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Fix builds on ARM & clarify (ARM) GPU support
2017-12-26
Erik Lin
d
ahl
Fix builds o
n
ARM & clarify (A
R
M
) GPU support
commit
|
commitdiff
|
tree
2017-12-22
Mark Abr
a
ham
Merge branch rele
a
se-2
0
1
6
in
t
o
rel
e
a
se
-
2018
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Merg
e
branch rele
a
s
e
-
5-1 into
release-2016
commit
|
commitdiff
|
tree
2017-12-21
Mark Abra
h
am
Bump mi
n
or
v
ersion
f
or
theoreti
c
al new release
commit
|
commitdiff
|
tree
2017-12-21
Pascal Merz
Documentati
o
n an
d
f
ixes for physical validation
commit
|
commitdiff
|
tree
2017-12-21
Mark Abr
a
h
a
m
Update
double-pre
c
isi
o
n
test
c
onfigu
r
ations
commit
|
commitdiff
|
tree
2017-12-21
Roland
Schulz
U
p
date checks
for Bui
l
dOw
n
FFT
commit
|
commitdiff
|
tree
2017-12-20
Mark Ab
r
aham
Use new d
e
faultRe
a
lTolerance() to stabilis
e
some tests
commit
|
commitdiff
|
tree
2017-12-20
Mark Abraham
Merge "Merge branch
r
eleas
e
-2016 in
t
o
release-2
0
18
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
M
ark Ab
r
aham
Merge
b
ranch rele
a
se-2016 into r
e
lease-20
1
8
commit
|
commitdiff
|
tree
2017-12-19
Mark A
b
raham
T
h
ird beta release o
f
2018
commit
|
commitdiff
|
tree
2017-12-19
Mark
Abraha
m
Fix t
a
ble tests
a
nd impr
o
ve table
construction
commit
|
commitdiff
|
tree
2017-12-19
Berk Hes
s
Make o
v
ersubscription warnin
g
consisten
t
commit
|
commitdiff
|
tree
2017-12-19
Carste
n
Kutzner
Fi
x
e
l
ectri
c
field
.
mdp document
a
t
i
on
commit
|
commitdiff
|
tree
2017-12-19
E
rik Lindahl
Use red
u
ced default tolerances
fo
r
tpx comparison
commit
|
commitdiff
|
tree
2017-12-18
Rolan
d
Schulz
Fix cmake error
w
ith emacs lock files in pla
c
e
commit
|
commitdiff
|
tree
2017-12-17
Roland Schulz
Change
a
v
x_
1
28_fma
b
uild t
o
double
commit
|
commitdiff
|
tree
2017-12-17
R
ola
n
d Schulz
Sup
p
ort Simd4N for SimdRealWidth<4
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindahl
Fix PBC error in
g
mx_spat
i
al
commit
|
commitdiff
|
tree
2017-12-14
Mark Abrah
a
m
Merge "Merge branch release-2
0
16 into releas
e
-201
8
.
.
.
commit
|
commitdiff
|
tree
2017-12-12
E
r
i
k
Lin
d
ahl
Disa
l
low
a
s
c
i
i formats for gmx
trjca
t
commit
|
commitdiff
|
tree
2017-12-12
Ma
r
k Abra
h
am
Improve
g
ro
m
pp missing-parameters
e
rr
o
r message
commit
|
commitdiff
|
tree
2017-12-12
M
ark Abraham
Merge
b
ranc
h
rele
a
se-2016 into r
e
lease-
2
018
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Second beta release of
2018
commit
|
commitdiff
|
tree
2017-12-11
Erik L
i
ndahl
Remove duplicat
e
d lines from O
P
LS ff
b
onded
.
itp
commit
|
commitdiff
|
tree
2017-12-11
Roland
S
chul
z
Replace intrinsic wi
t
h in
l
ine asm for AV
X
512 u
n
it test
commit
|
commitdiff
|
tree
2017-12-11
Erik
Lindahl
Don't
war
n
a
bout NVML clocks t
h
at are at m
a
x
commit
|
commitdiff
|
tree
2017-12-11
Berk Hess
Add grom
p
p note for PR pcouple
+
position restraint
s
commit
|
commitdiff
|
tree
2017-12-10
Erik Lindahl
Revert "
D
isable default-on
NVML support
in CMake"
commit
|
commitdiff
|
tree
2017-12-07
Erik Lindahl
Adde
d
cool quo
t
e fr
o
m Viveca's defen
s
e
commit
|
commitdiff
|
tree
2017-12-07
R
oland Sch
u
lz
Fix A
W
H test accuracy
commit
|
commitdiff
|
tree
2017-12-07
Berk Hess
Choose
faste
r
nbnxn SIMD
k
e
rne
l
s
on AMD Zen
commit
|
commitdiff
|
tree
2017-12-07
Roland Sc
h
u
l
z
Fix
e
x
p
test fo
r
ICC in dou
b
le
commit
|
commitdiff
|
tree
2017-12-07
R
oland
Schulz
Fix
R
e
lWithAssert with ICC
commit
|
commitdiff
|
tree
2017-12-07
Aleksei Iupinov
Relaxed
p
r
ecision in
spl
i
ne int
e
r
p
o
lat
i
on tests
commit
|
commitdiff
|
tree
2017-12-06
Szi
l
ár
d
Páll
I
mplement alternating GPU wait
commit
|
commitdiff
|
tree
2017-12-05
Aleksei Iupinov
Do not accep
t
unsuppo
r
ted combination "
-
pme cpu -pme
f
ft
.
.
.
commit
|
commitdiff
|
tree
2017-12-05
Ro
l
and
Schulz
Fi
x
ArrayR
e
f<Si
m
dDInt3
2
> for SSE/
A
V
X
128
commit
|
commitdiff
|
tree
2017-12-05
Mark A
b
raham
Upda
t
e test
i
ng to include
cmake 3
.
10
.
0
commit
|
commitdiff
|
tree
2017-12-05
Magnus Lund
b
org
SIM
D
accelerated Urey-Bradl
e
y
commit
|
commitdiff
|
tree
2017-12-05
Berk Hess
Fi
x
D
D
exact continuati
o
n bug
commit
|
commitdiff
|
tree
2017-12-04
Mark Abraham
Fix free_
g
pu
commit
|
commitdiff
|
tree
2017-12-04
M
ar
k
Abraham
M
erge branch re
l
e
ase-20
1
6 into release-2
0
18
commit
|
commitdiff
|
tree
2017-12-04
Berk Hess
Upda
t
e mdrun sign
a
l help tex
t
commit
|
commitdiff
|
tree
2017-12-04
Berk Hess
Only sto
p
at nstlist steps with -reprod
commit
|
commitdiff
|
tree
2017-12-04
Erik Lindahl
Fix compilation issu
e
s for AVX-
5
12
commit
|
commitdiff
|
tree
2017-11-28
Mark Abra
h
a
m
GRO
M
A
C
S 2018 first beta release
commit
|
commitdiff
|
tree
2017-11-28
Berk Hess
Refac
t
or
nbnxn exclusi
o
n
sett
i
n
g
commit
|
commitdiff
|
tree
2017-11-28
E
ri
k
L
indah
l
Improve
statu
s
mess
a
ges
for SIMD checks
commit
|
commitdiff
|
tree
2017-11-27
Szilár
d
Páll
Time FF
T
/
gat
h
er in mixed
m
ode
commit
|
commitdiff
|
tree
2017-11-27
A
l
eks
e
i Iup
i
n
ov
D
isable failing se
p
a
r
ate P
M
E
r
ank te
s
ts
commit
|
commitdiff
|
tree
2017-11-27
P
aul Bau
e
r
Add GP
U
t
ask i
n
form
a
tion
t
o user
-
guide
commit
|
commitdiff
|
tree
2017-11-24
A
leksei I
u
pinov
Enable
sepa
r
ate PME GPU rank
commit
|
commitdiff
|
tree
2017-11-24
A
leksei
I
u
pino
v
A
ct
i
vate mixed mode
of PME on GPU
commit
|
commitdiff
|
tree
2017-11-24
S
z
i
l
árd
P
áll
A
dd GPU sharing pos
t
-su
b
mi
t
c
onfi
g
commit
|
commitdiff
|
tree
2017-11-24
M
ark Abraham
Update
developer
g
u
ide
commit
|
commitdiff
|
tree
2017-11-24
Mark Abra
h
a
m
Activ
a
t
e
PME on GPUs
commit
|
commitdiff
|
tree
2017-11-24
Alekse
i
I
u
pinov
R
e
m
o
ve
o
ut
d
ated (already
im
p
lemented) pinning TODO
commit
|
commitdiff
|
tree
2017-11-24
M
ark Abraham
Add PME integration
t
e
s
t
commit
|
commitdiff
|
tree
2017-11-24
Mark
Abraham
Extend task
assignment
c
o
d
e
commit
|
commitdiff
|
tree
2017-11-24
A
leksei Iupinov
Mention
g
mx_install
_
head
e
rs()
i
n t
h
e devel
o
per
man
u
al
commit
|
commitdiff
|
tree
2017-11-24
Al
e
ksei
I
up
i
n
o
v
Make FFT real-space grid use C
U
DA pinning for
m
i
xed
.
.
.
commit
|
commitdiff
|
tree
2017-11-24
Aleksei
I
upinov
Pin coordinates, forces
and
c
harges for PME
o
n
GP
U
commit
|
commitdiff
|
tree
2017-11-22
Pascal Merz
Proof o
f
conc
e
pt:
P
hysical validation suite
commit
|
commitdiff
|
tree
2017-11-21
Erik Lindahl
Separate SI
M
D flag detectio
n
f
r
om management
commit
|
commitdiff
|
tree
2017-11-21
Mark
Abraham
Supp
o
rt pinning
i
n Ho
s
tAll
o
cator
commit
|
commitdiff
|
tree
2017-11-21
V
iveca L
i
ndahl
Add force correlation
t
o AWH
m
o
du
l
e
commit
|
commitdiff
|
tree
2017-11-21
Paul Bauer
First g
e
n
e
ral additions to the
d
o
cumentation
commit
|
commitdiff
|
tree
2017-11-19
Viveca Linda
h
l
Add AWH section to manual
.
commit
|
commitdiff
|
tree
2017-11-19
Viveca Lindahl
Add AWH biasing
module + tests
commit
|
commitdiff
|
tree
2017-11-17
M
a
r
k Ab
r
ah
a
m
Us
e
HostAlloc
a
tion
P
olicy for chargeA
commit
|
commitdiff
|
tree
2017-11-17
Mark A
b
raham
Add checkin
g
fun
c
tion fo
r
w
h
et
h
e
r
a
b
u
ffe
r
is pinned
commit
|
commitdiff
|
tree
2017-11-17
Mark Abraham
Improve
handling of PME G
P
U force buf
f
er
commit
|
commitdiff
|
tree
2017-11-15
Aleksei Iupinov
Rena
m
e and expose "generic
"
GPU memory transfer funct
i
o
ns
commit
|
commitdiff
|
tree
2017-11-10
Mark Abraham
Impo
r
t cm
a
ke Modules
/
F
indCUDA
.
cmake
commit
|
commitdiff
|
tree
2017-11-09
Ale
k
sei Iupinov
Rename s
y
nch
r
o
nous GPU transfer functions to
m
atch
.
.
.
commit
|
commitdiff
|
tree
2017-11-09
Mark A
b
raham
Prepared t
_
mdatoms for
u
s
ing vec
t
or
commit
|
commitdiff
|
tree
2017-11-09
Mark Abraham
Introduce Ho
s
tAll
o
c
a
tionPol
i
cy
commit
|
commitdiff
|
tree
2017-11-09
Roland Sc
h
ulz
IC
C
sh
o
uld use ZM
M
if code anyh
o
w uses
Z
MM
commit
|
commitdiff
|
tree
2017-11-07
Mark A
b
raham
R
e
form gm
x
_pm
e
_pp alloc and use vect
o
r
commit
|
commitdiff
|
tree
2017-11-07
M
ark Abra
h
am
Introduce gmxopencl
.
h
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraham
T
e
s
t
clang on ARM in
n
i
ghtly matrix
commit
|
commitdiff
|
tree
2017-11-07
Szilár
d
Páll
Add wa
l
lcy
c
le
t
imer f
o
r th
e
PME
GPU F reduction
commit
|
commitdiff
|
tree
2017-11-07
Szilár
d
Páll
Split o
f
f nbnxn GPU timing and stag
i
ng reduct
i
on
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraham
Impro
v
e PME i
n
cludes
commit
|
commitdiff
|
tree
2017-11-07
Szilárd Páll
Dedupl
i
cat
e
CUDA a
n
d OpenCL time
r
stru
c
t
commit
|
commitdiff
|
tree
2017-11-06
David
van der Spoel
Fixed check for water in g
e
n
_
vs
i
t
e
.
cpp
commit
|
commitdiff
|
tree
2017-11-03
M
ark Abr
a
ham
Mer
g
e "Merge bran
c
h
r
elease-20
1
6"
commit
|
commitdiff
|
tree
2017-11-02
Dav
i
d van
d
e
r
Spoel
N
ew mdp input for el
e
c
t
r
ic fields
.
commit
|
commitdiff
|
tree
2017-11-02
Aleksei Iupi
n
ov
Repla
c
e math
.
h by cmath i
n
cludes in cpp files
commit
|
commitdiff
|
tree
2017-11-02
Mark Abra
h
am
Merg
e
branch
rel
e
ase
-
2
0
16
commit
|
commitdiff
|
tree
2017-11-01
Paul Ba
u
er
Sm
a
ll change
to LaTeX manual g
e
neration
commit
|
commitdiff
|
tree
2017-11-01
Mark Abraham
Fix
thre
a
d-MPI rank choi
c
e for
orient
a
tion r
e
s
traints
commit
|
commitdiff
|
tree
2017-11-01
Aleksei Iupinov
Re
m
ove unu
s
ed PME GPU dec
l
ar
a
t
i
ons
commit
|
commitdiff
|
tree
2017-11-01
Aleksei Iupinov
Move pme_gpu_finish_comput
a
tion(
)
documentation to
.
.
.
commit
|
commitdiff
|
tree
2017-11-01
Paul Ba
u
e
r
F
ixing
missing references
i
n web documenta
t
ion
commit
|
commitdiff
|
tree
2017-11-01
Ale
k
sei
I
upinov
Fix erro
n
eous PME
GPU
"ste
p
"
n
amings
commit
|
commitdiff
|
tree
2017-11-01
Mark Abra
h
am
Impr
o
ve handling
o
f GPU IDs
commit
|
commitdiff
|
tree
2017-11-01
Aleksei Iupinov
Simp
l
ify PME GPU
s
y
n
c
hroniza
t
i
on code
commit
|
commitdiff
|
tree
2017-10-31
Aleksei Iupino
v
Reuse e
p
bcXY
logic
commit
|
commitdiff
|
tree
next