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Simplify PME data handling in runner
2017-10-30
A
l
eks
e
i I
u
pi
n
ov
Simplify PME da
t
a
handlin
g
i
n runner
commit
|
commitdiff
|
tree
2017-10-29
A
lek
s
ei Iupinov
Make
P
ME tuning logic more readable
commit
|
commitdiff
|
tree
2017-10-27
Aleksei Iup
i
nov
Remove u
n
used PME grid dump debug
f
uncti
o
ns
commit
|
commitdiff
|
tree
2017-10-27
Aleksei Iupinov
Replace a few
a
sserts with GM
X
_ASSERT's
commit
|
commitdiff
|
tree
2017-10-27
Aleksei Iu
p
inov
Remo
v
e d
e
funct
PM
E
i
n
i
t
ializati
o
n error c
o
de return
commit
|
commitdiff
|
tree
2017-10-24
Al
e
ksei Iu
p
in
o
v
Remove duplicate/ou
t
dated fun
c
t
ion d
e
clara
t
ion
commit
|
commitdiff
|
tree
2017-10-24
Al
e
ksei Iupinov
M
ove commrec d
u
ty c
h
ecking into simple g
e
tter
s
commit
|
commitdiff
|
tree
2017-10-23
Aleksei
I
upinov
Correct the page alloc
a
tor de
s
cription
commit
|
commitdiff
|
tree
2017-10-22
Aleksei Iupinov
Change PME GPU
g
ath
e
r reduct
i
on argum
e
n
t
from boolean
.
.
.
commit
|
commitdiff
|
tree
2017-10-21
A
l
e
ksei Iupin
o
v
Ad
d
calls
t
o the PME
GPU stages
commit
|
commitdiff
|
tree
2017-10-13
Aleksei Iupin
o
v
Relax PM
E
splin
e
compu
t
a
t
i
o
n
tolerance in d
o
uble precis
i
on
.
.
.
commit
|
commitdiff
|
tree
2017-10-12
Aleksei
I
up
i
nov
R
e
move useles
s
extern
C
UDA t
e
xture ref
e
r
e
n
ce decla
r
ations
.
.
.
commit
|
commitdiff
|
tree
2017-10-12
Aleksei Iupinov
R
e
v
ert "Drop
NB_ from GMX_CU
D
A_NB_SINGLE_COMPILATION_UNIT
.
.
.
commit
|
commitdiff
|
tree
2017-10-11
Aleksei Iupino
v
Fix clang w
a
rnings f
o
r P
M
E CUDA kernels
commit
|
commitdiff
|
tree
2017-10-11
Ale
k
sei I
u
pinov
Relax PME solving test complex grid tole
r
ance
commit
|
commitdiff
|
tree
2017-10-11
Aleks
e
i I
u
p
inov
CUDA 9/Volta support for PME
commit
|
commitdiff
|
tree
2017-10-11
Aleksei Iupin
o
v
PME solv
i
ng - CUDA kernel + unit te
s
ts
commit
|
commitdiff
|
tree
2017-10-11
Aleksei
I
u
pinov
PME force gathering - CUDA ker
n
e
l
+ unit t
e
sts
commit
|
commitdiff
|
tree
2017-10-11
Aleksei Iu
p
in
o
v
Drop NB_ from GMX
_
CUDA_NB
_
SINGLE_
C
OMPILATI
O
N_U
N
I
T
cmake
.
.
.
commit
|
commitdiff
|
tree
2017-10-11
A
lekse
i
Iupinov
PME spli
n
e+spread CUDA
kernel a
n
d unit test
s
commit
|
commitdiff
|
tree
2017-10-09
Aleksei Iupinov
Remove some u
n
necessary i
n
cludes fr
o
m PME
commit
|
commitdiff
|
tree
2017-10-09
Al
e
ksei
I
u
pinov
PME GPU/CU
D
A data f
r
amework
.
commit
|
commitdiff
|
tree
2017-10-06
Aleksei I
u
pinov
Add ti
m
i
n
g
a
ccumula
t
io
n
c
a
pabil
i
ty
i
nto GpuRegionTi
m
e
r
commit
|
commitdiff
|
tree
2017-10-04
A
le
k
sei
I
upinov
R
e
move
G
PU
t
iming functions supers
e
ded by GpuRegionTime
r
commit
|
commitdiff
|
tree
2017-10-04
Aleksei
Iu
p
inov
Add G
p
u
Regi
o
nTimer class
commit
|
commitdiff
|
tree
2017-10-03
Aleksei Iupinov
Bring CUDA texture g
e
tters documentat
i
o
n up-to-date
commit
|
commitdiff
|
tree
2017-10-03
Aleksei Iupinov
Template/move CUDA texture
c
leanup co
d
e from NB CUDA
.
.
.
commit
|
commitdiff
|
tree
2017-10-03
Aleksei Iup
i
nov
Add WinAPI page
s
ize q
u
ery
f
or a
l
locator purposes
commit
|
commitdiff
|
tree
2017-09-26
Al
e
ksei Iupinov
Move CUDA texture setup code from NB CUDA module to
.
.
.
commit
|
commitdiff
|
tree
2017-09-22
Alekse
i
I
upinov
Template the CUDA tex
t
u
re setup
c
ode
o
n raw val
u
e type
T
commit
|
commitdiff
|
tree
2017-09-21
Aleksei Iupinov
Eliminate u
n
us
e
d
C
oulom
b
correct
i
on table siz
e
c
o
ulomb_tab_si
z
e
commit
|
commitdiff
|
tree
2017-09-21
Al
e
k
s
ei
I
upinov
Eliminate dupl
i
cate CUDA textu
r
e set
u
p code
commit
|
commitdiff
|
tree
2017-09-18
Aleksei Iupinov
Ski
p
GPU reallocation of an empty non-local pairlist
commit
|
commitdiff
|
tree
2017-09-14
Alekse
i
I
upinov
Fix non-SIMD build failing
commit
|
commitdiff
|
tree
2017-09-12
Ale
k
sei I
u
pino
v
Prevent re
f
erence XML reader segfault on null
p
tr error
.
.
.
commit
|
commitdiff
|
tree
2017-09-04
Aleksei Iupi
n
ov
Merge "Merge branch rele
a
se-5-
1
in
t
o release-
2
016
"
.
.
.
commit
|
commitdiff
|
tree
2017-08-31
Aleksei I
u
pinov
Bring b
a
ck space
l
ost in commit e
4
3e83bf
commit
|
commitdiff
|
tree
2017-08-29
Aleksei I
u
pinov
Remove leftover fun
c
tio
n
decla
r
a
tion
commit
|
commitdiff
|
tree
2017-08-29
A
l
eksei I
u
pinov
Fix typ
o
commit
|
commitdiff
|
tree
2017-08-29
Aleksei
I
upinov
Allow passing opt
i
onal w
i
dth argument
i
nto C
U
D
A
shuffle
.
.
.
commit
|
commitdiff
|
tree
2017-08-29
Alekse
i
I
u
pinov
Adjust PME L
J
solver
t
est input
c
oeffic
i
ent
commit
|
commitdiff
|
tree
2017-08-22
Aleks
e
i Iupi
n
ov
Separate PME spre
a
d and ga
t
her wallcyc
l
e c
o
unters
commit
|
commitdiff
|
tree
2017-08-21
Aleks
e
i
Iupin
o
v
PME solvin
g
tests
commit
|
commitdiff
|
tree
2017-08-17
A
l
eksei Iupinov
Me
r
ge "Merge b
r
anch release-5-1 in
t
o rele
a
se-
2
0
1
6"
.
.
.
commit
|
commitdiff
|
tree
2017-06-30
Aleksei
Iu
p
inov
Remo
v
e outdated cma
k
e
n
vc
c
l
og
i
c
commit
|
commitdiff
|
tree
2017-06-12
Aleksei Iupinov
Store a physical no
d
e communi
c
ato
r
in t_commrec
commit
|
commitdiff
|
tree
2017-03-17
Al
e
ksei I
u
pinov
Fix dereferenci
n
g nullptr in PME solv
e
work
destruc
t
or
commit
|
commitdiff
|
tree
2017-03-03
A
le
k
sei Iupinov
Remov
e
ou
t
dated CUDA version
c
heck
commit
|
commitdiff
|
tree
2017-02-21
Aleks
e
i Iupinov
R
em
o
ve
unused function cu_synchstrea
m
_
atdat()
commit
|
commitdiff
|
tree
2017-02-09
Aleksei Iupinov
Add initialization to
dvd
l
amb
d
a in bon
d
ed force
s
t
e
sts
commit
|
commitdiff
|
tree
2017-02-09
Ale
k
s
e
i Iupinov
Fix typo (Dihe
d
arl ->
D
ihed
r
al)
commit
|
commitdiff
|
tree
2017-02-08
A
l
eks
e
i
I
upin
o
v
PME force gather
i
ng tests
commit
|
commitdiff
|
tree
2017-02-08
A
l
e
k
sei
I
upinov
Fix invalid
triclinic
box in th
e
PME test d
a
t
a
commit
|
commitdiff
|
tree
2017-01-24
A
l
eksei Iupinov
PME spline c
o
mputation an
d
cha
r
g
e spreading tests
commit
|
commitdiff
|
tree
2017-01-24
Aleksei Iupino
v
Add
const
qualifier
t
o some PME spread ar
g
uments
commit
|
commitdiff
|
tree
2017-01-19
Aleks
e
i I
u
pinov
Simp
l
if
y
g
mx_c
o
unt_gpu_dev_u
n
i
q
ue()
commit
|
commitdiff
|
tree
2017-01-19
Aleksei Iup
i
nov
PME
B
-
Splin
e
moduli c
o
mputation un
i
t tes
t
commit
|
commitdiff
|
tree
2017-01-05
Aleksei
I
upi
n
o
v
F
ix comp
i
lation with CMAKE_CXX_FLAGS=
"
-Wall -Werror"
commit
|
commitdiff
|
tree
2016-12-22
Aleks
e
i Iupinov
Remove unuse
d
member thread_one
from the P
M
E spline
.
.
.
commit
|
commitdiff
|
tree
2016-12-05
Aleksei Iupi
n
o
v
S
top
i
ncluding pa
r
allel_3dff
t
.
h
in he
a
ders
commit
|
commitdiff
|
tree
2016-12-01
A
lekse
i
Iupinov
Move
GPU assignment fu
n
ctions
i
n
to a separate file
commit
|
commitdiff
|
tree
2016-11-21
Aleksei Iup
i
nov
Move
h
ardcode
d
P
ME grid indexing con
s
tants int
o
header
commit
|
commitdiff
|
tree
2016-11-01
Aleksei Iupino
v
Remo
v
e
imatr
i
x ty
p
e
a
nd relat
e
d unused/erroneou
s
code
commit
|
commitdiff
|
tree
2016-10-24
Aleksei Iu
p
inov
Treat CUDA files as C++ during
c
ppcheck
commit
|
commitdiff
|
tree
2016-10-10
Aleksei Iupinov
F
i
x trivi
a
l
P
ME
memory l
e
a
ks
commit
|
commitdiff
|
tree
2016-09-15
A
leksei
Iup
i
nov
Move the PME Ewald
c
o
e
ffi
c
ients to the PME structure
commit
|
commitdiff
|
tree
2016-09-10
Al
e
k
sei Iupi
n
ov
Fix PME dat
a
destr
u
ct
o
r not be
i
ng called
commit
|
commitdiff
|
tree