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
Make a error message less confusing
2020-06-04
Artem Zhmurov
Make
a
error message less confusing
commit
|
commitdiff
|
tree
2020-06-04
Art
e
m Zh
m
u
r
ov
Co
o
l quote
commit
|
commitdiff
|
tree
2020-05-29
Artem Z
h
murov
Un
i
f
y initi
a
lization of GPU a
n
d
C
P
U SET
T
LE
commit
|
commitdiff
|
tree
2020-05-26
A
rtem Zhmur
o
v
Remove the
d
epende
n
ce on Constraints object on t_
m
datoms
commit
|
commitdiff
|
tree
2020-05-25
Artem Zhmurov
Remove dependenc
e
on t_
m
datoms from GPU v
e
rsion of
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
Arte
m
Zh
m
urov
Remov
e
dependence on
t_mdatoms from
p
u
l
l code
commit
|
commitdiff
|
tree
2020-05-22
Artem Z
h
murov
R
e
m
o
ve dependence o
f
constraints on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-22
A
r
t
e
m Zhmurov
R
e
m
o
ve dependence
of co
n
s
tr
a
ints on t_mdato
m
s
commit
|
commitdiff
|
tree
2020-05-15
Artem Zhmurov
Unify
C
UDA and
OpenCL
l
ookup-table c
r
eati
o
n
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhmurov
R
e
mo
v
e t
h
e duplic
a
ting note from the release notes
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhmurov
Unify
C
UDA and OpenCL lookup-
t
able creat
i
on
commit
|
commitdiff
|
tree
2020-05-05
Artem Zhmurov
Uni
f
y CUDA and
O
penCL look
u
p
-table creation
commit
|
commitdiff
|
tree
2020-05-04
Artem
Z
h
murov
Unify
CUDA and OpenCL look
u
p-table creation
commit
|
commitdiff
|
tree
2020-04-29
Artem
Z
hmuro
v
Fix
the number of st
e
ps check when checkpoint is loaded
commit
|
commitdiff
|
tree
2020-04-27
A
r
tem
Zhmurov
Fix
the removal of COM velo
c
ity in case of G
P
U updat
e
commit
|
commitdiff
|
tree
2020-04-27
A
r
t
em Zhmurov
M
o
v
e
PBC set
u
p out of the launchKer
n
el(
.
.
.
) in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-04-20
Artem Zhm
u
rov
Fix the
n
umber of steps che
c
k w
h
en checkpoint is loaded
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmu
r
ov
New c
o
ol q
u
ote
commit
|
commitdiff
|
tree
2020-04-16
Artem
Zhmur
o
v
Unify CUDA and OpenCL lo
o
kup-tabl
e
cre
a
tion
commit
|
commitdiff
|
tree
2020-03-25
Artem Zhm
u
rov
Make use of the Devic
e
Str
e
amMa
n
ager
commit
|
commitdiff
|
tree
2020-03-23
Artem
Z
hm
u
rov
I
n
tr
o
du
c
e
D
e
v
ic
e
Stre
a
mManager
commit
|
commitdiff
|
tree
2020-03-20
Arte
m
Zh
m
u
rov
Add O
p
enCL er
r
or reporting
to GPU region timer
commit
|
commitdiff
|
tree
2020-03-20
Artem Z
h
mur
o
v
Small f
i
x
e
s to the DeviceStrea
m
commit
|
commitdiff
|
tree
2020-03-19
Artem Zhmurov
Store DeviceI
n
for
m
ation ins
i
de the Device
C
on
t
e
x
t class
commit
|
commitdiff
|
tree
2020-03-19
Ar
t
em Zhmurov
Pass DeviceContext inst
e
ad of GPU runtime data when
.
.
.
commit
|
commitdiff
|
tree
2020-03-18
Artem Zhm
u
rov
Make some doxygen er
r
ors
more c
l
ear
commit
|
commitdiff
|
tree
2020-03-13
Ar
t
e
m
Z
h
muro
v
Combine ini
t
iali
z
atio
n
routin
e
s
for
G
PUs
assigne
d
to
.
.
.
commit
|
commitdiff
|
tree
2020-03-13
Artem
Zhmurov
Remo
v
e
s
trea
m
from GPU k
e
rn
e
l
launc
h
config
commit
|
commitdiff
|
tree
2020-03-13
Ar
t
em Zhmuro
v
U
s
e
Device
S
tre
a
m init(
.
.
.
) fun
c
tion to create st
r
e
ams
commit
|
commitdiff
|
tree
2020-03-13
Arte
m
Z
h
murov
Make Devic
e
Stream
into a class
commit
|
commitdiff
|
tree
2020-03-11
Arte
m
Zhmurov
Fix
t
h
e pos
t
-s
u
b
m
it failures
commit
|
commitdiff
|
tree
2020-03-11
A
r
tem Zhmu
r
ov
Ta
k
e over manage
m
ent of Open
C
L context from PME an
d
.
.
.
commit
|
commitdiff
|
tree
2020-03-10
A
r
t
e
m Zhmurov
U
s
e i
n
it(
.
.
) fu
n
ction
t
o build DeviceContext
commit
|
commitdiff
|
tree
2020-03-09
Artem Zh
m
u
rov
Make Devic
e
Context
i
nto a
p
roper cla
s
s
commit
|
commitdiff
|
tree
2020-03-05
A
rtem
Z
hmurov
Fi
n
ali
z
e renaming of bEnerVir to comput
e
Ene
r
gyAnd
V
ir
i
a
l
commit
|
commitdiff
|
tree
2020-03-04
Artem Zhmur
o
v
Do not count PME only rank when initi
a
l
izing NBNXM
commit
|
commitdiff
|
tree
2020-03-03
A
rtem
Z
hmur
o
v
Move the PmePPCommGpu i
n
itializatio
n
fr
o
m for
c
e
r
ec
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Artem Zhmuro
v
Update the message on whether upda
t
e and
cons
t
raints
.
.
.
commit
|
commitdiff
|
tree
2020-02-25
Artem Zhmurov
F
i
x the RVec to float3 con
v
ersion test
commit
|
commitdiff
|
tree
2020-02-22
Artem
Z
hmu
r
ov
A
dd mis
s
i
n
g
heade
r
and
di
s
a
b
l
e
fa
i
ling
t
e
st
commit
|
commitdiff
|
tree
2020-02-21
Ar
t
em Zhmuro
v
R
e
factor and ena
b
l
e
RV
e
c to float conv
e
rsion test
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmurov
Do not call PME G
P
U builder
in
C
PU cod
e
pa
t
hs
commit
|
commitdiff
|
tree
2020-02-20
Arte
m
Zhmurov
Use
G
ROMACS wrappers f
o
r EXPEC
T
_THROW/N
O
_THROW in P
M
E
.
.
.
commit
|
commitdiff
|
tree
2020-02-20
Artem Z
h
murov
Use CU
D
A float3
v
ector type instea
d
of fvec in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
A
r
t
em Zhmurov
Cl
e
an up trivial f
u
nc
t
ion and dupli
c
ating macroses
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
A
rte
m
Z
hm
u
ro
v
Fix the
nightly f
a
ilure
commit
|
commitdiff
|
tree
2020-02-08
A
r
t
e
m
Z
hmurov
Temporary
d
isable R
V
e
c
->fl
o
at3
conve
r
sion t
e
s
t to fix
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
Artem Zhmu
r
o
v
Use RVec in
s
tead
of float
for x, v and f device buf
f
e
r
s
commit
|
commitdiff
|
tree
2020-02-06
A
r
t
em Zhmurov
Move DeviceInfo into GPU traits
commit
|
commitdiff
|
tree
2020-02-05
Ar
t
em
Zhmurov
Make
O
pen
C
L De
v
i
ceVe
n
dor into e
n
um
c
la
s
s and
move to
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
Artem Zh
m
u
r
ov
M
ove n
o
n-bon
d
ed initial
i
zation out of the forcerec
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmur
o
v
Fix typo
i
n an
d
re
m
ove a cou
p
le of duplicates from
.
.
.
commit
|
commitdiff
|
tree
2020-02-03
A
r
tem
Zhmurov
Ena
b
le GPU update for supported ca
s
es of FEP
commit
|
commitdiff
|
tree
2020-02-01
Artem
Z
h
m
urov
Cou
p
le
coo
l
quotes
commit
|
commitdiff
|
tree
2020-02-01
Arte
m
Z
hmurov
Merge "Merge branch o
r
igin
/
r
e
l
e
a
se-2020 i
n
to master"
commit
|
commitdiff
|
tree
2020-01-30
A
r
tem
Z
hmurov
Clean
i
ng
bo
o
lea
n
s
in N
B
NXM in O
p
enCL build
commit
|
commitdiff
|
tree
2020-01-29
Artem
Zh
m
u
rov
Reorg
a
nize GPU st
u
ff initializ
a
tion in P
M
E-onl
y
ranks
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
Split
a
nd move the chec
k
Device
B
u
ffer(
.
.
.
) fun
c
tio
n
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmu
r
ov
Rem
o
ve t
h
e rest of the device
c
oordinates m
a
na
g
eme
n
t
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Artem
Zhmurov
R
ename Up
d
ateConstraintsCuda t
o
Upda
t
eConstraint
s
Gpu
commit
|
commitdiff
|
tree
2020-01-23
Artem
Z
hmurov
Fix a couple of commas
in cool
qu
o
t
es
commit
|
commitdiff
|
tree
2020-01-20
Ar
t
em Zh
m
urov
Rena
m
e
SettleCuda to Se
t
tleGpu
commit
|
commitdiff
|
tree
2020-01-20
Artem
Zhmurov
Rename LincsC
u
da into LincsGpu
commit
|
commitdiff
|
tree
2020-01-20
Artem Z
h
m
urov
Ren
a
me L
e
a
pFrogCuda t
o
LeapFrogGpu
commit
|
commitdiff
|
tree
2020-01-13
A
rtem Z
h
m
u
r
ov
Report if
up
d
ate is running
o
n th
e
GPU or on t
h
e CPU
commit
|
commitdiff
|
tree
2020-01-09
Artem Zhmurov
Chan
g
e
s
igna
t
ure of the setPbc(
.
.
.
) me
t
h
o
d
in update
.
.
.
commit
|
commitdiff
|
tree
2020-01-09
Art
e
m Zhmurov
Make PBC ty
p
e e
n
umeration into Pb
c
Type enum class
commit
|
commitdiff
|
tree
2019-12-31
Arte
m
Zhmurov
Inform user why forcing GPU upda
t
e is not possi
b
le
commit
|
commitdiff
|
tree
2019-12-31
Artem
Z
h
m
u
r
o
v
Add descrip
t
ion of GMX_
F
ORC
E
_UPDATE_DEFAULT_GPU de
v
.
.
.
commit
|
commitdiff
|
tree
2019-12-31
Artem Zh
m
urov
Fix gpuupdate
m
a
trix
commit
|
commitdiff
|
tree
2019-12-28
Artem Zhmurov
Change the be
h
a
vior of the GPU upd
a
t
e UI
commit
|
commitdiff
|
tree
2019-12-27
Artem Zhmurov
Add a note to th
e
lo
g
file when -update
gpu was set
.
.
.
commit
|
commitdiff
|
tree
2019-12-27
Artem Zhmurov
Clean bad
a
uto-format in decidegpuusage d
o
x
ygen comments
commit
|
commitdiff
|
tree
2019-12-17
Artem Zhmur
o
v
Cl
e
a
n-
u
p buff
e
r-
o
ps
C
UDA kernels
commit
|
commitdiff
|
tree
2019-12-13
A
rtem Zhmurov
Clean up
o
u
tdated c
o
mment
s
in
m
d
.
c
p
p
commit
|
commitdiff
|
tree
2019-12-12
Artem Zhmurov
Allo
w
usi
n
g GPU update with DD and update group
s
commit
|
commitdiff
|
tree
2019-12-11
Artem
Z
h
m
urov
Enable mo
s
t of the pu
l
l
i
n
g
flavors w
i
t
h
GPU u
p
date
commit
|
commitdiff
|
tree
2019-12-11
Artem Z
h
m
u
r
o
v
C
l
ari
f
y what setting zer
o
to som
e
ou
t
p
u
t mdp options
.
.
.
commit
|
commitdiff
|
tree
2019-12-10
A
r
tem
Z
h
murov
Avoid
unnec
e
ssary reinterpret_cast o
f
coordinates
b
u
f
fe
r
commit
|
commitdiff
|
tree
2019-12-10
Arte
m
Zhmurov
Set GPU
u
pdate to fals
e
in case
of a rerun
commit
|
commitdiff
|
tree
2019-12-06
Artem Zhmu
r
ov
Pass ar
r
ay ref
i
nstea
d
of casting
to
basic ar
r
a
y
i
n
.
.
.
commit
|
commitdiff
|
tree
2019-11-29
A
rtem Zhmurov
P
r
i
n
t OpenCL error
i
nfo in
case o
f
failed assertion
.
.
.
commit
|
commitdiff
|
tree
2019-11-29
Artem
Zhmurov
Make
L
eap-Frog CUDA kernel
s
e
l
ection
s
af
e
r
commit
|
commitdiff
|
tree
2019-11-29
Artem Zhmuro
v
Re
n
am
e
some
v
ari
a
bles in GPU Upd
a
t
e
commit
|
commitdiff
|
tree
2019-11-28
A
r
tem Zhmur
o
v
C
le
a
r devi
c
e
for
c
e
buffe
r
if it was real
l
ocated
commit
|
commitdiff
|
tree
2019-11-28
Artem Zhmurov
Fix
p
re
s
sure coupling with GPU update
commit
|
commitdiff
|
tree
2019-11-27
Ar
t
em Zhmuro
v
Com
b
ine two boo
l
eans in
md loop
commit
|
commitdiff
|
tree
2019-11-27
Artem Zhmurov
Ad
d
m
e
th
o
d for coordinate
s
scaling into GPU
up
d
ate
.
.
.
commit
|
commitdiff
|
tree
2019-11-26
Artem Zhmurov
Remove the PBC management from
LINCS, SETTLE an
d
Leap
.
.
.
commit
|
commitdiff
|
tree
2019-11-25
Artem
Z
h
murov
Use s
a
me matri
x
for P
a
rri
n
ello-Rahm
a
n
and B
e
ren
d
se
n
.
.
.
commit
|
commitdiff
|
tree
2019-11-25
Artem Zhmurov
Fix index m
a
p
p
ing i
s
s
u
e wit
h
L
I
NCS on
G
PU
commit
|
commitdiff
|
tree
2019-11-23
Artem Zhm
u
r
o
v
New coo
l
quo
t
e
commit
|
commitdiff
|
tree
2019-11-20
Artem Zhm
u
rov
A
d
d
D
2H copies for the checkpointing
commit
|
commitdiff
|
tree
2019-11-20
Artem Z
h
murov
Move the copy of the vel
o
cities for the outp
u
t closer
.
.
.
commit
|
commitdiff
|
tree
2019-11-19
Artem Z
h
mur
o
v
F
i
x
i
cc-
1
9 war
n
i
n
g in n
i
ghtly matrix
commit
|
commitdiff
|
tree
2019-11-15
Artem
Z
hm
u
rov
Removin
g
code
dup
l
i
cat
i
on
s
i
n
St
a
teP
r
opaga
t
or
D
ataGpu
commit
|
commitdiff
|
tree
2019-11-13
Ar
t
em
Zhmurov
Use sam
e
matrix for Parri
n
e
l
lo-Rahman and Bere
n
dsen
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Artem Z
h
murov
Remove excessi
v
e
H2D
a
nd D2H c
o
pies of forces when
.
.
.
commit
|
commitdiff
|
tree
2019-10-29
A
rtem Zhmurov
Disable GPU update when c
o
ordina
t
es swapping is ena
b
led
commit
|
commitdiff
|
tree
2019-10-29
Artem Zhmurov
S
w
it
c
h the GPU
buffer ops on w
h
en update i
s
on GPU
commit
|
commitdiff
|
tree
next