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Set active device when the device stream manager is initialized
2020-09-20
Artem Zhmurov
Set active d
e
vice when
the devic
e
s
tream manager is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem Zhmurov
A
ll
o
w using old environ
m
ent variables
,
but
print depr
e
cation
.
.
.
commit
|
commitdiff
|
tree
2020-09-18
Berk Hess
Remove
c
utoff_sch
e
m
e f
r
om
t
_
force
r
ec
a
nd interaction_const_t
commit
|
commitdiff
|
tree
2020-09-17
Artem Z
h
mur
o
v
Remove
the CPU
h
ardware
c
o
ntext f
r
om
the general l
i
st
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
Mark Abr
a
h
am
Activat
e
AMD OpenCL bu
i
ld in release matrix
commit
|
commitdiff
|
tree
2020-09-16
Christian
Blau
E
x
tend use
r
docs on affine transf
o
rmatio
n
s f
o
r
d
ensities
commit
|
commitdiff
|
tree
2020-09-16
Pascal
Mer
z
Implem
e
nt modular checkpointing
commit
|
commitdiff
|
tree
2020-09-15
Artem Zhmurov
U
s
e
common
devi
c
e context hea
d
er for OpenCL
commit
|
commitdiff
|
tree
2020-09-15
Pau
l
Bauer
B
r
eak off s
o
m
e
tests f
r
om mdrun test
s
commit
|
commitdiff
|
tree
2020-09-15
M
.
Eric Irrgang
Re
m
o
v
e
outdated wo
r
karound
.
commit
|
commitdiff
|
tree
2020-09-15
Berk Hess
On
l
y
extend Ewald table when
n
e
cessary
commit
|
commitdiff
|
tree
2020-09-15
Erik Lindahl
Enable GMX
_
GPU=S
Y
CL compiles
commit
|
commitdiff
|
tree
2020-09-15
Alan Gray
Pass devF
l
ags into
c
reat
e
Simulat
i
onWorkload replaci
n
g
.
.
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
E
r
ic Irrga
n
g
Refin
e
the
CMakeLists
.
txt for MPI gmxapi test
s
.
commit
|
commitdiff
|
tree
2020-09-13
Berk H
e
s
s
D
ecouple
nsttc
o
u
p
le and nstpcoupl
e
from n
s
tlis
t
commit
|
commitdiff
|
tree
2020-09-11
Artem Zh
m
ur
o
v
D
efine s
t
ubs f
o
r GP
U
d
a
t
a
structures in SYCL t
o
make
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Roland Schulz
F
ix V
i
sual
S
t
u
d
io build
commit
|
commitdiff
|
tree
2020-09-10
Roland Sch
u
lz
Simpi
f
y CheckpointDa
t
a
commit
|
commitdiff
|
tree
2020-09-08
A
l
an Gray
Bug fix
in c
a
ll to
deviceStreamManager constructor
commit
|
commitdiff
|
tree
2020-09-08
Pascal Merz
Make legacy energy element
s
use C
h
ec
k
poi
n
t
Data
commit
|
commitdiff
|
tree
2020-09-07
Artem Zhmur
o
v
Ac
c
ess the de
v
ice sta
t
us
d
i
r
e
c
t
l
y, remove
t
he gette
r
commit
|
commitdiff
|
tree
2020-09-06
Pascal Merz
Prepar
e
lega
c
y
checkpoin
t
for modular
s
imulator ch
e
ckpointing
commit
|
commitdiff
|
tree
2020-09-03
Ma
g
nus Lundborg
P
r
in
t
lambda state to l
o
g
f
ile if u
s
ing AWH
f
o
r
FEP
.
commit
|
commitdiff
|
tree
2020-09-02
Berk Hes
s
Enable spli
t
ting of list
e
d interacti
o
n
calculat
i
on
commit
|
commitdiff
|
tree
2020-09-02
G
i
lles Gouaillardet
Fix im
p
rov
e
d SIMD an
g
les()
commit
|
commitdiff
|
tree
2020-08-31
Paul
Bauer
Merge branch '
r
elease-20
2
0' i
n
to mas
t
er
commit
|
commitdiff
|
tree
2020-08-26
M
a
r
k Abraham
Permit build with CUDA
1
1
.
0
commit
|
commitdiff
|
tree
2020-08-26
Gilles G
o
uailla
r
det
fix check_
a
ssign_i
n
ter
a
ctions_ato
m
()
commit
|
commitdiff
|
tree
2020-08-20
Erik Lindahl
E
nable C
I
testing of OpenAPI /
OpenCL
commit
|
commitdiff
|
tree
2020-08-17
M
a
rk Abra
h
a
m
Restore use
of
C
UDA 11
.
0 in CI
commit
|
commitdiff
|
tree
2020-08-17
Paul Bauer
Fix clang-format
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Build f
e
w
er unn
e
cessary SIMD kernels
in CI
commit
|
commitdiff
|
tree
2020-08-16
Pas
c
al Merz
M
o
d
u
lar
s
imulator: Don't w
r
a
p
s
td::f
u
nct
i
on in unique_ptr
commit
|
commitdiff
|
tree
2020-08-14
A
rtem Zhmur
o
v
Fi
x
DeviceStreamManager tests
commit
|
commitdiff
|
tree
2020-08-12
Jeff Hammond
i
m
p
lement AVX-5
1
2
second F
M
A detection
commit
|
commitdiff
|
tree
2020-08-07
Ma
r
k Abraham
Fix
release build warning
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric Irrgan
g
Fix
s
ome mi
n
or types
e
tting issues
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric
I
r
r
gang
Imp
r
o
ve i
n
stall docs links
.
commit
|
commitdiff
|
tree
2020-07-31
B
erk H
e
ss
Move forei
g
n
potentia
l
energy
a
ccumulation
commit
|
commitdiff
|
tree
2020-07-29
M
.
Eric Irrga
n
g
Use
G
MXAPI CMake option guard for gmxapi target
declaration
.
commit
|
commitdiff
|
tree
2020-07-29
Kevi
n
Boyd
Fix undefined behavior fl
a
g
g
ed by UB
S
A
N
commit
|
commitdiff
|
tree
2020-07-29
Artem Zhmurov
Revert
c++-17 f
e
atures that are not su
p
po
r
ted by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
Paul Bauer
Revert "Cha
n
ge builds
that use
f
ailing docker containers"
commit
|
commitdiff
|
tree
2020-07-09
Paul Bauer
P
repa
r
e fo
r
GR
O
MACS 20
2
0
.
4
commit
|
commitdiff
|
tree
2020-07-09
Pa
u
l B
a
uer
G
R
OMACS versi
o
n 2020
.
3
commit
|
commitdiff
|
tree
2020-07-01
Roland Schu
l
z
Simplify Iterators
commit
|
commitdiff
|
tree
2020-07-01
Paul Bauer
D
i
s
able
f
a
i
ling builds for master branch
commit
|
commitdiff
|
tree
2020-06-26
Paul B
a
uer
Make DSSP def
a
u
lt path c
o
n
f
igurable
commit
|
commitdiff
|
tree
2020-06-26
Rolan
d
Schulz
MKL NU
L
L->nullptr and
r
emove dead code
commit
|
commitdiff
|
tree
2020-06-25
M
ark Abraha
m
R
estored the comment
commit
|
commitdiff
|
tree
2020-06-25
Ar
t
em
Zh
m
urov
Make cl_n
b
param i
n
t
o
a s
t
ruct
commit
|
commitdiff
|
tree
2020-06-24
Berk Hes
s
A
d
d
class ListedForces
commit
|
commitdiff
|
tree
2020-06-24
Ber
k
Hess
Change grom
p
p
d
i
sr
e
s
c
o
s
t to linea
r
commit
|
commitdiff
|
tree
2020-06-24
R
o
l
and Schulz
Fix clFFT bu
i
ld w
i
thout GMX
_
LOAD_PL
U
GINS
commit
|
commitdiff
|
tree
2020-06-23
Be
r
k Hess
Add virtual site
w
ith on
e
co
n
structing atom
commit
|
commitdiff
|
tree
2020-06-23
Kevin Boyd
[WIP
]
R
un re
g
re
s
sion tests un
d
e
r
ASAN
commit
|
commitdiff
|
tree
2020-06-22
M
.
E
r
ic
I
rrgang
Reforma
t
pa
i
rs
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Irr
g
ang
U
s
e
G
r
omacs::gmx tar
g
e
t
to hint gmxapi te
s
ts
.
commit
|
commitdiff
|
tree
2020-06-17
Erik Lindahl
Simplifie
d
u
ni
f
orm GPU selectio
n
in CMake
commit
|
commitdiff
|
tree
2020-06-15
Erik Lindahl
R
e
place triv
a
lue
op
t
i
ons with plain
booleans
commit
|
commitdiff
|
tree
2020-06-12
Artem Zhmurov
Replace compile_cpp_a
s
_c
u
da(
.
.
.
) wit
h
CUDA runtime
.
.
.
commit
|
commitdiff
|
tree
2020-06-11
Paul Bau
e
r
Fix false initi
a
lizati
o
n values in gmx hbond
commit
|
commitdiff
|
tree
2020-06-10
P
aul Bauer
Prope
r
fix for gmx do_dssp
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric Irrgan
g
Compar
t
m
en
t
a
lize job rules
.
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmurov
M
a
ke SD stuff private
f
or
u
pdate
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
Ar
t
e
m
Zhmurov
Make S
D
stuff p
r
iv
a
te
for update
.
cpp
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
F
ix s
e
gmentat
i
on
fault
w
hen r
e
adin
g
energ
y
ter
m
s
commit
|
commitdiff
|
tree
2020-06-05
B
erk Hess
Remove COM from SETTL
E
commit
|
commitdiff
|
tree
2020-06-05
A
r
t
em Zhmur
o
v
Make a error
m
essag
e
less confusing
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
Use moltyp
e
directl
y
for obtain
i
ng residueAt
o
m
R
anges
commit
|
commitdiff
|
tree
2020-06-04
Paul B
a
uer
A
d
d ability to chose re
g
ressiontest commit
and branch
commit
|
commitdiff
|
tree
2020-06-04
Terry Mah
a
ffey
R
emove t
h
e c++14 flag
f
or CUDA b
u
i
lds on Windows
.
This
.
.
.
commit
|
commitdiff
|
tree
2020-06-04
A
r
tem Zhmurov
Coo
l
quote
commit
|
commitdiff
|
tree
2020-06-03
Erik Lindahl
R
emov
e
'
re
g
ister' storage
clas
s
in clFFT
commit
|
commitdiff
|
tree
2020-06-03
Gi
l
les Gouaill
a
rdet
nonbonded-benchmark: run combrul
e
=none when the -all
.
.
.
commit
|
commitdiff
|
tree
2020-06-02
Paul
B
auer
Add
f
u
n
ction to get residue start and end
commit
|
commitdiff
|
tree
2020-06-01
M
a
r
k Abr
a
ham
F
i
x atom
i
cs configure test
commit
|
commitdiff
|
tree
2020-05-29
Ma
r
k Abra
h
am
Make
Cygwin build work
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eri
c
I
r
r
g
an
g
Remove
u
nused
(
and broken) im
a
ge from Docker image
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
Artem
Z
hmu
r
ov
Rem
o
ve
the dependence on C
o
nstraint
s
object o
n
t_m
d
a
toms
commit
|
commitdiff
|
tree
2020-05-25
P
aul
Bauer
Fix clang-tidy warnings
commit
|
commitdiff
|
tree
2020-05-23
P
a
u
l Baue
r
Mode
r
nize convert-
t
pr
commit
|
commitdiff
|
tree
2020-05-23
Paul Bauer
Add tests f
o
r tool help outp
u
t w
r
iting
commit
|
commitdiff
|
tree
2020-05-22
Paul Baue
r
Avoi
d
parsi
n
g of f
a
talerror
.
cpp as lint fai
l
ure
commit
|
commitdiff
|
tree
2020-05-15
Artem Zhmurov
Unify CUDA a
n
d Ope
n
CL lookup-
t
able
cre
a
t
i
o
n
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
r
ic Irrg
a
ng
R
educe c
o
nsole
l
og output from
s
ample_re
s
traint tests
.
commit
|
commitdiff
|
tree
2020-05-14
Berk Hess
Extract postPro
c
es
s
ForceWithSh
i
ftForc
e
s()
commit
|
commitdiff
|
tree
2020-05-14
Paul Ba
u
er
Av
o
id CI erro
r
s from overloading resources
commit
|
commitdiff
|
tree
2020-05-12
B
er
k
Hess
E
xt
r
act
h
elpe
r
force
b
uf
f
ers to a sep
a
r
a
t
e
class
commit
|
commitdiff
|
tree
2020-05-12
Berk Hess
R
ef
a
c
t
or virtual site interf
a
ce
commit
|
commitdiff
|
tree
2020-05-12
Pau
l
Bauer
Fix ar
c
hive b
u
ild
commit
|
commitdiff
|
tree
2020-05-07
Berk
H
ess
Avoid warning during P
M
E
t
uni
n
g
commit
|
commitdiff
|
tree
2020-05-06
Paul Bau
e
r
Merge branch 'origin/r
e
l
e
ase-2020' i
n
to master
commit
|
commitdiff
|
tree
2020-05-05
Pau
l
Ba
u
er
Fix copy
r
ight
commit
|
commitdiff
|
tree
2020-05-04
Paul Ba
u
er
U
se te
s
t conversion script from
s
ou
r
ce
commit
|
commitdiff
|
tree
2020-05-04
Pa
u
l Bau
e
r
Fi
x
incorrect h
e
ader an
d
lint
e
r
s
cripts
commit
|
commitdiff
|
tree
2020-05-04
P
asca
l
Merz
Catch errors in v-res
c
al
e
and Parrinello-Rahman checkpointing
commit
|
commitdiff
|
tree
2020-05-01
P
aul Bauer
Prepare
for 2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Pau
l
B
aue
r
GROMACS version 2020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Pa
u
l B
a
uer
Prin
t
base commit for source
linters
commit
|
commitdiff
|
tree
next