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Mention gmx_install_headers() in the developer manual
2017-11-24
A
leksei Iupinov
Mention
g
m
x
_
inst
a
ll_headers() in the developer
m
an
u
al
commit
|
commitdiff
|
tree
2017-11-24
Al
e
ksei
I
u
pinov
Make F
F
T real-space grid use CUDA pin
n
ing
f
or mixe
d
.
.
.
commit
|
commitdiff
|
tree
2017-11-24
Aleks
e
i Iu
p
inov
Pin coordin
a
te
s
, for
c
es an
d
charges for PME on G
P
U
commit
|
commitdiff
|
tree
2017-11-21
Ale
k
sei Iupin
o
v
Fix CUDA re
l
ease b
u
ild warning
commit
|
commitdiff
|
tree
2017-11-21
A
l
ek
s
ei Iupinov
Fix pinned mem
o
ry status c
h
e
cker tests
commit
|
commitdiff
|
tree
2017-11-18
Al
e
ksei
I
upinov
A
s
ynchro
n
ous CUD
A
transfe
r
s
a
re
asserted
to alw
a
ys
.
.
.
commit
|
commitdiff
|
tree
2017-11-17
A
le
k
sei Iupinov
Make gpu_utils-test build
w
ith GMX_CLANG_CUDA
commit
|
commitdiff
|
tree
2017-11-15
Aleks
e
i Iupinov
R
en
a
me and expose "
g
ene
r
ic" GPU memory transfer
functions
commit
|
commitdiff
|
tree
2017-11-09
A
leksei
Iupinov
Ren
a
me synchronous GPU tran
s
f
e
r f
u
nctio
n
s to
m
a
t
ch
.
.
.
commit
|
commitdiff
|
tree
2017-11-02
Ale
k
s
e
i
Iupinov
Replac
e
math
.
h
by
cmath i
n
cl
u
des
in c
p
p
f
iles
commit
|
commitdiff
|
tree
2017-11-01
Aleksei Iupinov
R
e
move
u
nused PME GPU declar
a
tions
commit
|
commitdiff
|
tree
2017-11-01
Ale
k
sei Iupinov
M
ove pme_gpu_fi
n
is
h
_computa
t
i
o
n() document
a
tion to
.
.
.
commit
|
commitdiff
|
tree
2017-11-01
A
lek
s
ei Iupinov
F
ix erroneous PME GP
U
"step" namings
commit
|
commitdiff
|
tree
2017-11-01
Al
e
ksei Iupi
n
ov
Si
m
plify PM
E
GP
U
synchronization code
commit
|
commitdiff
|
tree
2017-10-31
Aleksei Iupin
o
v
Reuse
ep
b
cXY
l
ogic
commit
|
commitdiff
|
tree
2017-10-30
Aleksei Iupinov
F
ix refer
e
nce mode
build unu
s
ed
function w
a
rning
s
commit
|
commitdiff
|
tree
2017-10-30
Ale
k
s
e
i Iupinov
Br
i
ng
PME
GPU/CUDA internal structure name
s
to Cam
e
lCa
s
e
commit
|
commitdiff
|
tree
2017-10-30
Aleksei I
u
p
i
nov
Use new/delete for gmx_pme_t
commit
|
commitdiff
|
tree
2017-10-30
Aleksei Iupi
n
ov
S
im
p
lify PME data handling in runner
commit
|
commitdiff
|
tree
2017-10-29
Aleksei Iupinov
Make PME tunin
g
log
i
c more readable
commit
|
commitdiff
|
tree
2017-10-27
Aleksei
Iupinov
Remo
v
e unu
s
ed PM
E
grid dump
d
e
bug
fun
c
tions
commit
|
commitdiff
|
tree
2017-10-27
Alek
s
ei I
u
pinov
R
epla
c
e a f
e
w
asserts with
G
M
X
_
ASSE
R
T'
s
commit
|
commitdiff
|
tree
2017-10-27
Aleksei I
u
pinov
R
e
mo
v
e
d
e
fun
c
t PME initialization error
c
ode retu
r
n
commit
|
commitdiff
|
tree
2017-10-24
Alek
s
e
i Iupi
n
ov
Remove duplica
t
e/outdated fu
n
ctio
n
decl
a
r
ati
o
n
commit
|
commitdiff
|
tree
2017-10-24
Ale
k
s
e
i Iupino
v
Mov
e
com
m
rec duty chec
k
ing
i
nto
s
imple get
t
er
s
commit
|
commitdiff
|
tree
2017-10-23
Aleksei Iupinov
Correct th
e
page allocator descripti
o
n
commit
|
commitdiff
|
tree
2017-10-22
Aleksei Iupinov
Change PME
GPU gather re
d
uction ar
g
ument
f
rom
boolean
.
.
.
commit
|
commitdiff
|
tree
2017-10-21
A
lek
s
ei Iu
p
i
n
ov
Add calls to the PM
E
GPU stages
commit
|
commitdiff
|
tree
2017-10-13
Aleksei Iu
p
ino
v
Relax PME spline com
p
u
ta
t
ion
toler
a
n
c
e
in double precision
.
.
.
commit
|
commitdiff
|
tree
2017-10-12
Aleksei I
u
pino
v
Remove
u
sele
s
s extern CUDA tex
t
ure ref
e
rence d
e
clarations
.
.
.
commit
|
commitdiff
|
tree
2017-10-12
A
lek
s
ei I
u
pinov
Revert
"
Drop NB_ from GMX_CUDA_NB
_
SINGLE_COM
P
ILATION_
U
NIT
.
.
.
commit
|
commitdiff
|
tree
2017-10-11
Aleks
e
i Iupi
n
ov
F
ix clang warnings
for PME CUDA kernels
commit
|
commitdiff
|
tree
2017-10-11
Al
e
ksei Iupinov
Rel
a
x
PME solving
t
e
st
comple
x
g
rid toleranc
e
commit
|
commitdiff
|
tree
2017-10-11
Alek
s
ei Iupinov
CUDA 9
/
Vo
l
ta s
u
pp
o
rt for PME
commit
|
commitdiff
|
tree
2017-10-11
Aleks
e
i
Iupino
v
PME solving
-
CUDA kernel
+
unit te
s
ts
commit
|
commitdiff
|
tree
2017-10-11
Alek
s
e
i Iupinov
PM
E
forc
e
gathering - CUDA kernel + unit
tests
commit
|
commitdiff
|
tree
2017-10-11
Aleksei
I
upinov
Drop NB_
f
rom
GMX_C
U
DA_NB_S
I
N
G
LE_COMPILATION_UNIT cmake
.
.
.
commit
|
commitdiff
|
tree
2017-10-11
Aleksei Iupi
n
ov
PME
s
pl
i
ne+spread CUDA kernel and unit tests
commit
|
commitdiff
|
tree
2017-10-09
A
l
eksei Iupinov
Rem
o
ve s
o
me un
n
ece
s
sary includes from
P
ME
commit
|
commitdiff
|
tree
2017-10-09
Aleksei Iupino
v
PME
GPU/C
U
DA
data fram
e
wo
r
k
.
commit
|
commitdiff
|
tree
2017-10-06
A
l
ekse
i
Iupinov
A
dd timing accumulation capabilit
y
into
GpuRegio
n
Timer
commit
|
commitdiff
|
tree
2017-10-04
Aleksei Iupinov
Re
m
ov
e
G
PU t
i
ming functions
su
p
ersed
e
d by GpuRegionTimer
commit
|
commitdiff
|
tree
2017-10-04
A
l
eksei Iup
i
n
o
v
A
d
d GpuRegio
n
Timer class
commit
|
commitdiff
|
tree
2017-10-03
Aleksei Iupinov
Br
i
ng CUDA t
e
xture gette
r
s
documentation
u
p
-
to-date
commit
|
commitdiff
|
tree
2017-10-03
Al
e
ksei Iupinov
Template/
m
ove CUD
A
textur
e
cleanup code f
r
o
m NB CUDA
.
.
.
commit
|
commitdiff
|
tree
2017-10-03
Alek
s
e
i
I
up
i
nov
Add
W
inAPI p
a
ge
s
ize query for allocator
p
urpose
s
commit
|
commitdiff
|
tree
2017-09-26
Aleks
e
i
Iupinov
M
o
ve CUDA texture setup
code from NB CUDA module to
.
.
.
commit
|
commitdiff
|
tree
2017-09-22
Aleksei Iupi
n
ov
Template the CU
D
A texture
setup code on raw
v
a
l
ue ty
p
e T
commit
|
commitdiff
|
tree
2017-09-21
Alek
s
ei Iupi
n
o
v
Eli
m
in
a
te unused
C
oulo
m
b
c
o
r
rection table
size c
o
ulom
b
_tab_size
commit
|
commitdiff
|
tree
2017-09-21
Aleksei Iu
p
inov
El
i
minate dupli
c
ate CUDA
tex
t
ur
e
setup code
commit
|
commitdiff
|
tree
2017-09-18
Aleksei Iupin
o
v
S
ki
p
GPU r
e
all
o
cati
o
n of an empty non-local pairlist
commit
|
commitdiff
|
tree
2017-09-14
A
l
e
ksei
Iupi
n
ov
Fix non-SIMD build failing
commit
|
commitdiff
|
tree
2017-09-12
Aleksei Iupinov
Prevent
reference XML read
e
r segfault on nullptr er
r
or
.
.
.
commit
|
commitdiff
|
tree
2017-09-04
Aleksei Iupinov
Mer
g
e "Merge b
r
anch release
-
5
-
1 i
n
to rel
e
ase-2016"
.
.
.
commit
|
commitdiff
|
tree
2017-08-31
Alekse
i
I
u
pi
n
ov
Bring back space lost in commit e43
e
83bf
commit
|
commitdiff
|
tree
2017-08-29
Al
e
ksei Iupinov
Remove
l
eftover function declaration
commit
|
commitdiff
|
tree
2017-08-29
A
leksei Iupinov
Fix typo
commit
|
commitdiff
|
tree
2017-08-29
Alek
s
ei I
u
p
i
nov
A
llow pa
s
sing
optiona
l
width argum
e
nt into CUDA shu
f
f
le
.
.
.
commit
|
commitdiff
|
tree
2017-08-29
Aleksei Iupinov
Adjust PME
LJ
s
olver
te
s
t
inpu
t
coefficient
commit
|
commitdiff
|
tree
2017-08-22
Aleks
e
i
I
upinov
Se
p
arate PME sp
r
ead
and gather w
a
llcycle cou
n
ters
commit
|
commitdiff
|
tree
2017-08-21
Aleks
e
i Iupino
v
PME solvin
g
tes
t
s
commit
|
commitdiff
|
tree
2017-08-17
Aleksei
I
upinov
Merg
e
"Merge
branch re
l
ease-5-1
i
n
to r
e
lease-2016"
.
.
.
commit
|
commitdiff
|
tree
2017-06-30
A
l
ek
s
ei Iupin
o
v
Remove o
u
tdated cmake
n
v
cc logic
commit
|
commitdiff
|
tree
2017-06-12
Alekse
i
Iupinov
Store a physical node
c
ommunicator in t_commr
e
c
commit
|
commitdiff
|
tree
2017-03-17
Al
e
ksei Iupinov
F
i
x dereferencing nu
l
lptr in P
M
E
solve work dest
r
u
c
tor
commit
|
commitdiff
|
tree
2017-03-03
Aleksei Iupinov
Remove o
u
t
d
ated CUDA
v
er
s
ion c
h
e
c
k
commit
|
commitdiff
|
tree
2017-02-21
Aleksei Iup
i
nov
Remove unused function cu_
s
yn
c
hstr
e
am_atd
a
t()
commit
|
commitdiff
|
tree
2017-02-09
Aleks
e
i Iupino
v
Add
i
nitialization to dvdl
a
mbda in bon
d
ed forces tests
commit
|
commitdiff
|
tree
2017-02-09
Alekse
i
Iupin
o
v
Fix typ
o
(Diheda
r
l
-
>
Dihedral)
commit
|
commitdiff
|
tree
2017-02-08
Aleksei Iupino
v
PME force
gathering tests
commit
|
commitdiff
|
tree
2017-02-08
Aleksei Iupinov
Fix
i
nvalid triclinic box in the PME test da
t
a
commit
|
commitdiff
|
tree
2017-01-24
Aleksei
Iupin
o
v
PME
s
pline compu
t
a
t
ion and charge spreading tests
commit
|
commitdiff
|
tree
2017-01-24
Aleksei Iupinov
A
dd con
s
t
qualifier to some PM
E
sp
r
ead
arguments
commit
|
commitdiff
|
tree
2017-01-19
Aleksei Iupinov
Simpli
f
y gmx_cou
n
t
_
gpu
_
dev_unique()
commit
|
commitdiff
|
tree
2017-01-19
A
leksei Iupi
n
ov
PME B-Spline moduli computation
u
nit test
commit
|
commitdiff
|
tree
2017-01-05
Alekse
i
Iupinov
Fix comp
i
lation with CMAKE
_
C
XX_FLAGS="-Wa
l
l -W
e
rror"
commit
|
commitdiff
|
tree
2016-12-22
Al
e
k
sei Iu
p
i
no
v
Remove unused
m
ember
t
hread_one from
t
he PME splin
e
.
.
.
commit
|
commitdiff
|
tree
2016-12-05
A
l
eksei Iupinov
Sto
p
includ
i
n
g paral
l
e
l
_3dff
t
.
h in header
s
commit
|
commitdiff
|
tree
2016-12-01
Aleksei Iupinov
Move GP
U
a
s
signment
functions into a separ
a
te file
commit
|
commitdiff
|
tree
2016-11-21
Aleksei Iupino
v
Move hardcoded PME gr
i
d indexing constants into heade
r
commit
|
commitdiff
|
tree
2016-11-01
A
l
eksei
I
upino
v
Remove i
m
atrix typ
e
and relat
e
d
u
nused/erroneous co
d
e
commit
|
commitdiff
|
tree
2016-10-24
Aleks
e
i Iupinov
Trea
t
CUDA files as C++ dur
i
ng c
p
pcheck
commit
|
commitdiff
|
tree
2016-10-10
A
l
eksei
Iu
p
inov
F
i
x trivial PME m
e
mory leaks
commit
|
commitdiff
|
tree
2016-09-15
Aleks
e
i
Iupinov
Move the PME Ewald coeffi
c
i
ents to the PME structure
commit
|
commitdiff
|
tree
2016-09-10
Aleksei Iupino
v
Fi
x
PME data
d
e
s
tr
u
c
t
or
n
o
t being called
commit
|
commitdiff
|
tree