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Remove source file that is no longer in use
2020-11-09
Artem Zh
m
urov
Remove
s
o
u
rce file that is no lo
n
g
e
r in use
commit
|
commitdiff
|
tree
2020-11-06
Arte
m
Z
h
mur
o
v
Fix doxy
g
en
commen
t
s forma
t
tig in update
.
h
commit
|
commitdiff
|
tree
2020-11-03
A
r
te
m
Z
h
m
urov
Make th
e
message why
G
PU bondeds are not
a
v
a
ilable
.
.
.
commit
|
commitdiff
|
tree
2020-10-27
Artem
Zhmurov
Remove unused
velocity scalin
g
enum valu
e
commit
|
commitdiff
|
tree
2020-10-26
Artem
Zhmurov
Clear constraints RMSD values
u
pon doma
i
ns reset
commit
|
commitdiff
|
tree
2020-10-22
Artem Zhmuro
v
Introduce in
t
ermedia
t
e vari
a
ble so
t
hat compiler
wil
l
.
.
.
commit
|
commitdiff
|
tree
2020-10-22
Artem Zhmurov
F
ix
fo
r
mattin
g
of t
h
e au
t
h
ors list
commit
|
commitdiff
|
tree
2020-10-12
Artem Z
h
m
uro
v
F
i
x
th
e
see
d
ing o
f
PRNG when it is use
d
i
nstea
d
of RG
commit
|
commitdiff
|
tree
2020-10-09
A
r
t
e
m Zhmuro
v
Cool quote picking can fre
e
ze when ha
r
dware ra
n
dom
.
.
.
commit
|
commitdiff
|
tree
2020-10-08
A
rtem Zhmurov
Add A
n
drey Alekseenko
to the
list of autho
r
s
commit
|
commitdiff
|
tree
2020-10-06
A
r
te
m
Zhmurov
Remove unuse
d
c
anComputeOnGpu(
.
.
.
) fu
n
ction
f
rom device
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Arte
m
Zhmurov
Simplify GPU usage decision function s
i
gnatures
commit
|
commitdiff
|
tree
2020-10-06
Artem Zh
m
ur
o
v
Use n
e
w G
P
U
infrastr
u
ctu
r
e in MDL
i
b tes
t
s
commit
|
commitdiff
|
tree
2020-10-01
Artem Zhmurov
Ad
d
miss
i
ng in
c
lude into the tests comparison
h
elpe
r
commit
|
commitdiff
|
tree
2020-09-30
A
r
t
e
m
Zh
m
urov
R
e
s
t
ore d
e
stru
c
tor for GpuTest
a
n
d
gmx_
h
w_info_t
commit
|
commitdiff
|
tree
2020-09-29
A
r
tem Zhmur
o
v
D
o
n't
u
se fah_fs
y
nc
commit
|
commitdiff
|
tree
2020-09-29
Artem Zhmurov
Remove tw
o
-sta
g
e initi
a
lization in DeviceStream
commit
|
commitdiff
|
tree
2020-09-28
Artem Zhmurov
add d
e
t
e
ction of CPX 530
0
w/ 2FMAs
commit
|
commitdiff
|
tree
2020-09-21
A
r
t
em Z
h
murov
Do not run
Pinned
M
e
m
oryCheckerTest
w
hen the
r
e are no
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Artem Zhmurov
Move the message to th
e
deprEcation-p
o
licy file
commit
|
commitdiff
|
tree
2020-09-20
Arte
m
Zhmurov
Set active device when
t
h
e d
e
vi
c
e stream ma
n
ag
e
r
is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Ar
t
e
m Zhmurov
Allo
w
using old e
n
vironment variables, but print depreca
t
ion
.
.
.
commit
|
commitdiff
|
tree
2020-09-17
Artem
Zhmuro
v
Rem
o
v
e t
h
e CPU hardware c
o
ntext from the gen
e
r
al
l
ist
.
.
.
commit
|
commitdiff
|
tree
2020-09-15
Artem
Z
h
m
urov
Use co
m
m
o
n device context head
e
r f
o
r OpenCL
commit
|
commitdiff
|
tree
2020-09-15
Artem Z
h
murov
Fix VSite out of r
a
nge erro
r
m
essa
g
e
commit
|
commitdiff
|
tree
2020-09-14
Ar
t
em Zhmurov
Use
c
o
m
mon device context h
e
ader for OpenCL
commit
|
commitdiff
|
tree
2020-09-11
Arte
m
Zhmurov
Define stubs for GPU data structures
i
n
SYCL
to make
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Artem Zhmurov
Use common
de
v
ice context hea
d
er for OpenC
L
commit
|
commitdiff
|
tree
2020-09-10
A
rtem
Z
hmurov
Use device information object instead of id when performin
g
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Artem
Z
hmurov
Unify
more
f
unctions i
n
CUDA an
d
OpenCL implementations
.
.
.
commit
|
commitdiff
|
tree
2020-09-09
Art
e
m
Zhmur
o
v
Resto
r
e GM
X
_FO
R
CE_UPD
A
TE_DEF
A
ULT_G
P
U envir
o
nme
n
t varible
.
.
.
commit
|
commitdiff
|
tree
2020-09-07
A
r
tem Zhmurov
Remove in-bod
y
comment
f
r
om init_forcerec(
.
.
.
) function
commit
|
commitdiff
|
tree
2020-09-07
Artem Zhmurov
Fix
clang
-
format
commit
|
commitdiff
|
tree
2020-09-07
A
r
tem
Zh
m
urov
A
cces
s
t
h
e device st
a
tus directly, re
m
ov
e
the getter
commit
|
commitdiff
|
tree
2020-08-24
Artem Zh
m
u
r
o
v
Move GPU devices management into h
a
rdware subfol
d
er
commit
|
commitdiff
|
tree
2020-08-14
Ar
t
em Zh
m
u
rov
Fix DeviceStreamManager tests
commit
|
commitdiff
|
tree
2020-07-29
Artem Zhmurov
Revert c+
+
-17 fea
t
ures t
h
at are
not
supported
b
y
CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-29
A
r
t
e
m
Zhmurov
Revert
c++
-
1
7
features that
a
r
e not supported by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
Artem Zhmurov
Fix c
l
ang-t
i
dy warning
commit
|
commitdiff
|
tree
2020-07-15
Artem Z
h
m
u
ro
v
F
i
x
the suspicious string literal erro
r
i
n
GPU status
.
.
.
commit
|
commitdiff
|
tree
2020-07-07
Artem Zhmurov
M
a
ke cl_nbparam into
a struct
commit
|
commitdiff
|
tree
2020-06-26
A
rtem Zhmurov
Make h
o
lder for si
m
ulation configuration
commit
|
commitdiff
|
tree
2020-06-25
Artem Z
h
murov
Make c
l
_nbparam in
t
o a struc
t
commit
|
commitdiff
|
tree
2020-06-24
Artem Zh
m
u
rov
F
ix
minor nit-pick
s
commit
|
commitdiff
|
tree
2020-06-22
Art
e
m Zh
m
urov
Remove DeviceStream include from GPU t
r
a
it
s
commit
|
commitdiff
|
tree
2020-06-16
Artem Zhmurov
Add mi
s
sing
e
nd-of-line in the GP
U
update assignment
.
.
.
commit
|
commitdiff
|
tree
2020-06-12
Artem Zhmurov
Replace c
o
mpile_cpp_
a
s_c
u
da(
.
.
.
) wi
t
h CUDA
runtime
.
.
.
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmurov
M
ake SD stuff priva
t
e
for update
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmurov
M
a
ke SD stuff private f
o
r upda
t
e
.
cp
p
commit
|
commitdiff
|
tree
2020-06-08
Artem Zhmurov
Mov
e
const
r
aints related
logi
c
to
constr
a
ints f
i
l
e
commit
|
commitdiff
|
tree
2020-06-08
Artem Zhmu
r
ov
Unify VdW and
E
lectrostatic
kernel enumerations in
.
.
.
commit
|
commitdiff
|
tree
2020-06-05
Artem Z
h
m
u
r
ov
Move
c
alcu
l
a
t
ion of
k
i
netic energy to md_suppo
r
t
commit
|
commitdiff
|
tree
2020-06-05
Arte
m
Z
hmuro
v
Make a error message l
e
ss confusin
g
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmurov
M
ake a err
o
r mess
a
g
e
less
confusing
commit
|
commitdiff
|
tree
2020-06-04
A
r
tem
Zhm
u
r
ov
Update the re
l
ease
no
t
es
commit
|
commitdiff
|
tree
2020-06-04
Artem Zh
m
ur
o
v
Cool quote
commit
|
commitdiff
|
tree
2020-05-29
Artem Zhmurov
Unify initialization of GPU and
C
P
U
SET
T
L
E
commit
|
commitdiff
|
tree
2020-05-26
A
rtem Zhmurov
Remo
v
e
the
d
epe
n
d
e
n
ce o
n
C
onstraints
object on t_mdat
o
ms
commit
|
commitdiff
|
tree
2020-05-25
Artem Z
h
m
u
r
o
v
Remove depend
e
nce on
t_mdat
o
ms from GP
U
v
e
r
s
ion of
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
Artem Zhmurov
Remove depe
n
dence on t_mdat
o
m
s
from pull cod
e
commit
|
commitdiff
|
tree
2020-05-22
Ar
t
em Zhmurov
Remov
e
dep
e
nden
c
e of c
o
n
s
traints on t
_
mdatoms
commit
|
commitdiff
|
tree
2020-05-22
Arte
m
Z
h
murov
Remove dependence of constraints
on t_mdatom
s
commit
|
commitdiff
|
tree
2020-05-15
Artem Zhmurov
Unify CUDA and OpenCL
l
o
o
kup-table
c
r
eation
commit
|
commitdiff
|
tree
2020-05-11
A
r
tem
Z
hmu
r
ov
R
emove t
h
e duplicating n
o
te from
t
he release notes
commit
|
commitdiff
|
tree
2020-05-11
Art
e
m Z
h
muro
v
Unify CUD
A
a
nd Ope
n
CL lookup-
t
able creation
commit
|
commitdiff
|
tree
2020-05-05
Artem Zhmu
r
ov
Unify CUDA and OpenCL lookup-t
a
bl
e
crea
t
i
on
commit
|
commitdiff
|
tree
2020-05-04
Artem Zhmuro
v
Un
i
fy CUDA
a
nd Open
C
L lookup-tabl
e
creation
commit
|
commitdiff
|
tree
2020-04-29
Ar
t
em Zhmurov
F
ix the number
o
f steps
check when che
c
kpo
i
nt is l
o
aded
commit
|
commitdiff
|
tree
2020-04-27
Artem Zhmurov
Fix the removal
of COM velocity i
n
case of GPU upd
a
te
commit
|
commitdiff
|
tree
2020-04-27
Ar
t
em Zhmurov
Move P
B
C setup out of the
l
aunchKernel(
.
.
.
) in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-04-20
Artem
Z
hmu
r
ov
Fix
the number of steps c
h
eck
wh
e
n checkpoint
i
s loaded
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmurov
New cool quo
t
e
commit
|
commitdiff
|
tree
2020-04-16
Arte
m
Zhmurov
Unify CUDA and OpenCL lookup
-
tabl
e
creation
commit
|
commitdiff
|
tree
2020-03-25
Artem Zhmu
r
ov
M
ake use of the
D
eviceStrea
m
Manager
commit
|
commitdiff
|
tree
2020-03-23
Artem Zhmurov
In
t
roduce De
v
iceStre
a
mMa
n
ager
commit
|
commitdiff
|
tree
2020-03-20
Artem Zhmurov
Add
O
pe
n
CL err
o
r
r
eporting to
G
PU
r
egi
o
n timer
commit
|
commitdiff
|
tree
2020-03-20
A
rte
m
Zhmurov
Small fixes to the De
v
i
ceStream
commit
|
commitdiff
|
tree
2020-03-19
Artem Zhmurov
St
o
r
e
DeviceInf
o
rm
a
t
ion ins
i
de
t
he De
v
i
c
eContext clas
s
commit
|
commitdiff
|
tree
2020-03-19
Artem Zhmurov
Pass DeviceConte
x
t
instead of GPU runtime data
when
.
.
.
commit
|
commitdiff
|
tree
2020-03-18
Artem
Z
h
murov
Make
some d
o
xygen
e
r
r
ors m
o
re clear
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmuro
v
C
ombin
e
ini
t
ializa
t
ion rout
i
nes for GPUs ass
i
gned to
.
.
.
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
Remove stream from GPU
kerne
l
launc
h
config
commit
|
commitdiff
|
tree
2020-03-13
Artem
Z
h
murov
Use Devi
c
eSt
r
eam init(
.
.
.
) funct
i
on to c
r
eate streams
commit
|
commitdiff
|
tree
2020-03-13
Art
e
m
Z
hmurov
Make Dev
i
ceS
t
ream into a
c
lass
commit
|
commitdiff
|
tree
2020-03-11
Arte
m
Zhmurov
Fix
t
he post-sub
m
it failures
commit
|
commitdiff
|
tree
2020-03-11
Artem Zh
m
urov
T
ake over man
a
gement of OpenCL
c
ontext from PME and
.
.
.
commit
|
commitdiff
|
tree
2020-03-10
Arte
m
Zhmur
o
v
Use ini
t
(
.
.
) fu
n
ction to build
D
eviceContext
commit
|
commitdiff
|
tree
2020-03-09
A
rtem Zhmu
r
ov
Make De
v
ice
C
ontext into a proper class
commit
|
commitdiff
|
tree
2020-03-05
Artem Zhmurov
Finalize
ren
a
m
i
ng of bEnerVir to compute
E
n
ergyAndVirial
commit
|
commitdiff
|
tree
2020-03-04
Artem Zh
m
u
rov
Do not count PM
E
only rank
w
hen init
i
a
l
izing N
B
NXM
commit
|
commitdiff
|
tree
2020-03-03
Artem Z
h
murov
M
ove the PmePPCommGpu initia
l
i
zation from forcere
c
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
A
r
tem Zhmurov
Upd
a
te
t
he message on whether
u
pdat
e
and constr
a
ints
.
.
.
commit
|
commitdiff
|
tree
2020-02-25
Artem Zhmu
r
ov
Fix th
e
RVec to flo
a
t3 co
n
version test
commit
|
commitdiff
|
tree
2020-02-22
Artem Zhmurov
Add miss
i
n
g header and
disa
b
le failing t
e
st
commit
|
commitdiff
|
tree
2020-02-21
Artem Zhmurov
R
efactor and
enable RVec t
o
float conversi
o
n te
s
t
commit
|
commitdiff
|
tree
2020-02-20
A
r
t
e
m
Z
hmurov
D
o
not call PME GPU b
u
ilder in
CPU code
p
a
t
hs
commit
|
commitdiff
|
tree
2020-02-20
Artem Z
h
mu
r
o
v
U
s
e GROMACS wr
a
pp
e
rs for E
X
PECT_THROW/NO_T
H
ROW in
PME
.
.
.
commit
|
commitdiff
|
tree
2020-02-20
Arte
m
Zhm
u
rov
Use CUD
A
f
loat3 vector typ
e
instead of fvec in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Artem Zhm
u
rov
Clean up
t
rivial functi
o
n and d
u
plica
t
ing macroses
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
A
rtem Zhmurov
Fix t
h
e nightly failure
commit
|
commitdiff
|
tree
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