repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Update instructions in containers.rst
2020-11-24
Arte
m
Zhm
u
r
o
v
Impr
o
ve h
a
ndli
n
g of CUDA AP
I
er
r
ors
commit
|
commitdiff
|
tree
2020-11-23
A
rtem
Z
hmurov
M
a
ke
correspo
n
ding devi
c
e acti
v
e be
f
ore ea
c
h T
e
stDe
v
ice
.
.
.
commit
|
commitdiff
|
tree
2020-11-23
Arte
m
Zhmurov
S
e
parate VV
f
i
r
st and second s
t
eps from MD
l
oop
commit
|
commitdiff
|
tree
2020-11-23
Artem
Z
hmu
r
ov
Rem
o
ve
coolquote t
h
a
t
sounds
o
ff
e
n
s
i
v
e
wit
h
o
ut context
commit
|
commitdiff
|
tree
2020-11-17
A
rtem Zhmuro
v
Use lambd
a
s to ge
t
t
h
e lis
t
of PB
C
names
fro
m
th
e
map
.
.
.
commit
|
commitdiff
|
tree
2020-11-09
Ar
t
em
Zhmurov
Remove
source file t
h
a
t is
n
o longer
i
n use
commit
|
commitdiff
|
tree
2020-11-06
Art
e
m Zhmurov
Fi
x
d
oxyge
n
comments
fo
r
mattig
i
n
u
pdate
.
h
commit
|
commitdiff
|
tree
2020-11-03
Artem
Z
hmu
r
ov
Make the m
e
ssag
e
why GPU bondeds
a
r
e
n
ot available
.
.
.
commit
|
commitdiff
|
tree
2020-10-27
Arte
m
Zhmurov
Re
m
o
v
e unused
velocity scalin
g
enum va
l
ue
commit
|
commitdiff
|
tree
2020-10-26
Artem Zhmurov
C
lear c
o
nstraints RMSD va
l
ues upon domains reset
commit
|
commitdiff
|
tree
2020-10-22
Artem Zhmurov
Use an
d
prop
e
rly i
n
itializ
e
PRNG whe
n
hardware random
.
.
.
commit
|
commitdiff
|
tree
2020-10-22
A
r
tem Z
h
murov
Introduce intermediate variable so that compiler will
.
.
.
commit
|
commitdiff
|
tree
2020-10-22
Arte
m
Zhmurov
Fix formatting of the authors
l
i
s
t
commit
|
commitdiff
|
tree
2020-10-12
A
r
tem Zhmurov
Fix
t
he seedi
n
g of PR
N
G
w
hen it
is used instead of
R
G
commit
|
commitdiff
|
tree
2020-10-09
Ar
t
em Zhmurov
Coo
l
quote pi
c
king can freeze w
h
en
hardware random
.
.
.
commit
|
commitdiff
|
tree
2020-10-08
A
r
tem
Zhmurov
A
d
d Andrey
A
lek
s
een
k
o
to
t
he
l
ist of
author
s
commit
|
commitdiff
|
tree
2020-10-06
Ar
t
em
Z
hmurov
R
e
move
u
nuse
d
c
a
nComputeOnGpu
(
.
.
.
) f
u
ncti
o
n from
devic
e
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Artem Zhmur
o
v
Simplify GPU usage decision funct
i
o
n
s
ig
n
a
tures
commit
|
commitdiff
|
tree
2020-10-06
A
r
tem Zhmurov
Use new GPU
infr
a
str
u
ct
u
r
e in MDLib tests
commit
|
commitdiff
|
tree
2020-10-01
Ar
t
em Zhmurov
Ad
d
missing include into the test
s
com
p
arison h
e
lper
commit
|
commitdiff
|
tree
2020-09-30
A
rtem Zhmurov
Restore de
s
tructor for
GpuTest and gmx
_
h
w
_info_
t
commit
|
commitdiff
|
tree
2020-09-29
Artem Zhmu
r
ov
Don't us
e
f
a
h_fsy
n
c
commit
|
commitdiff
|
tree
2020-09-29
Artem Z
h
m
u
rov
Remove two-stage initializ
a
tion in DeviceStream
commit
|
commitdiff
|
tree
2020-09-28
Art
e
m Zhmurov
add detection of CP
X
530
0
w/ 2
F
MAs
commit
|
commitdiff
|
tree
2020-09-21
Artem
Zhmurov
Do not run PinnedMemory
C
heckerTest
w
hen there
are no
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Arte
m
Zhmurov
Move the message to
the dep
r
Ecation-policy file
commit
|
commitdiff
|
tree
2020-09-20
Artem Zhmur
o
v
Se
t
active device
whe
n
the
d
ev
i
c
e
st
r
eam man
a
ger is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem Zhmurov
A
llow
using old e
n
vironme
n
t variable
s
, but print d
e
precation
.
.
.
commit
|
commitdiff
|
tree
2020-09-17
Artem Zhmu
r
ov
R
e
m
ov
e
t
he CPU hardware con
t
ext from t
h
e ge
n
e
r
al list
.
.
.
commit
|
commitdiff
|
tree
2020-09-15
Artem Zhmurov
Use common device con
t
e
x
t
h
e
a
der for OpenC
L
commit
|
commitdiff
|
tree
2020-09-15
Artem Zhmuro
v
Fix VSite out
o
f range
e
rror mes
s
a
g
e
commit
|
commitdiff
|
tree
2020-09-14
A
rtem
Z
hm
u
rov
Use common d
e
vice
con
t
ext he
a
der for
O
p
e
nCL
commit
|
commitdiff
|
tree
2020-09-11
Artem Zhmuro
v
D
e
fine stubs for GPU data s
t
ructures in
S
YCL to
make
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Artem Zhm
u
ro
v
Use commo
n
dev
i
ce
con
t
ext
h
ea
d
e
r for
OpenCL
commit
|
commitdiff
|
tree
2020-09-10
A
rte
m
Zhmurov
Use device informatio
n
o
b
ject instead o
f
id
when performing
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Art
e
m
Zhmurov
Unify
more functions in CUDA and OpenCL
imple
m
entations
.
.
.
commit
|
commitdiff
|
tree
2020-09-09
Artem Zhmurov
Restore
GMX_FORC
E
_UPDATE_DEFAUL
T
_GPU enviro
n
ment
v
arible
.
.
.
commit
|
commitdiff
|
tree
2020-09-07
Ar
t
em Zhmurov
Remo
v
e in-body comment from init_forcerec(
.
.
.
)
f
unction
commit
|
commitdiff
|
tree
2020-09-07
Ar
t
em Zhmurov
Fix clang
-
format
commit
|
commitdiff
|
tree
2020-09-07
A
rt
e
m
Zhmurov
Access the
d
evice status directly, remov
e
the
g
e
t
ter
commit
|
commitdiff
|
tree
2020-08-24
Artem
Z
hmurov
Move
G
PU devices
man
a
gement int
o
hard
w
are subfolder
commit
|
commitdiff
|
tree
2020-08-14
Artem
Z
hmurov
Fix
DeviceStr
e
am
M
anager tests
commit
|
commitdiff
|
tree
2020-07-29
Artem
Zhmurov
Revert c++-17 features
t
hat are not s
u
p
ported by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-29
Artem Zhmurov
Rev
e
rt c++-17
features that
are not su
p
ported by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
Art
e
m
Zhmurov
Fix clang-
t
i
dy warning
commit
|
commitdiff
|
tree
2020-07-15
Artem Zhmur
o
v
Fix the su
s
picious string litera
l
error
i
n GPU statu
s
.
.
.
commit
|
commitdiff
|
tree
2020-07-07
Artem Zhmu
r
ov
Mak
e
cl_nbparam into
a stru
c
t
commit
|
commitdiff
|
tree
2020-06-26
Artem Zhm
u
rov
Make holder
for sim
u
lation co
n
figurati
o
n
commit
|
commitdiff
|
tree
2020-06-25
Artem Zhmurov
Make cl_nbparam into a
s
t
r
uc
t
commit
|
commitdiff
|
tree
2020-06-24
A
rtem Zhmurov
F
i
x min
o
r
n
it
-
picks
commit
|
commitdiff
|
tree
2020-06-22
A
rtem Zhmu
r
ov
Remov
e
D
e
viceS
t
r
e
am include f
r
o
m
G
PU traits
commit
|
commitdiff
|
tree
2020-06-16
Artem Zhmurov
Add missing end-o
f
-
l
i
n
e in the GP
U
u
p
date assignme
n
t
.
.
.
commit
|
commitdiff
|
tree
2020-06-12
Ar
t
em Zhmurov
Repla
c
e compile_cpp
_
as_cuda(
.
.
.
) with CUDA
r
u
ntime
.
.
.
commit
|
commitdiff
|
tree
2020-06-09
A
rte
m
Zh
m
ur
o
v
M
ake SD stuff private
f
or update
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
A
rtem Zhmurov
Mak
e
SD stuff private for up
d
ate
.
c
pp
commit
|
commitdiff
|
tree
2020-06-08
Ar
t
e
m Zhmu
r
ov
Move constraints rel
a
t
e
d l
o
gic to constraints f
i
le
commit
|
commitdiff
|
tree
2020-06-08
Ar
t
em Zhmur
o
v
Unify VdW
an
d
Electrostatic k
e
rnel enumerations in
.
.
.
commit
|
commitdiff
|
tree
2020-06-05
Artem Zh
m
ur
o
v
Move calculation of kinetic energy to md_su
p
port
commit
|
commitdiff
|
tree
2020-06-05
Art
e
m
Zhmurov
Make a error message less confusin
g
commit
|
commitdiff
|
tree
2020-06-04
Artem
Z
hmurov
Make
a error m
e
ssage less confusing
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmurov
Update th
e
release
n
otes
commit
|
commitdiff
|
tree
2020-06-04
Artem
Z
h
m
urov
Co
o
l quote
commit
|
commitdiff
|
tree
2020-05-29
Artem Zhmurov
Unify init
i
alizat
i
on of GPU and CPU SE
T
T
LE
commit
|
commitdiff
|
tree
2020-05-26
A
r
tem
Zh
m
urov
Remove the dependence on
C
onstrai
n
ts object on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-25
Artem Zhm
u
rov
Remov
e
depe
n
dence on t_mdatoms from GPU version of
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
Artem Zhmurov
Remove dependence
o
n t_mdatoms from pull
cod
e
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhmurov
Remove dependence o
f
constrain
t
s
on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-22
A
r
tem Zhmurov
Re
m
ove dependence of constraints on
t
_mdato
m
s
commit
|
commitdiff
|
tree
2020-05-15
Artem Zhmurov
Unify CUDA and Ope
n
CL
look
u
p-t
a
ble
c
r
eation
commit
|
commitdiff
|
tree
2020-05-11
A
r
tem Zhmu
r
ov
Remove the duplicating n
o
te f
r
o
m the release n
o
tes
commit
|
commitdiff
|
tree
2020-05-11
Artem Z
h
murov
U
nify CUDA
a
n
d
O
pe
n
C
L
l
o
okup-table cr
e
ation
commit
|
commitdiff
|
tree
2020-05-05
Artem
Z
hmurov
U
n
ify C
U
DA
a
nd OpenCL
l
ookup-table crea
t
i
o
n
commit
|
commitdiff
|
tree
2020-05-04
Artem Zhm
u
rov
Unify
CUDA and O
p
enCL lo
o
kup-table
cre
a
tion
commit
|
commitdiff
|
tree
2020-04-29
Ar
t
em Zhm
u
rov
Fix the number
of
s
teps che
c
k when checkpoint is loaded
commit
|
commitdiff
|
tree
2020-04-27
A
r
t
em Zhmurov
Fix
t
h
e r
e
moval of COM vel
o
city i
n
case o
f
GPU
update
commit
|
commitdiff
|
tree
2020-04-27
Artem Zhm
u
ro
v
M
o
ve PBC s
e
tup out of the launchKernel(
.
.
.
)
in
GPU
.
.
.
commit
|
commitdiff
|
tree
2020-04-20
A
rtem Zh
m
urov
Fix the number of steps check wh
e
n che
c
kpoint
is loaded
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmurov
New
coo
l
quote
commit
|
commitdiff
|
tree
2020-04-16
A
rtem Zhmurov
U
n
i
f
y
C
UDA and OpenCL lookup-t
a
ble creat
i
on
commit
|
commitdiff
|
tree
2020-03-25
Artem
Zh
m
urov
Make use
of the De
v
i
c
eStreamManager
commit
|
commitdiff
|
tree
2020-03-23
Ar
t
em Zhmurov
Int
r
oduce Devic
e
Str
e
amManager
commit
|
commitdiff
|
tree
2020-03-20
A
rtem Zhmurov
Add OpenCL error report
i
n
g
to G
P
U r
e
gion t
i
mer
commit
|
commitdiff
|
tree
2020-03-20
Artem Zhm
u
rov
S
ma
l
l fix
e
s to the De
v
iceStream
commit
|
commitdiff
|
tree
2020-03-19
A
r
tem Zhm
u
rov
Store
DeviceInformat
i
on inside the DeviceContext class
commit
|
commitdiff
|
tree
2020-03-19
Ar
t
em
Zhm
u
rov
Pas
s
DeviceContext i
n
stead of GP
U
runtime data
w
h
e
n
.
.
.
commit
|
commitdiff
|
tree
2020-03-18
Art
e
m
Z
hmurov
Make some d
o
xy
g
en errors more clear
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
C
o
m
bine in
i
t
i
aliz
a
tion
r
outi
n
es for
GPUs
a
s
s
igned to
.
.
.
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmur
o
v
Remove s
t
ream from GPU kernel launch conf
i
g
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
U
s
e Devi
c
eStream init(
.
.
.
) function
t
o
create st
r
e
a
m
s
commit
|
commitdiff
|
tree
2020-03-13
Ar
t
em Zhmurov
Make De
v
iceStream into a c
l
ass
commit
|
commitdiff
|
tree
2020-03-11
Arte
m
Zhmurov
Fix
the post-submit
failures
commit
|
commitdiff
|
tree
2020-03-11
A
rtem
Z
hmu
r
o
v
Take ov
e
r management of OpenC
L
conte
x
t fro
m
PME and
.
.
.
commit
|
commitdiff
|
tree
2020-03-10
A
r
tem Zhm
u
rov
U
se init(
.
.
) function to bu
i
l
d Devi
c
eCont
e
x
t
commit
|
commitdiff
|
tree
2020-03-09
Ar
t
em
Zh
m
u
rov
Make Devic
e
C
ont
e
xt into
a
proper class
commit
|
commitdiff
|
tree
2020-03-05
Ar
t
em Zhmur
o
v
Finalize renaming
o
f bEner
V
ir to com
p
u
teEnergyAndV
i
rial
commit
|
commitdiff
|
tree
2020-03-04
A
rtem Zhmurov
D
o not cou
n
t PM
E
on
l
y
rank when
i
n
i
tializing
N
B
NXM
commit
|
commitdiff
|
tree
2020-03-03
Artem Zhmuro
v
Move the PmePPCommGpu initial
i
zati
o
n f
r
om f
o
r
c
erec
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Artem Zhmurov
Update the message on whether
update an
d
c
o
n
straints
.
.
.
commit
|
commitdiff
|
tree
2020-02-25
Artem Zhmurov
Fix the
RV
e
c to float3
c
onve
r
sion
test
commit
|
commitdiff
|
tree
2020-02-22
Artem Zhmur
o
v
Add miss
i
ng header and disable fai
l
ing test
commit
|
commitdiff
|
tree
next