for
theoret
i
cal
new rel
e
ase
commit
|
commitdiff
|
tree
2017-12-21
Pasc
a
l M
e
r
z
Document
a
tion
a
nd fixes f
o
r
physica
l
valida
t
i
on
commit
|
commitdiff
|
tree
2017-12-21
Mark A
b
raham
Update d
o
uble-precision test configurati
o
ns
commit
|
commitdiff
|
tree
2017-12-21
Roland Schulz
Up
d
a
te c
h
ecks for BuildOwnFFT
commit
|
commitdiff
|
tree
2017-12-20
M
ark Abr
a
ham
Use new de
f
ault
R
ea
l
To
l
er
a
n
ce() to stabili
s
e some test
s
commit
|
commitdiff
|
tree
2017-12-20
Mark
A
braham
Merge "Merge branch release-2
0
16
i
nto r
e
l
e
ase-201
8
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Mark
A
braham
Mer
g
e
branch relea
s
e-2016 into release-20
1
8
commit
|
commitdiff
|
tree
2017-12-19
M
a
rk A
b
raham
T
h
ird
b
eta release of 2018
commit
|
commitdiff
|
tree
2017-12-19
M
a
rk
A
braham
F
i
x table te
s
ts and im
p
rove table co
n
s
t
r
u
c
tion
commit
|
commitdiff
|
tree
2017-12-19
Be
r
k Hess
Make ove
r
sub
s
cripti
o
n warning consi
s
tent
commit
|
commitdiff
|
tree
2017-12-19
Carsten K
u
tzn
e
r
Fix
e
lec
t
ric field
.
mdp docu
m
entation
commit
|
commitdiff
|
tree
2017-12-19
E
r
ik Lind
a
hl
Use
reduced def
a
ul
t
tole
r
anc
e
s for tpx
c
o
mpa
r
i
s
on
commit
|
commitdiff
|
tree
2017-12-18
Roland Schulz
Fix
c
make
err
o
r with
e
macs lock fil
e
s i
n
place
commit
|
commitdiff
|
tree
2017-12-17
Rol
a
nd Schulz
Change a
v
x_128
_
fma bu
i
ld to do
u
ble
commit
|
commitdiff
|
tree
2017-12-17
Roland S
c
hulz
S
u
pport Simd4N for SimdR
e
alWidth<
4
commit
|
commitdiff
|
tree
2017-12-14
Eri
k
Lindahl
Fix PBC
err
o
r in gmx_spatial
commit
|
commitdiff
|
tree
2017-12-14
Mark
Abraham
Merge "Merge branch
r
eleas
e
-
2
01
6
i
n
t
o
release-
2
018
.
.
.
commit
|
commitdiff
|
tree
2017-12-12
E
r
ik
L
indahl
Disallow a
s
cii formats for gmx trjcat
commit
|
commitdiff
|
tree
2017-12-12
Mark Abraham
I
m
p
rove grom
p
p miss
i
ng-
p
arameters error
m
essage
commit
|
commitdiff
|
tree
2017-12-12
Mark
Abraham
Mer
g
e branch release-20
1
6 into release-
2
0
1
8
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Second beta release of 2018
commit
|
commitdiff
|
tree
2017-12-11
Erik
L
i
ndahl
R
emove dupli
c
ated
lines from
O
PLS ffbon
d
ed
.
itp
commit
|
commitdiff
|
tree
2017-12-11
Roland Schulz
Replace intrinsic wit
h
in
l
ine a
s
m
f
or
A
VX512 unit test
commit
|
commitdiff
|
tree
2017-12-11
Eri
k
Lindahl
Don't warn about
N
VML
c
locks that
are at max
commit
|
commitdiff
|
tree
2017-12-11
Be
r
k Hes
s
Add
gromp
p
n
o
te for
PR pcouple
+
posit
i
on r
e
straints
commit
|
commitdiff
|
tree
2017-12-10
Erik
Li
n
dahl
Revert "Disable defa
u
l
t
-on NVML sup
p
o
r
t in CMake"
commit
|
commitdiff
|
tree
2017-12-07
E
r
ik Lindahl
Added coo
l
quote f
r
o
m
V
i
veca's defense
commit
|
commitdiff
|
tree
2017-12-07
Ro
l
and
S
c
h
ulz
Fix A
W
H te
s
t
accura
c
y
commit
|
commitdiff
|
tree
2017-12-07
Berk Hess
Choose faster nbnxn SIMD
ker
n
els
o
n
AMD
Z
en
commit
|
commitdiff
|
tree
2017-12-07
Roland
S
chulz
Fix exp test for
I
CC
i
n doub
l
e
commit
|
commitdiff
|
tree
2017-12-07
R
o
l
and Schulz
Fix Re
l
WithAssert wi
t
h ICC
commit
|
commitdiff
|
tree
2017-12-07
Ale
k
sei Iupinov
Relaxed
p
rec
i
si
o
n in spli
n
e
interpol
a
tion tests
commit
|
commitdiff
|
tree
2017-12-06
Szilár
d
Pá
l
l
Impl
e
ment altern
a
ting GPU wait
commit
|
commitdiff
|
tree
2017-12-05
Aleksei
I
u
pi
n
ov
D
o
not accept unsuppo
r
ted combin
a
t
i
o
n
"-pme cpu -pm
e
fft
.
.
.
commit
|
commitdiff
|
tree
2017-12-05
Roland Schulz
Fix Ar
r
a
y
Ref<SimdDInt
3
2> for SS
E
/
A
VX12
8
commit
|
commitdiff
|
tree
2017-12-05
Mark Abraham
Update testing to incl
u
de cmake 3
.
10
.
0
commit
|
commitdiff
|
tree
2017-12-05
M
ag
n
us Lundb
o
rg
SIM
D
accel
e
rated Urey-Bradl
e
y
commit
|
commitdiff
|
tree
2017-12-05
Ber
k
Hess
Fix DD exact
c
o
n
ti
n
uation bug
commit
|
commitdiff
|
tree
2017-12-04
Mark Abrah
a
m
Fi
x
f
r
ee_gpu
commit
|
commitdiff
|
tree
2017-12-04
Mark
Abraham
Merge branch rel
e
ase-2016 into release-
2
018
commit
|
commitdiff
|
tree
2017-12-04
Ber
k
He
s
s
U
p
date mdrun signal hel
p
text
commit
|
commitdiff
|
tree
2017-12-04
B
e
rk
H
ess
Only stop at n
s
tl
i
st steps
with -reprod
commit
|
commitdiff
|
tree
2017-12-04
Erik Lindahl
Fi
x
c
ompilation
issues for
AVX-
5
12
commit
|
commitdiff
|
tree
2017-11-28
Mark Abraham
GROMACS 2018 f
i
rs
t
be
t
a
r
elea
s
e
commit
|
commitdiff
|
tree
2017-11-28
B
e
rk Hess
R
efa
c
tor nbnxn exc
l
usion setting
commit
|
commitdiff
|
tree
2017-11-28
E
r
ik Lindahl
I
m
prove statu
s
messag
e
s f
o
r S
I
MD c
h
ecks
commit
|
commitdiff
|
tree
2017-11-27
Szilárd Páll
Time
FFT/gath
e
r
i
n
mixed mode
commit
|
commitdiff
|
tree
2017-11-27
Aleks
e
i I
u
pinov
Di
s
able faili
n
g separate P
M
E rank t
e
sts
commit
|
commitdiff
|
tree
2017-11-27
P
aul
Bauer
Add GPU
task info
r
mation to user-guide
commit
|
commitdiff
|
tree
2017-11-24
Aleksei Iupinov
Enable separate PME
G
PU rank
commit
|
commitdiff
|
tree
2017-11-24
Al
e
ksei
Iu
p
inov
Activate mixed
m
ode
of PME o
n
GPU
commit
|
commitdiff
|
tree
2017-11-24
Szi
l
á
r
d
P
á
l
l
Add GPU sharin
g
post-submit config
commit
|
commitdiff
|
tree
2017-11-24
Mark Abrah
a
m
Update developer guide
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraham
Ac
t
ivate PME on
G
P
Us
commit
|
commitdiff
|
tree
2017-11-24
A
l
eksei Iupinov
Remove o
u
tdated (already i
m
plemented) pi
n
ning TODO
commit
|
commitdiff
|
tree
2017-11-24
Mark Abra
h
am
A
d
d
PME integration t
e
st
commit
|
commitdiff
|
tree
2017-11-24
Mar
k
A
b
r
aham
E
xtend ta
s
k assi
g
nment code
commit
|
commitdiff
|
tree
2017-11-24
Aleksei Iupinov
M
enti
o
n gmx_insta
l
l_he
a
ders() in th
e
d
evel
o
per manual
commit
|
commitdiff
|
tree
2017-11-24
Ale
k
sei Iup
i
no
v
M
a
ke
F
F
T
rea
l
-space grid use CUDA p
i
nning for mixed
.
.
.
commit
|
commitdiff
|
tree
2017-11-24
A
l
eksei Iup
i
nov
Pin coo
r
dinates, force
s
and cha
r
ges f
o
r PME on GPU
commit
|
commitdiff
|
tree
2017-11-22
Pasc
a
l Merz
P
r
oof of
concept: Ph
y
sic
a
l
validati
o
n
suite
commit
|
commitdiff
|
tree
2017-11-21
Erik Lindahl
S
e
parate SI
M
D
flag d
e
tection from management
commit
|
commitdiff
|
tree
2017-11-21
M
a
rk
A
b
raham
S
u
pp
o
rt
pinning in
H
ostAllocator
commit
|
commitdiff
|
tree
2017-11-21
Vi
v
eca Lindahl
Add force correlation to
A
WH mo
d
ule
commit
|
commitdiff
|
tree
2017-11-21
Paul B
a
uer
First general additions to t
h
e documentation
commit
|
commitdiff
|
tree
2017-11-19
Viveca Lindahl
Add
A
WH section to
m
anual
.
commit
|
commitdiff
|
tree
2017-11-19
Viv
e
ca Lind
a
h
l
Add AWH bi
a
sing module + te
s
ts
commit
|
commitdiff
|
tree
2017-11-17
M
ark Abraham
Us
e
HostAllo
c
a
t
ionPolicy for cha
r
geA
commit
|
commitdiff
|
tree
2017-11-17
Ma
r
k
Abraham
Add checking fun
c
tion
for whether
a buff
e
r is pi
n
ne
d
commit
|
commitdiff
|
tree
2017-11-17
Mark Abra
h
a
m
Improve handl
i
ng of P
M
E GPU force buffer
commit
|
commitdiff
|
tree
2017-11-15
Aleksei Iup
i
n
o
v
R
e
name and expose "generic"
G
PU memo
r
y
transfer f
u
nctions
commit
|
commitdiff
|
tree
2017-11-10
Ma
r
k
A
b
raham
Import cmake Modul
e
s/FindCUDA
.
cmake
commit
|
commitdiff
|
tree
2017-11-09
Alek
s
ei
Iupinov
Rename synch
r
onous
G
PU
t
ransfer funct
i
ons to ma
t
c
h
.
.
.
commit
|
commitdiff
|
tree
2017-11-09
Mark A
b
rah
a
m
Prepared t_mdatoms for
u
sing vector
commit
|
commitdiff
|
tree
2017-11-09
Mark
Abr
a
ham
Introduce Hos
t
A
llocationPoli
c
y
commit
|
commitdiff
|
tree
2017-11-09
Roland Schulz
I
C
C
should
u
se
Z
M
M
if code
anyhow us
e
s ZM
M
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraham
Reform
gmx_p
m
e_pp alloc an
d
use vector
commit
|
commitdiff
|
tree
2017-11-07
Mar
k
Abraham
Introduce gmxopencl
.
h
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraham
T
e
st clang on
ARM in nightly matri
x
commit
|
commitdiff
|
tree
2017-11-07
S
zilárd Pál
l
A
dd wallcycle t
i
mer
f
or the PME GPU F reduction
commit
|
commitdiff
|
tree
2017-11-07
Szil
á
r
d Páll
Split of
f
nbnxn G
P
U timing
a
n
d
staging redu
c
tion
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraham
Improve PME includes
commit
|
commitdiff
|
tree
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