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Use init(..) function to build DeviceContext
2020-03-10
Artem Z
h
murov
U
se init(
.
.
) function to build Dev
i
ce
C
ontext
commit
|
commitdiff
|
tree
2020-03-07
Berk Hess
Make
shake
w
o
r
k without g
r
aph
commit
|
commitdiff
|
tree
2020-03-04
Mark
Abraham
Improve TPI
h
andling
commit
|
commitdiff
|
tree
2020-03-02
Berk H
e
ss
Fix center of mass motio
n
re
m
o
val w
i
th
f
rozen atom
s
commit
|
commitdiff
|
tree
2020-03-02
Art
e
m Zhm
u
rov
Update the message on whether updat
e
an
d
c
o
nstraints
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Remove frozen
a
toms f
r
om
V
CM gr
o
up
s
commit
|
commitdiff
|
tree
2020-02-27
Pascal
Merz
Loosen gmxap
i
st
o
p
s
i
gn
a
ler test
commit
|
commitdiff
|
tree
2020-02-27
P
a
s
c
al
M
erz
E
xtract and ex
p
o
s
e functio
n
to determi
n
e whether molecules
.
.
.
commit
|
commitdiff
|
tree
2020-02-26
Szilár
d
Páll
Remove o
u
t
d
ated PME
-
GPU
l
imitation
in user guide
commit
|
commitdiff
|
tree
2020-02-25
Magn
u
s Lundbor
g
F
ix o
u
t of sync checkpoint
files in
s
imu
l
ations sh
a
r
i
ng
.
.
.
commit
|
commitdiff
|
tree
2020-02-24
Pau
l
Bauer
Fix clang-6 im
a
ge template
commit
|
commitdiff
|
tree
2020-02-20
A
rtem Zhmurov
Use CUDA
float3 vector
t
ype instead o
f
f
v
ec in
G
PU
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Paul Baue
r
W
orkaround for Gitla
b
archive siz
e
commit
|
commitdiff
|
tree
2020-01-29
Magnus
Lundborg
More SIMD prepa
r
ations in the FE
c
alcu
l
atio
n
s
commit
|
commitdiff
|
tree
2020-01-29
Paul
B
auer
Add repl
a
cemen
t
for s
y
mbol ta
b
le
commit
|
commitdiff
|
tree
2020-01-27
M
a
rk Abr
a
ham
Remove e
l
ement-size member fields
commit
|
commitdiff
|
tree
2020-01-27
M
a
rk Abraham
Make N
b
nxn
G
pu cl
a
ss wit
h
constructo
r
commit
|
commitdiff
|
tree
2020-01-24
S
zilárd Pá
l
l
Add
t
arget
f
or
o
ffline PME Ope
n
CL compilation
commit
|
commitdiff
|
tree
2020-01-24
Magnu
s
Lundborg
Removed SC R
P
ower 48 fr
o
m
FEP kernel
commit
|
commitdiff
|
tree
2020-01-17
Mark Abraham
Regulariz
e
nbnxm
module do
x
yge
n
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
Fix
b
a
d
link in developer docs
commit
|
commitdiff
|
tree
2020-01-17
Berk Hess
A
d
d check fo
r
shells and GPU update
commit
|
commitdiff
|
tree
2020-01-13
P
aul Bauer
Revert "E
x
c
lude build-sys
t
em file
s
from CP
a
ck"
commit
|
commitdiff
|
tree
2020-01-13
C
hristoph Junghans
g
m
xManageMPI
.
c
make: conv
e
rt MPI FLAGS to lists
commit
|
commitdiff
|
tree
2020-01-09
Ma
r
k
Abraham
Clean up
e
w
ald module internals
commit
|
commitdiff
|
tree
2020-01-09
Mark Abraham
Split lines with
many
c
opy
r
ight years
commit
|
commitdiff
|
tree
2020-01-03
M
.
Eri
c
Irrgan
g
Remove tran
s
i
t
i
onal
l
i
n
ks for
o
n
l
i
n
e
gmx
a
pi Python
.
.
.
commit
|
commitdiff
|
tree
2020-01-01
Paul Baue
r
GROMAC
S
2020 release
commit
|
commitdiff
|
tree
2020-01-01
Erik Lindahl
Add link
t
o paper explaining
GROMO
S
twin-range issues
.
commit
|
commitdiff
|
tree
2019-12-31
Mark Abraham
Avoid 386 O
3
codegen bug ev
e
n more
commit
|
commitdiff
|
tree
2019-12-31
A
r
tem Zhmuro
v
I
n
form user why forc
i
n
g
GPU update is not
p
ossible
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Add d
e
scr
i
pti
o
n of GMX_FORCE_UPDATE_DEF
A
ULT_GPU dev
.
.
.
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Fix gpuupdate matrix
commit
|
commitdiff
|
tree
2019-12-28
Artem Zhm
u
r
o
v
Change the
beha
v
ior
o
f
th
e
GP
U
updat
e
U
I
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
M
erge "Merge origin
/
r
ele
a
se-201
9
into
r
e
lease-2020
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
P
a
ul Bauer
R
e
move m
e
m
b
ed
fr
o
m features
commit
|
commitdiff
|
tree
2019-12-28
M
a
rk Abr
a
h
a
m
R
e
m
o
ve support for ARMv7
commit
|
commitdiff
|
tree
2019-12-28
M
a
rk Abr
a
h
a
m
Stop testing ARMv7
commit
|
commitdiff
|
tree
2019-12-20
Szilárd Pál
l
Enable buffer ops when GM
X
_
G
PU_DD_CO
M
M
S is se
t
commit
|
commitdiff
|
tree
2019-12-19
Paul B
a
uer
Fix regressio
n
tests fai
l
ing wit
h
c
t
es
t
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
Ig
n
ore
b
uild host
f
or CI bui
l
ds
commit
|
commitdiff
|
tree
2019-12-17
Mark
Abraham
Fix th
a
t
t
ests intende
d
for multiple ranks run
that way
commit
|
commitdiff
|
tree
2019-12-16
Szilárd
Páll
Fi
x
t
h
e GPU bonded s
t
r
e
am with 1 PP + 1 PME ra
n
k
commit
|
commitdiff
|
tree
2019-12-16
B
e
rk
H
ess
Use L
i
stOfLists in
gmx_mtop
_
t and
gmx_localtop_t
commit
|
commitdiff
|
tree
2019-12-15
Ch
r
i
stia
n
Blau
Fix densi
t
yfitting stalling
and
e
nergi
e
s
commit
|
commitdiff
|
tree
2019-12-14
Mark Abraham
Si
m
plify gmxapi RPATH h
a
ndling
commit
|
commitdiff
|
tree
2019-12-12
Mark A
b
raham
Merge "Mer
g
e branch 'orig
i
n
/
r
e
lea
s
e-
2
020' in
t
o
m
aster"
commit
|
commitdiff
|
tree
2019-12-12
Artem Zh
m
u
rov
All
o
w using GPU update with DD and u
p
date gr
o
ups
commit
|
commitdiff
|
tree
2019-12-11
Mark Abr
a
ham
Document DO
M
AINDE
C
O
M
P(
c
r) corr
e
c
tly
commit
|
commitdiff
|
tree
2019-12-11
P
a
ul Bauer
Test parallel
mpi only with openmp
commit
|
commitdiff
|
tree
2019-12-04
Mark Abraham
Added OpenCL bu
i
l
d to re
l
ease matrix
commit
|
commitdiff
|
tree
2019-12-04
M
a
rk
A
braham
Removed
u
nnecessary link
_
d
irect
o
ries
c
om
m
and
for
g
t
e
s
t
commit
|
commitdiff
|
tree
2019-11-29
Paul
Bauer
Fi
x
build error without thre
a
d or regular mp
i
commit
|
commitdiff
|
tree
2019-11-29
Ma
r
k Abraham
Merge branch release-20
1
9 into re
l
ease
-
2020
commit
|
commitdiff
|
tree
2019-11-29
Artem
Zh
m
u
r
ov
Rename some
varia
b
les in GPU Update
commit
|
commitdiff
|
tree
2019-11-28
Paul B
a
u
e
r
Check f
o
r usin
g
c
orr
e
ct hwloc headers
an
d
runtime
commit
|
commitdiff
|
tree
2019-11-28
A
r
t
em Z
h
murov
Clear device force
bu
f
f
e
r
if
it was reall
o
ca
t
e
d
commit
|
commitdiff
|
tree
2019-11-27
A
rt
e
m Zhmurov
Add method for c
o
ordinates s
c
a
l
ing into GPU u
p
date
.
.
.
commit
|
commitdiff
|
tree
2019-11-27
M
.
Eric Irrgang
Add gm
x
api_exten
s
ion tests to 'tests' targe
t
.
commit
|
commitdiff
|
tree
2019-11-27
Alan Gray
Event-based De
p
endency
f
or GPU Force Hal
o
Exchang
e
commit
|
commitdiff
|
tree
2019-11-26
M
a
rk Abraham
I
m
prove hand
l
ing o
f
ta
s
k
-assignmen
t
except
i
ons
commit
|
commitdiff
|
tree
2019-11-25
Alan Gray
F
i
x
race con
d
ition in GPU X ha
l
o
e
xchange w
i
th G
P
U
.
.
.
commit
|
commitdiff
|
tree
2019-11-24
Ch
r
istian Blau
I
nM
e
mor
y
Serializer with endianess s
w
ap
.
commit
|
commitdiff
|
tree
2019-11-21
Mark Abraham
Mer
g
e bran
c
h release-
2
020
commit
|
commitdiff
|
tree
2019-11-21
Mark Abrah
a
m
N
ew cool quo
t
e
commit
|
commitdiff
|
tree
2019-11-20
Artem Zhmurov
Add D2H copies for t
h
e ch
e
ck
p
ointin
g
commit
|
commitdiff
|
tree
2019-11-20
Ar
t
em Zhmurov
Mov
e
t
h
e co
p
y of th
e
vel
o
c
i
ties fo
r
th
e
o
utput
c
loser
.
.
.
commit
|
commitdiff
|
tree
2019-11-20
Berk Hess
Quiet p
d
b2gmx
a
nd use
gmx_fatal
commit
|
commitdiff
|
tree
2019-11-20
M
.
E
ric Irrgang
Remove stub content f
r
o
m
gmxapi docs
.
commit
|
commitdiff
|
tree
2019-11-16
Mark
A
b
r
a
h
am
R
e
laxe
d
listed
forces te
s
t tolerance
s
commit
|
commitdiff
|
tree
2019-11-06
Berk Hess
Deprecated sc-r-power=4
8
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Add build for clang-format
commit
|
commitdiff
|
tree
2019-11-04
Pa
u
l
Bauer
S
p
l
i
t
u
p
s
o
urce
code formatting scripts
commit
|
commitdiff
|
tree
2019-11-04
Teemu
Murtola
Updat
e
c
lang-f
o
rmat config
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric Irrg
a
ng
Impro
v
e uniformity of
OS X CMake configura
t
ion
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric
I
r
r
gang
Re
s
tore CM
a
ke convenience targets fo
r
samp
l
e_restrai
n
t
.
commit
|
commitdiff
|
tree
2019-10-31
Alan Gray
Remove dead
code for nbnxm H2
D
coordinate cop
y
event
commit
|
commitdiff
|
tree
2019-10-31
A
l
an Gray
B
ug fix for ev
e
nt passed to
G
PU comm
feat
u
res
commit
|
commitdiff
|
tree
2019-10-31
Pascal Merz
C
h
e
c
k for cont
r
adi
c
ti
n
g environment v
a
riables (mo
d
ula
r
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Mark Abraham
Tests for valid periodi
c
actions
commit
|
commitdiff
|
tree
2019-10-29
M
.
Eric Irrgang
Di
s
a
b
le it
s
tests when sample_
r
es
t
r
aint
i
s not the
.
.
.
commit
|
commitdiff
|
tree
2019-10-29
M
.
E
ric Irrg
a
ng
Decrease the maxi
m
um
a
ll
o
wed
P
ython ve
r
s
ion for gmxapi
.
commit
|
commitdiff
|
tree
2019-10-29
Artem
Zhmurov
Disable
GPU update
when coo
r
dinates swappin
g
is e
n
abled
commit
|
commitdiff
|
tree
2019-10-24
Berk Hess
Add bool
u
seDomainDecomposition
in mdr
u
nner
commit
|
commitdiff
|
tree
2019-10-24
B
erk
H
es
s
Ad
d
gmx_mtop_interacti
o
n_co
u
nt()
commit
|
commitdiff
|
tree
2019-10-23
ejjordan
Make t_nextnb an
implementation d
e
tail
commit
|
commitdiff
|
tree
2019-10-23
Pascal
M
erz
Co
r
rect for skewed
box before d
o
m
a
in
deco
m
po
s
ition
.
.
.
commit
|
commitdiff
|
tree
2019-10-23
A
lan
G
ray
E
n
a
ble
GPU
P
e
er Acce
s
s in
G
PU Utilities
commit
|
commitdiff
|
tree
2019-10-22
ejjord
a
n
Remove
u
nu
s
ed functions from gmxpr
e
pro
c
ess
commit
|
commitdiff
|
tree
2019-10-22
Ber
k
Hess
Require -ei for
e
s
se
n
t
i
al dynamics
commit
|
commitdiff
|
tree
2019-10-22
ejjordan
Rem
o
ve unused
f
un
c
t
io
n
ge
n
er
a
te_exc
l
s
and m
a
ke
c
lean_excls
.
.
.
commit
|
commitdiff
|
tree
2019-10-15
Be
r
k
H
ess
Cons
t
correctn
e
ss f
o
r
genhydro
commit
|
commitdiff
|
tree
2019-10-15
Paul Bauer
Fix b
u
g in pr
e
pro
c
essing
commit
|
commitdiff
|
tree
2019-10-14
M
.
Er
i
c
Irrgang
Fix logic
error in
g
mxapi
.
version
.
a
pi_is_at_least()
.
commit
|
commitdiff
|
tree
2019-10-13
Ma
r
k Abraham
E
nsure environment var
i
able use doe
s
not give warnings
commit
|
commitdiff
|
tree
2019-10-12
Berk Hess
Add class Fixe
d
C
apacityVector
commit
|
commitdiff
|
tree
2019-10-12
Artem Zhmurov
Centralize m
a
n
agement
o
f
coordin
a
tes read
y
on GPU event
commit
|
commitdiff
|
tree
2019-10-08
Prashanth Ka
n
duri
F
used two i
f
b
ranches with the sa
m
e c
o
nditional
commit
|
commitdiff
|
tree
2019-10-02
Car
s
ten
K
utzn
e
r
U
p
date the ww
w
link
t
o t
h
e
D
o
xygen doc
u
m
entation
i
n
.
.
.
commit
|
commitdiff
|
tree
2019-10-02
Berk Hess
Fi
x
harmless OpenMP
w
rite rac
e
commit
|
commitdiff
|
tree
next