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Make the message why GPU bondeds are not available more clear
2020-11-03
Ar
t
em Zhmuro
v
Make the m
e
s
sage why GPU
bondeds are not
a
v
a
ila
b
le
.
.
.
commit
|
commitdiff
|
tree
2020-10-27
Artem Zhmurov
Rem
o
v
e unu
s
ed velocity
s
cali
n
g
enum value
commit
|
commitdiff
|
tree
2020-10-26
A
r
tem Zh
m
uro
v
Clear co
n
stra
i
nts RMSD values
upon domains r
e
set
commit
|
commitdiff
|
tree
2020-10-22
Artem Zh
m
urov
I
n
troduce
intermedi
a
te vari
a
ble so that compiler will
.
.
.
commit
|
commitdiff
|
tree
2020-10-22
Artem Zh
m
urov
Fix form
a
tting of
t
he authors lis
t
commit
|
commitdiff
|
tree
2020-10-12
A
rtem Zhmurov
F
i
x
th
e
seeding of
PRNG wh
e
n it is us
e
d
in
s
tead of RG
commit
|
commitdiff
|
tree
2020-10-09
Artem Zhmurov
Cool quote pick
i
ng ca
n
freeze
when hardware random
.
.
.
commit
|
commitdiff
|
tree
2020-10-08
Art
e
m Zhmu
r
ov
Add Andrey Alekse
e
nko
to the
list of authors
commit
|
commitdiff
|
tree
2020-10-06
A
r
tem Zhmu
r
ov
Remove unuse
d
canComp
u
teOnG
p
u(
.
.
.
)
func
t
ion f
r
om device
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
A
rtem Zhm
u
rov
Simplify GPU usa
g
e decision fu
n
ction s
i
g
n
atures
commit
|
commitdiff
|
tree
2020-10-06
Artem Zhm
u
rov
U
s
e new GPU infrastruc
t
ure in MDLib
test
s
commit
|
commitdiff
|
tree
2020-10-01
A
r
tem Zhmurov
Add missing inclu
d
e into th
e
tests comparison helper
commit
|
commitdiff
|
tree
2020-09-30
Artem Zhmurov
Restore destructor f
o
r GpuTest
a
nd gmx_hw_inf
o
_t
commit
|
commitdiff
|
tree
2020-09-29
Artem Zhmurov
Don't use
fah_fsync
commit
|
commitdiff
|
tree
2020-09-29
Artem Zhmurov
Remove two-stage i
n
i
t
i
alization
i
n DeviceStream
commit
|
commitdiff
|
tree
2020-09-28
Artem Z
h
murov
add
d
ete
c
t
ion of C
P
X
5300
w
/ 2
F
MAs
commit
|
commitdiff
|
tree
2020-09-21
Artem Zhmurov
Do
not run PinnedMemoryC
h
eckerTest
when th
e
r
e are no
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Artem
Z
hmurov
M
ove the message to the de
p
rEc
a
ti
o
n
-
polic
y
f
i
le
commit
|
commitdiff
|
tree
2020-09-20
Artem Z
h
murov
Set active
device when
the device stream manage
r
is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem
Z
hmurov
Allow using old enviro
n
m
e
nt variable
s
, but pri
n
t
d
epr
e
cation
.
.
.
commit
|
commitdiff
|
tree
2020-09-17
Ar
t
em Zhmurov
R
e
move
the
C
PU hardware context fro
m
the general list
.
.
.
commit
|
commitdiff
|
tree
2020-09-15
A
r
tem Zhmur
o
v
Use
commo
n
device
con
t
ext he
a
der f
o
r
OpenCL
commit
|
commitdiff
|
tree
2020-09-15
Artem
Zhmurov
Fix VSite out of ra
n
ge error
message
commit
|
commitdiff
|
tree
2020-09-14
Ar
t
em Zhmurov
Use commo
n
device co
n
text header for Op
e
nC
L
commit
|
commitdiff
|
tree
2020-09-11
Artem Zhmurov
De
f
in
e
st
u
b
s
for GPU da
t
a structures in SYC
L
to make
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Artem Zhmurov
U
s
e
common device context he
a
der for
O
penCL
commit
|
commitdiff
|
tree
2020-09-10
A
r
tem Zhmurov
Use d
e
vice inf
o
rmation
o
bje
c
t in
s
tead of i
d
when per
f
orming
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Arte
m
Zhmurov
Unify more functions
i
n
C
U
DA and Ope
n
CL impl
e
mentations
.
.
.
commit
|
commitdiff
|
tree
2020-09-09
Art
e
m
Zhm
u
rov
Restore GMX_FORCE_U
P
DATE_DE
F
AULT_GPU environment varible
.
.
.
commit
|
commitdiff
|
tree
2020-09-07
Arte
m
Z
hmurov
Remo
v
e in-body co
m
ment from
init_fo
r
cerec(
.
.
.
) functio
n
commit
|
commitdiff
|
tree
2020-09-07
Artem Zhmurov
Fix
c
lang-format
commit
|
commitdiff
|
tree
2020-09-07
Artem
Zhm
u
r
o
v
A
c
cess
the device status dire
c
tl
y
, remove
the
g
et
t
er
commit
|
commitdiff
|
tree
2020-08-24
Art
e
m
Z
h
mur
o
v
Move GPU devices
m
a
nagement i
n
to
h
a
rdwa
r
e subfolde
r
commit
|
commitdiff
|
tree
2020-08-14
Ar
t
em Zhmurov
Fix Dev
i
ceStreamManager
t
ests
commit
|
commitdiff
|
tree
2020-07-29
Art
e
m
Zhmurov
Rev
e
r
t
c++
-
17 features that are not sup
p
ort
e
d by C
U
DA
.
.
.
commit
|
commitdiff
|
tree
2020-07-29
A
r
tem
Z
h
mu
r
ov
Revert c++-1
7
features that are n
o
t
supported by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
Ar
t
em Zhmu
r
ov
Fix
c
l
ang-tidy wa
r
n
i
n
g
commit
|
commitdiff
|
tree
2020-07-15
A
rte
m
Zhmurov
Fix
t
he susp
i
cious str
i
ng literal e
r
ro
r
i
n
GPU stat
u
s
.
.
.
commit
|
commitdiff
|
tree
2020-07-07
Artem Z
h
m
u
rov
Ma
k
e
c
l
_n
b
param
into
a
struct
commit
|
commitdiff
|
tree
2020-06-26
Artem Zhmurov
Make ho
l
der for simulation configur
a
tion
commit
|
commitdiff
|
tree
2020-06-25
Arte
m
Zhmurov
Make
c
l_
n
bparam into a struct
commit
|
commitdiff
|
tree
2020-06-24
Artem Zhmurov
Fix mino
r
nit
-
picks
commit
|
commitdiff
|
tree
2020-06-22
Ar
t
em
Zhm
u
rov
Remove Device
S
trea
m
include from GPU
traits
commit
|
commitdiff
|
tree
2020-06-16
Artem Zhmu
r
ov
Add missing end-of-line in the GPU update a
s
signment
.
.
.
commit
|
commitdiff
|
tree
2020-06-12
Art
e
m Zhmurov
Rep
l
ace compile_cpp_as_cuda(
.
.
.
) with CUDA runtime
.
.
.
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmurov
Make SD stuff pr
i
vate for update
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmurov
Make S
D
stuff pri
v
ate for u
p
date
.
cpp
commit
|
commitdiff
|
tree
2020-06-08
Artem Zhmurov
Move
c
o
nstraints re
l
a
t
ed
l
ogic to constraints file
commit
|
commitdiff
|
tree
2020-06-08
Artem
Z
hmurov
Unify VdW
a
nd El
e
ctrosta
t
i
c
kern
e
l enume
r
ations in
.
.
.
commit
|
commitdiff
|
tree
2020-06-05
Artem Zhmurov
Move calculation of kinetic energy
to md_support
commit
|
commitdiff
|
tree
2020-06-05
Artem
Zhmurov
Make a
e
r
r
o
r message
less confu
s
ing
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmurov
M
ake a
error message l
e
ss confusing
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmurov
Update the release no
t
es
commit
|
commitdiff
|
tree
2020-06-04
Arte
m
Zhm
u
rov
C
o
o
l
q
uote
commit
|
commitdiff
|
tree
2020-05-29
Artem
Z
h
muro
v
Unify initializati
o
n
of GPU and CPU SE
T
TLE
commit
|
commitdiff
|
tree
2020-05-26
Arte
m
Zh
m
urov
Remove the dep
e
n
d
ence on Constraints ob
j
ec
t
on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-25
Artem Zhmurov
Re
m
ove dependence o
n
t_mdatoms from GPU
v
ers
i
on
o
f
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
Ar
t
em Zhm
u
rov
R
e
mov
e
dependence
on t_mdat
o
ms from
pull co
d
e
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhmurov
Remove dependence of constraints
o
n t
_
mdatom
s
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhmurov
R
e
m
ove
dep
e
ndence o
f
constr
a
ints on t_
m
dat
o
ms
commit
|
commitdiff
|
tree
2020-05-15
Ar
t
em Zhmurov
U
ni
f
y CUDA an
d
O
p
enCL lookup
-
t
able creation
commit
|
commitdiff
|
tree
2020-05-11
Art
e
m Zhmuro
v
Remove the duplic
a
ting
note from the re
l
ease notes
commit
|
commitdiff
|
tree
2020-05-11
Ar
t
em Zhm
u
ro
v
Un
i
fy CUDA and O
p
enCL look
u
p-ta
b
le creation
commit
|
commitdiff
|
tree
2020-05-05
Artem Zh
m
urov
Uni
f
y
CUDA and OpenCL lookup-t
a
ble
c
reation
commit
|
commitdiff
|
tree
2020-05-04
Artem Zhmu
r
ov
U
n
ify CUDA and OpenCL l
o
okup-table creat
i
on
commit
|
commitdiff
|
tree
2020-04-29
Artem Zh
m
urov
Fix th
e
number of
s
teps ch
e
ck wh
e
n
c
hec
k
point
i
s loaded
commit
|
commitdiff
|
tree
2020-04-27
Art
e
m Zh
m
uro
v
Fix the remov
a
l of COM velocity i
n
case of GPU u
p
date
commit
|
commitdiff
|
tree
2020-04-27
Artem Z
h
murov
Mo
v
e PBC
s
e
tu
p
out of t
h
e launch
K
ernel(
.
.
.
)
in
G
P
U
.
.
.
commit
|
commitdiff
|
tree
2020-04-20
A
rtem Zhmu
r
ov
Fix the number of step
s
check when checkpoi
n
t is loaded
commit
|
commitdiff
|
tree
2020-04-16
A
r
tem Zhmu
r
ov
Ne
w
coo
l
quo
t
e
commit
|
commitdiff
|
tree
2020-04-16
Arte
m
Zhmurov
Unify CUDA
a
n
d
OpenCL lookup-table cr
e
ation
commit
|
commitdiff
|
tree
2020-03-25
Arte
m
Zhmurov
M
ake use of t
h
e DeviceStreamManager
commit
|
commitdiff
|
tree
2020-03-23
Artem Zhmu
r
ov
I
ntrod
u
ce DeviceStreamManag
e
r
commit
|
commitdiff
|
tree
2020-03-20
Arte
m
Zhmu
r
o
v
Add OpenC
L
e
r
ror rep
o
rting to GPU region time
r
commit
|
commitdiff
|
tree
2020-03-20
Artem
Zhmurov
Small fixes t
o
the De
v
iceStream
commit
|
commitdiff
|
tree
2020-03-19
Ar
t
em Zhmu
r
o
v
S
t
o
re
DeviceInformation insid
e
the
DeviceCont
e
xt cl
a
s
s
commit
|
commitdiff
|
tree
2020-03-19
Artem Zhmurov
Pass DeviceCont
e
xt i
n
stead of GP
U
ru
n
t
i
me dat
a
when
.
.
.
commit
|
commitdiff
|
tree
2020-03-18
Artem Zhmurov
Make
some
dox
y
gen
errors more
clear
commit
|
commitdiff
|
tree
2020-03-13
Artem Zh
m
urov
Combine init
i
a
l
izatio
n
routines for GPUs a
s
signed to
.
.
.
commit
|
commitdiff
|
tree
2020-03-13
Artem Z
h
murov
Remove stream
fro
m
GPU kernel l
a
unch con
f
ig
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
U
se De
v
iceStr
e
am ini
t
(
.
.
.
) function
t
o
c
reate st
r
eams
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
Make DeviceStream int
o
a class
commit
|
commitdiff
|
tree
2020-03-11
Artem Zh
m
urov
Fix the
p
o
st-su
b
m
i
t failures
commit
|
commitdiff
|
tree
2020-03-11
A
rtem Zhmurov
T
a
ke over
management o
f
OpenCL c
o
ntext f
r
om PME a
n
d
.
.
.
commit
|
commitdiff
|
tree
2020-03-10
Arte
m
Zhmurov
Use init(
.
.
) function to build DeviceContex
t
commit
|
commitdiff
|
tree
2020-03-09
A
rtem Zhmurov
Make De
v
i
c
e
C
o
n
text into
a proper c
l
ass
commit
|
commitdiff
|
tree
2020-03-05
Artem
Z
h
mur
o
v
Fina
l
ize renaming of b
E
nerV
i
r
t
o co
m
puteEnergyA
n
dVirial
commit
|
commitdiff
|
tree
2020-03-04
Artem Zhmurov
Do
not count
P
ME only rank wh
e
n initiali
z
ing
NB
N
XM
commit
|
commitdiff
|
tree
2020-03-03
Ar
t
em Zhmurov
M
o
ve th
e
PmePPComm
G
pu initiali
z
a
t
ion
f
r
o
m forcerec
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Artem Zhm
u
rov
Upd
a
te the message on
w
he
t
her updat
e
a
n
d
c
onstraints
.
.
.
commit
|
commitdiff
|
tree
2020-02-25
Arte
m
Zhmuro
v
Fix
the RVec to f
l
o
a
t3 conversi
o
n test
commit
|
commitdiff
|
tree
2020-02-22
Arte
m
Zhmurov
A
d
d missi
n
g header and
disa
b
le fa
i
ling test
commit
|
commitdiff
|
tree
2020-02-21
Artem Zhmurov
R
e
factor and enable RVec to float con
v
ersion
t
est
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhm
u
rov
Do n
o
t call PM
E
GPU bui
l
der in
C
P
U code
paths
commit
|
commitdiff
|
tree
2020-02-20
Artem
Z
hmur
o
v
Use GROM
A
CS wrappers for E
X
PECT_THROW/NO_THROW i
n
PME
.
.
.
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmurov
Use C
U
DA flo
a
t3 vec
t
or type i
n
s
t
ead
of fvec in GP
U
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Artem Zhmurov
Clean
up trivial functi
o
n and
duplic
a
ting macroses
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
A
r
tem Zhmurov
Fix the nightly f
a
ilure
commit
|
commitdiff
|
tree
2020-02-08
Arte
m
Zhmurov
Tem
p
ora
r
y disable RVec
-
>
float3 c
o
nversion t
e
st
t
o fix
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
Artem Zhmurov
Use RVec in
s
tead
o
f float for x,
v
a
nd
f device buffers
commit
|
commitdiff
|
tree
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