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Fix free_gpu
2017-12-04
Mark
A
braham
Fix free_g
p
u
commit
|
commitdiff
|
tree
2017-12-04
Berk Hess
Update mdrun
signal
h
elp
t
e
xt
commit
|
commitdiff
|
tree
2017-12-04
Be
r
k He
s
s
Only s
t
o
p
at ns
t
list
s
t
eps with -repro
d
commit
|
commitdiff
|
tree
2017-12-04
Erik
L
in
d
ahl
Fix com
p
ilati
o
n issues for AVX-512
commit
|
commitdiff
|
tree
2017-11-28
Mark A
b
rah
a
m
GROMACS 2018 fir
s
t beta
release
commit
|
commitdiff
|
tree
2017-11-28
Berk Hess
R
efactor nbn
x
n exclusio
n
sett
i
ng
commit
|
commitdiff
|
tree
2017-11-28
Erik Linda
h
l
Impro
v
e
status messages fo
r
SIMD checks
commit
|
commitdiff
|
tree
2017-11-27
Szilár
d
Páll
Time FFT/gather in m
i
x
ed mode
commit
|
commitdiff
|
tree
2017-11-27
Aleks
e
i Iupinov
Disable failin
g
separate P
M
E
rank tests
commit
|
commitdiff
|
tree
2017-11-27
Paul
Ba
u
er
A
dd GPU
t
a
sk
i
n
f
o
rm
a
tion to us
e
r-gu
i
de
commit
|
commitdiff
|
tree
2017-11-24
Aleksei Iupino
v
Enable separate
P
ME GPU
rank
commit
|
commitdiff
|
tree
2017-11-24
Aleksei
I
up
i
nov
A
c
tiva
t
e mixed
mode of
P
ME on GPU
commit
|
commitdiff
|
tree
2017-11-24
Szilárd Pál
l
Add GPU
s
haring
p
o
s
t-
s
ubmit config
commit
|
commitdiff
|
tree
2017-11-24
Mark
Abraha
m
Update develop
e
r g
u
ide
commit
|
commitdiff
|
tree
2017-11-24
Ma
r
k Ab
r
aham
A
c
ti
v
a
t
e PME
on GP
U
s
commit
|
commitdiff
|
tree
2017-11-24
Aleksei Iupinov
R
e
move
o
u
t
d
ate
d
(already im
p
lemented) p
i
nn
i
ng TODO
commit
|
commitdiff
|
tree
2017-11-24
Mark
Ab
r
a
ham
Add PME
integration
t
est
commit
|
commitdiff
|
tree
2017-11-24
M
ark Abraham
Extend t
a
sk assignme
n
t co
d
e
commit
|
commitdiff
|
tree
2017-11-24
Aleksei Iup
i
nov
M
ention gmx
_
install_header
s
() in
th
e
developer manual
commit
|
commitdiff
|
tree
2017-11-24
Aleksei Iupin
o
v
Make FFT real-space
g
ri
d
use CUDA pinning f
o
r
m
i
x
ed
.
.
.
commit
|
commitdiff
|
tree
2017-11-24
Aleksei
I
upinov
Pin coord
i
nates,
for
c
es and ch
a
rges
for
PME on GPU
commit
|
commitdiff
|
tree
2017-11-22
Pa
s
cal Merz
Proof of c
o
n
cept: Physi
c
al
v
alida
t
ion su
i
t
e
commit
|
commitdiff
|
tree
2017-11-21
Erik Lindahl
S
e
p
arate SIMD flag detection
from management
commit
|
commitdiff
|
tree
2017-11-21
Ma
r
k A
b
rah
a
m
Support
p
inning in H
o
st
A
llocator
commit
|
commitdiff
|
tree
2017-11-21
Viveca Lindahl
Add forc
e
correlatio
n
t
o AWH module
commit
|
commitdiff
|
tree
2017-11-21
Paul
Bauer
First gen
e
ral additions t
o
the documentation
commit
|
commitdiff
|
tree
2017-11-19
Viveca Lind
a
hl
A
d
d AWH sect
i
on
to manual
.
commit
|
commitdiff
|
tree
2017-11-19
V
i
v
e
ca Lindah
l
A
dd AWH biasing module +
tests
commit
|
commitdiff
|
tree
2017-11-17
Mark Abraham
U
s
e H
o
stA
l
locationPolicy for cha
r
geA
commit
|
commitdiff
|
tree
2017-11-17
Mark Abraham
Add
checking function
fo
r
whe
t
her a buffer is pinned
commit
|
commitdiff
|
tree
2017-11-17
Mark A
b
raham
Impr
o
v
e
handling of
P
M
E
GPU f
o
rce buffer
commit
|
commitdiff
|
tree
2017-11-15
Aleksei Iupinov
Rename and expose "generic" GPU memory transfer
f
un
c
tion
s
commit
|
commitdiff
|
tree
2017-11-10
Mark A
b
raham
Import cmake Mod
u
l
es/FindCUDA
.
c
make
commit
|
commitdiff
|
tree
2017-11-09
A
leks
e
i Iupinov
Rename synchronous GPU transfer fu
n
ctions
to match
.
.
.
commit
|
commitdiff
|
tree
2017-11-09
Mark Abraham
Prepared t_mdatoms for using v
e
ctor
commit
|
commitdiff
|
tree
2017-11-09
Mark Abraha
m
Introd
u
ce Hos
t
A
ll
o
cat
i
onPoli
c
y
commit
|
commitdiff
|
tree
2017-11-09
Roland Schulz
ICC should use Z
M
M if
code anyhow uses ZM
M
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraham
Reform gmx_pme_pp al
l
oc a
n
d use vector
commit
|
commitdiff
|
tree
2017-11-07
Mark Abrah
a
m
In
t
roduce gmxopencl
.
h
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraham
T
e
st clan
g
o
n ARM in ni
g
h
tly mat
r
ix
commit
|
commitdiff
|
tree
2017-11-07
S
zilár
d
Páll
Add
w
allcycle timer f
o
r the PME GPU F
reduc
t
io
n
commit
|
commitdiff
|
tree
2017-11-07
S
z
ilárd
P
áll
Sp
l
it off nbnxn
GPU tim
i
ng and staging reductio
n
commit
|
commitdiff
|
tree
2017-11-07
Mark
Abra
h
am
Improv
e
P
ME inc
l
udes
commit
|
commitdiff
|
tree
2017-11-07
Szilárd Páll
Dedu
p
li
c
ate
C
UDA and OpenCL timer struct
commit
|
commitdiff
|
tree
2017-11-06
David
v
an d
e
r Spoel
Fixed chec
k
for water in gen_vsite
.
cpp
commit
|
commitdiff
|
tree
2017-11-03
Mark Abraham
Merge "Merge bra
n
ch release-2016
"
commit
|
commitdiff
|
tree
2017-11-02
David van der Spoel
N
e
w mdp input
f
or el
e
ctric fie
l
ds
.
commit
|
commitdiff
|
tree
2017-11-02
A
l
eksei I
u
pinov
Replac
e
math
.
h by cmath
i
ncludes in
c
pp f
i
les
commit
|
commitdiff
|
tree
2017-11-02
Mark Abraham
Merge br
a
nch release-2016
commit
|
commitdiff
|
tree
2017-11-01
Paul Baue
r
Sma
l
l change to
LaTeX manual gener
a
t
i
o
n
commit
|
commitdiff
|
tree
2017-11-01
Mark Ab
r
aham
Fi
x
th
r
ead-M
P
I rank cho
i
ce for
or
i
entati
o
n res
t
rai
n
ts
commit
|
commitdiff
|
tree
2017-11-01
Al
e
k
sei Iupinov
Remove unused PME GP
U
declarations
commit
|
commitdiff
|
tree
2017-11-01
Aleksei Iupinov
Move pm
e
_gpu_finish_computat
i
on() documentatio
n
to
.
.
.
commit
|
commitdiff
|
tree
2017-11-01
Paul Bau
e
r
Fixing missin
g
refer
e
nces
in web d
o
cumentation
commit
|
commitdiff
|
tree
2017-11-01
Aleksei Iupinov
Fix
erroneous
PME GPU "
s
tep" na
m
i
n
gs
commit
|
commitdiff
|
tree
2017-11-01
Mark Abraham
I
mprove ha
n
dling of G
P
U IDs
commit
|
commitdiff
|
tree
2017-11-01
Al
e
ksei
Iupinov
Si
m
pl
i
fy PME GPU
syn
c
hroni
z
ation code
commit
|
commitdiff
|
tree
2017-10-31
Alek
s
ei Iupinov
R
e
use epbcXY logic
commit
|
commitdiff
|
tree
2017-10-31
Szilárd Páll
Fix n
s
tlist
i
nc
r
ease warning
p
rint
commit
|
commitdiff
|
tree
2017-10-31
Szilárd Páll
Check CU
D
A
ava
i
lable/compiled code compatibility
commit
|
commitdiff
|
tree
2017-10-30
A
leksei
I
up
i
nov
Fi
x
reference m
o
d
e build u
n
used function war
n
in
g
s
commit
|
commitdiff
|
tree
2017-10-30
Berk Hess
Rem
o
ve u
n
used sign parameter from dih_ang
l
e()
commit
|
commitdiff
|
tree
2017-10-30
Rolan
d
S
c
hulz
Arr
a
y
R
e
f
: Replace fro
m
Vector with subArr
a
y
commit
|
commitdiff
|
tree
2017-10-30
David
van
d
e
r
Spoe
l
Added optio
n
-water tips3
p
to p
d
b
2gmx
.
commit
|
commitdiff
|
tree
2017-10-30
Aleksei Iupinov
Bring PME G
P
U/CUDA int
e
rnal structure names to C
a
m
elCase
commit
|
commitdiff
|
tree
2017-10-27
Mark A
b
r
aham
Fix hw detection mo
r
e
commit
|
commitdiff
|
tree
2017-10-26
M
ark Abr
a
ham
New
qu
o
te
commit
|
commitdiff
|
tree
2017-10-20
Ma
r
k Abraham
Clar
i
fy doc
s
f
o
r
F
max in EM
commit
|
commitdiff
|
tree
2017-10-20
Mark
Abraham
Merge branch rele
a
se-2016
commit
|
commitdiff
|
tree
2017-10-20
Berk Hess
F
i
x wa
r
ning f
o
r
confout
with periodic
molecules
commit
|
commitdiff
|
tree
2017-10-16
Mark Abr
a
ham
Merge branch
release-2016
commit
|
commitdiff
|
tree
2017-10-15
Ber
k
Hess
Improv
e
v
s
ite parall
e
l c
h
ecking
commit
|
commitdiff
|
tree
2017-10-13
Al
e
kse
i
Iupino
v
Relax PME spline computation tolerance in double precision
.
.
.
commit
|
commitdiff
|
tree
2017-10-13
Mark Abraham
Update te
s
ts for C++11
compiler
a
nd st
a
n
d
ard l
i
b
r
ary
commit
|
commitdiff
|
tree
2017-10-13
Roland Schulz
Sp
e
ci
a
li
z
e ArrayRef for SimdRe
a
l
commit
|
commitdiff
|
tree
2017-10-11
Ma
r
k Abra
h
am
In
t
roduced
h
eader f
o
r
communica
t
i
o
n
to
/
fr
o
m P
M
E ranks
commit
|
commitdiff
|
tree
2017-10-11
Aleksei I
u
pinov
Fix cla
n
g
warnings fo
r
PME CUDA kerne
l
s
commit
|
commitdiff
|
tree
2017-10-11
Aleksei
I
upin
o
v
Relax PME solvin
g
test complex gri
d
tolerance
commit
|
commitdiff
|
tree
2017-10-11
Mark
Abraham
Cleaned u
p
ewa
l
dcoef
f
f
o
r PME-o
n
ly
r
a
nks
commit
|
commitdiff
|
tree
2017-10-11
A
l
eksei Iupinov
PME solving - CUDA kernel +
uni
t
tests
commit
|
commitdiff
|
tree
2017-10-11
Paul Baue
r
Chan
g
e
to m
o
dules for bu
i
ld
o
f web documentation
commit
|
commitdiff
|
tree
2017-10-11
Al
e
ksei Iupinov
PME force gathering - CUDA kernel + uni
t
tests
commit
|
commitdiff
|
tree
2017-10-11
Alek
s
ei Iupinov
P
ME spline+sp
r
ead CUD
A
k
e
rnel and unit te
s
t
s
commit
|
commitdiff
|
tree
2017-10-11
M
ark Abraham
Use clang-5 in Je
n
kins
commit
|
commitdiff
|
tree
2017-10-11
Berk H
e
ss
Di
s
a
ble ARM
Neon native rsqrt iteration
commit
|
commitdiff
|
tree
2017-10-09
Aleksei I
u
pinov
PME GPU/C
U
DA da
t
a framewor
k
.
commit
|
commitdiff
|
tree
2017-10-07
Mark Abraha
m
Tel
l
cppch
e
ck that
.
cpp
and
.
cu files are
c++
commit
|
commitdiff
|
tree
2017-10-07
Roland Schulz
Refactor loa
d
+SimdLoad*Pr
o
xyInternal
t
o r
e
duce duplication
commit
|
commitdiff
|
tree
2017-10-06
Berk Hess
A
d
d SIMD intri
n
sics v
e
rsion of simple update
commit
|
commitdiff
|
tree
2017-10-06
B
e
r
k Hess
Improve Padde
d
R
V
ecVecto
r
resizing
commit
|
commitdiff
|
tree
2017-10-06
Aleksei Iupinov
Add ti
m
ing accum
u
l
a
tion capability into GpuRe
g
ionTime
r
commit
|
commitdiff
|
tree
2017-10-05
B
erk Hess
Mak
e
SI
M
D ambiguous tes
t
work with f
l
oat/double only
commit
|
commitdiff
|
tree
2017-10-05
Szilárd
P
á
ll
Fix pair
l
ist a
r
ray assertio
n
commit
|
commitdiff
|
tree
2017-10-05
Szilárd Pá
l
l
A
void
-Wmissing-prototypes warnings in clang CUDA
buil
d
s
commit
|
commitdiff
|
tree
2017-10-05
R
o
land
S
ch
u
lz
Fix that
e
x
p
(loa
d
(x)) i
s
ambiguo
u
s
commit
|
commitdiff
|
tree
2017-10-04
Mark Abr
a
ha
m
En
a
bl
e
gr
o
u
p-scheme SIM
D
wit
h
GMX_
S
IMD=AVX
2
_
1
28
commit
|
commitdiff
|
tree
2017-10-04
A
l
eksei
I
upinov
A
dd GpuRegionTimer class
commit
|
commitdiff
|
tree
2017-10-03
Mark Abraham
Introdu
c
e and use
A
ligne
d
Allo
c
ationPol
i
cy
commit
|
commitdiff
|
tree
2017-10-02
Berk Hess
Remove hybr
i
d gpu+cpu nonb
o
nded mode
commit
|
commitdiff
|
tree
2017-09-26
Aleksei I
u
pinov
Move CUDA
text
u
re setup code from NB CUDA module to
.
.
.
commit
|
commitdiff
|
tree
next