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Merge branch release-2016 into release-2018
2017-12-04
Mark A
b
raham
Me
r
g
e
branch release-2016 into release-2018
commit
|
commitdiff
|
tree
2017-12-04
Berk Hess
Update mdrun signal help tex
t
commit
|
commitdiff
|
tree
2017-12-04
Be
r
k
Hess
Only
s
top
at nst
l
ist ste
p
s with -repr
o
d
commit
|
commitdiff
|
tree
2017-12-04
E
rik Lindahl
Fix compilation issues for AVX-51
2
commit
|
commitdiff
|
tree
2017-11-28
Mark Abraham
GROMAC
S
2018 fir
s
t
b
e
ta relea
s
e
commit
|
commitdiff
|
tree
2017-11-28
Berk Hess
Ref
a
ctor
nbnxn
e
x
cl
u
sion setting
commit
|
commitdiff
|
tree
2017-11-28
Erik Lindahl
Impro
v
e s
t
atus m
e
ssag
e
s
f
or SIMD
c
hecks
commit
|
commitdiff
|
tree
2017-11-27
Szilárd
Pá
l
l
Time FFT/gathe
r
in mixed mode
commit
|
commitdiff
|
tree
2017-11-27
Aleksei Iupi
n
ov
D
i
sable failing
s
e
parate PME ran
k
tests
commit
|
commitdiff
|
tree
2017-11-27
Pa
u
l Bauer
Add GPU
t
a
s
k informa
t
i
o
n to user-guide
commit
|
commitdiff
|
tree
2017-11-24
Ale
k
sei Iupinov
Enable se
p
arate P
M
E GPU
r
an
k
commit
|
commitdiff
|
tree
2017-11-24
Aleksei Iup
i
no
v
A
ctiva
t
e
m
i
x
e
d
m
ode of PME on
G
PU
commit
|
commitdiff
|
tree
2017-11-24
Szilárd Páll
Add GPU sharing post
-
submit
c
o
nfig
commit
|
commitdiff
|
tree
2017-11-24
Mark Abrah
a
m
Update
d
ev
e
loper
g
uide
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraham
Acti
v
ate PME on GPUs
commit
|
commitdiff
|
tree
2017-11-24
Aleksei I
u
p
i
nov
R
emove outdated (alre
a
d
y
implemente
d
)
pinn
i
n
g
T
ODO
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraha
m
Ad
d
PME integ
r
ation tes
t
commit
|
commitdiff
|
tree
2017-11-24
Mark A
b
raham
Exten
d
t
a
s
k assi
g
nm
e
nt
c
ode
commit
|
commitdiff
|
tree
2017-11-24
Aleksei
I
upinov
Mention
g
mx_i
n
stal
l
_headers()
i
n
t
he
d
e
veloper manual
commit
|
commitdiff
|
tree
2017-11-24
Aleksei Iupinov
Make FFT rea
l
-space grid use C
U
DA
pinning
for mixed
.
.
.
commit
|
commitdiff
|
tree
2017-11-24
Aleksei
Iupinov
Pin co
o
rd
i
n
ates, forces
and charg
e
s for PME on GPU
commit
|
commitdiff
|
tree
2017-11-22
Pascal Merz
P
roof of c
o
ncept: Ph
y
sical validation suite
commit
|
commitdiff
|
tree
2017-11-21
Er
i
k Lindahl
S
e
par
a
te SIMD
f
lag detec
t
ion from manag
e
ment
commit
|
commitdiff
|
tree
2017-11-21
Mark Abra
h
am
S
uppor
t
pinning in Host
A
llo
c
ator
commit
|
commitdiff
|
tree
2017-11-21
Viveca Lindahl
Add force c
o
r
r
elation to AWH modul
e
commit
|
commitdiff
|
tree
2017-11-21
Paul Bauer
First genera
l
additions to t
h
e documentation
commit
|
commitdiff
|
tree
2017-11-19
Viveca Linda
h
l
Add A
W
H sec
t
ion t
o
manual
.
commit
|
commitdiff
|
tree
2017-11-19
Vive
c
a Lin
d
ahl
A
d
d
A
WH biasing module + tests
commit
|
commitdiff
|
tree
2017-11-17
Mark Abraham
Use
H
ostAllocationPolicy
for char
g
e
A
commit
|
commitdiff
|
tree
2017-11-17
Mark Abra
h
am
Add checki
n
g
fu
n
ction
for
w
hether
a
buffer is pin
n
ed
commit
|
commitdiff
|
tree
2017-11-17
Mark
Abraham
Improv
e
h
andli
n
g of
PME GPU f
o
rce b
u
f
f
e
r
commit
|
commitdiff
|
tree
2017-11-15
Aleksei I
u
pinov
Rena
m
e an
d
exp
o
se "generic" GPU me
m
ory t
r
ansfer f
u
nctions
commit
|
commitdiff
|
tree
2017-11-10
M
ark Abrah
a
m
Import cmak
e
Modules
/
FindCUDA
.
cma
k
e
commit
|
commitdiff
|
tree
2017-11-09
Aleksei I
u
pinov
R
ename syn
c
h
r
onous GPU transf
e
r fun
c
tions to ma
t
c
h
.
.
.
commit
|
commitdiff
|
tree
2017-11-09
M
a
rk Ab
r
a
h
am
P
repa
r
e
d t_mdatoms for usin
g
vector
commit
|
commitdiff
|
tree
2017-11-09
Mark Ab
r
aham
Introdu
c
e
Ho
s
tAllocati
o
nPol
i
cy
commit
|
commitdiff
|
tree
2017-11-09
Roland Schulz
ICC should
use ZMM
i
f code anyhow
u
ses ZMM
commit
|
commitdiff
|
tree
2017-11-07
Mar
k
Abraham
Reform gmx_pm
e
_pp alloc
a
nd use vector
commit
|
commitdiff
|
tree
2017-11-07
Ma
r
k
A
braham
Intro
d
u
c
e gmxopenc
l
.
h
commit
|
commitdiff
|
tree
2017-11-07
M
a
rk Abraham
Test clang on
A
RM
in n
i
ghtly matrix
commit
|
commitdiff
|
tree
2017-11-07
Szilárd Páll
A
dd wall
c
ycle timer for
the PME GPU F reduction
commit
|
commitdiff
|
tree
2017-11-07
Szilá
r
d
P
ál
l
Split
o
ff nbnxn GPU timing and st
a
ging redu
c
tion
commit
|
commitdiff
|
tree
2017-11-07
M
a
rk Abraha
m
I
mprove
P
ME includ
e
s
commit
|
commitdiff
|
tree
2017-11-07
Szilá
r
d Páll
Dedupl
i
c
a
te CUD
A
and OpenCL t
i
mer struct
commit
|
commitdiff
|
tree
2017-11-06
D
a
vid van der
S
poel
Fixe
d
check for water
in
g
en_vsite
.
cpp
commit
|
commitdiff
|
tree
2017-11-03
M
ark Ab
r
aha
m
Mer
g
e
"Merge
b
ranch release-2016"
commit
|
commitdiff
|
tree
2017-11-02
David van der S
p
oel
New mdp
i
np
u
t fo
r
elect
r
ic fields
.
commit
|
commitdiff
|
tree
2017-11-02
Aleksei Iupinov
Replace math
.
h by
c
math includes
i
n cpp file
s
commit
|
commitdiff
|
tree
2017-11-02
Mar
k
A
b
raham
Mer
g
e
b
ra
n
ch
releas
e
-2016
commit
|
commitdiff
|
tree
2017-11-01
Paul Bauer
S
mall change to LaTeX ma
n
ual g
e
neration
commit
|
commitdiff
|
tree
2017-11-01
Mark Abraham
Fix
thread-MPI rank choice
f
or orienta
t
ion restraint
s
commit
|
commitdiff
|
tree
2017-11-01
Aleksei Iupinov
Rem
o
v
e unus
e
d PME G
P
U decl
a
rations
commit
|
commitdiff
|
tree
2017-11-01
Aleksei I
u
pinov
Mo
v
e
p
me_gpu_finish_co
m
putation(
)
do
c
umenta
t
ion to
.
.
.
commit
|
commitdiff
|
tree
2017-11-01
Paul Bauer
Fixi
n
g
miss
i
ng re
f
erences in web documentation
commit
|
commitdiff
|
tree
2017-11-01
Aleksei Iupinov
F
ix err
o
neous P
M
E GPU "step" namings
commit
|
commitdiff
|
tree
2017-11-01
Mark Abraham
Improve handling of GPU IDs
commit
|
commitdiff
|
tree
2017-11-01
A
lekse
i
Iupi
n
o
v
Simplify
PM
E
GPU synchroni
z
ation code
commit
|
commitdiff
|
tree
2017-10-31
Aleksei
I
u
pinov
Reuse
e
pbcXY l
o
gic
commit
|
commitdiff
|
tree
2017-10-31
S
zi
l
árd Páll
Fix nstlist increase wa
r
ni
n
g print
commit
|
commitdiff
|
tree
2017-10-31
Szilárd
P
áll
Check CUD
A
avail
a
ble/compi
l
e
d
code compatibilit
y
commit
|
commitdiff
|
tree
2017-10-30
Aleks
e
i
I
u
pinov
F
i
x refe
r
ence
m
o
d
e build unused function
warnings
commit
|
commitdiff
|
tree
2017-10-30
Berk Hess
Remove
u
n
used sign parameter from
d
i
h_angle()
commit
|
commitdiff
|
tree
2017-10-30
Roland Schul
z
ArrayR
e
f: Repla
c
e fr
o
mV
e
c
tor with
sub
A
r
r
ay
commit
|
commitdiff
|
tree
2017-10-30
David
van der Spoel
Added option -water tips3
p
to pdb2
g
mx
.
commit
|
commitdiff
|
tree
2017-10-30
Al
e
ksei I
u
pinov
Bring P
M
E
G
P
U
/C
U
D
A
in
t
er
n
al s
t
ruct
u
r
e
n
ames to Ca
m
elCase
commit
|
commitdiff
|
tree
2017-10-27
Mark
Abraham
Fix hw detection more
commit
|
commitdiff
|
tree
2017-10-26
Mark Abrah
a
m
New quo
t
e
commit
|
commitdiff
|
tree
2017-10-20
Mark A
b
raham
C
l
arify do
c
s for Fma
x
in EM
commit
|
commitdiff
|
tree
2017-10-20
M
a
rk
A
b
raha
m
M
e
rge bra
n
c
h rele
a
s
e-2016
commit
|
commitdiff
|
tree
2017-10-20
Berk Hess
Fix
warning for confout with period
i
c molecul
e
s
commit
|
commitdiff
|
tree
2017-10-16
M
a
r
k
Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-10-15
Berk Hess
Improve vsit
e
par
a
lle
l
checking
commit
|
commitdiff
|
tree
2017-10-13
A
lekse
i
I
u
pino
v
Relax PME spline
c
o
mputat
i
on
t
oler
a
nce in double precision
.
.
.
commit
|
commitdiff
|
tree
2017-10-13
Mark A
b
r
aham
Updat
e
te
s
ts
f
o
r
C++11
compiler a
n
d standard libra
r
y
commit
|
commitdiff
|
tree
2017-10-13
Roland S
c
h
ulz
Sp
e
ci
a
lize ArrayRef for
S
i
mdReal
commit
|
commitdiff
|
tree
2017-10-11
Mark Abraham
Introd
u
ced header
f
or
communication
to/from
PME
ranks
commit
|
commitdiff
|
tree
2017-10-11
Aleksei
I
u
p
inov
Fix clang
w
arning
s
for PME CUDA kernels
commit
|
commitdiff
|
tree
2017-10-11
Aleksei I
u
p
inov
R
elax PME
s
olvin
g
test co
m
plex grid t
o
lerance
commit
|
commitdiff
|
tree
2017-10-11
Ma
r
k Abrah
a
m
Cleaned up ewaldcoeff for
P
ME-only ranks
commit
|
commitdiff
|
tree
2017-10-11
Aleksei
Iupinov
PME solvi
n
g
- CUDA kernel +
u
nit
t
ests
commit
|
commitdiff
|
tree
2017-10-11
Paul B
a
uer
Change t
o
modul
e
s for
build o
f
web d
o
c
u
ment
a
ti
o
n
commit
|
commitdiff
|
tree
2017-10-11
A
leksei
I
upino
v
PM
E
f
orce gathering - CUDA kernel + unit
tests
commit
|
commitdiff
|
tree
2017-10-11
Aleks
e
i Iupinov
P
ME spline+spread
C
U
DA kern
e
l
a
nd unit tests
commit
|
commitdiff
|
tree
2017-10-11
M
ar
k
Ab
r
aha
m
Use
c
l
a
ng-
5
in Jenkins
commit
|
commitdiff
|
tree
2017-10-11
Be
r
k Hess
D
isable
ARM Neon
n
ative rsqrt i
t
e
ration
commit
|
commitdiff
|
tree
2017-10-09
A
l
eksei Iupino
v
PME GPU/CUDA data f
r
amewo
r
k
.
commit
|
commitdiff
|
tree
2017-10-07
Mark Abraham
Te
l
l
cppcheck
that
.
cp
p
and
.
cu files
are
c+
+
commit
|
commitdiff
|
tree
2017-10-07
Roland
Schulz
Ref
a
ct
o
r load+S
i
m
dLoad*
P
roxy
I
ntern
a
l to reduce duplication
commit
|
commitdiff
|
tree
2017-10-06
Berk
H
e
s
s
Add
SIMD intrinsics version of simpl
e
update
commit
|
commitdiff
|
tree
2017-10-06
Berk
H
ess
Improv
e
PaddedRVecVector re
s
izing
commit
|
commitdiff
|
tree
2017-10-06
Aleksei Iupinov
Add
t
i
ming accu
m
u
lation capabil
i
ty into
G
puRegionTimer
commit
|
commitdiff
|
tree
2017-10-05
Ber
k
Hess
M
ak
e
S
I
M
D
ambiguous test work with
float/
d
oub
l
e only
commit
|
commitdiff
|
tree
2017-10-05
Szilárd Páll
F
i
x pair list
a
rray
a
ssertion
commit
|
commitdiff
|
tree
2017-10-05
Szilárd
Páll
Avoid -Wmissing-protot
y
pes warnings in clang CUDA builds
commit
|
commitdiff
|
tree
2017-10-05
Rol
a
nd Sch
u
lz
Fix th
a
t
exp(load(x)
)
is amb
i
guous
commit
|
commitdiff
|
tree
2017-10-04
Mark
A
b
raham
Enable group-sc
h
eme SIMD
w
ith
GMX_SIMD=
A
VX2
_
128
commit
|
commitdiff
|
tree
2017-10-04
Aleksei Iupino
v
Ad
d
G
p
uRe
g
ionTimer class
commit
|
commitdiff
|
tree
2017-10-03
Mark Abraham
Introd
u
ce a
n
d us
e
AlignedA
l
locationPol
i
cy
commit
|
commitdiff
|
tree
2017-10-02
B
erk He
s
s
Remove hybr
i
d
gpu+cpu non
b
o
n
ded mod
e
commit
|
commitdiff
|
tree
2017-09-26
Aleksei Iupi
n
ov
Mov
e
CUDA
textu
r
e setup code from
NB
CU
D
A module to
.
.
.
commit
|
commitdiff
|
tree
next