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Remove two-stage initialization in DeviceStream
2020-09-29
A
r
te
m
Zhm
u
rov
R
emove
t
wo-stage init
i
alization in DeviceStream
commit
|
commitdiff
|
tree
2020-09-29
Alan Gray
Redevelopment of
GPU
F
or
c
e Red
u
ction/Bu
f
fer Ops
commit
|
commitdiff
|
tree
2020-09-28
Giova
n
n
i
Bussi
Fixed incorre
c
t en
u
m
commit
|
commitdiff
|
tree
2020-09-28
Artem Zhmurov
add d
e
t
e
ction of CPX 5300 w/ 2FM
A
s
commit
|
commitdiff
|
tree
2020-09-25
Paul Bau
e
r
Fix bad log
i
c in regr
e
ssiontest branch selection
commit
|
commitdiff
|
tree
2020-09-24
Pau
l
Bauer
Allow
d
ep
l
o
yment
o
f
nightly
w
ebpa
g
e
t
o server
commit
|
commitdiff
|
tree
2020-09-23
A
l
a
n G
r
ay
Add re
g
ression
t
ests f
o
r
g
pucomm paths
commit
|
commitdiff
|
tree
2020-09-22
C
hristian B
l
au
Nelder-
M
e
a
d downhill
s
implex optimisation
commit
|
commitdiff
|
tree
2020-09-21
Pasc
a
l
Me
r
z
Checkpointdata DD followup
commit
|
commitdiff
|
tree
2020-09-21
Gilles
G
ou
a
i
l
lardet
si
m
d
/impl_none: add
m
i
s
s
ing macr
o
s
commit
|
commitdiff
|
tree
2020-09-21
Magnus Lundborg
AW
H
avoid
c
onstru
c
to
r
s
only differing
i
n
paramete
r
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Artem
Z
h
m
uro
v
Do not r
u
n PinnedMemoryCheck
e
rTest when there
are
n
o
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Andre
y
Al
e
kseenko
Add NVID
I
A
GPU
c
ompatib
i
lity check, following issue
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
A
rte
m
Zhmurov
Set active device when the device str
e
am manager
i
s
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Art
e
m Zhmurov
A
llow us
i
ng old
environment
v
a
r
iables, but print dep
r
ecation
.
.
.
commit
|
commitdiff
|
tree
2020-09-18
Be
r
k Hess
Rem
o
ve cutoff_scheme from t_forcerec and in
t
eract
i
on
_
con
s
t_t
commit
|
commitdiff
|
tree
2020-09-17
Artem
Z
hm
u
rov
Remove
the CPU hardware context from th
e
general list
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
Mark Abraha
m
Activate AM
D
OpenCL build in release matrix
commit
|
commitdiff
|
tree
2020-09-16
Christian Blau
Exten
d
user d
o
c
s on affine transformations for densiti
e
s
commit
|
commitdiff
|
tree
2020-09-16
P
a
scal Merz
I
mpl
e
ment modular
checkpointing
commit
|
commitdiff
|
tree
2020-09-15
Art
e
m Z
h
murov
Use com
m
o
n dev
i
ce conte
x
t heade
r
fo
r
Open
C
L
commit
|
commitdiff
|
tree
2020-09-15
Paul B
a
u
e
r
B
reak of
f
some tests from m
d
run tests
commit
|
commitdiff
|
tree
2020-09-15
M
.
Eric Irr
g
a
ng
Remove out
d
a
ted
w
orkar
o
und
.
commit
|
commitdiff
|
tree
2020-09-15
Berk Hess
O
nly extend Ewald ta
b
l
e
w
hen necessary
commit
|
commitdiff
|
tree
2020-09-15
Erik
Li
n
dahl
Enable GMX_GPU=SYCL compil
e
s
commit
|
commitdiff
|
tree
2020-09-15
Alan Gray
P
ass
devF
l
ags into
c
r
eateSimulationWorkload
repl
a
cing
.
.
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
E
r
i
c Irrg
a
ng
Refine the CMakeLists
.
txt
fo
r
MPI
g
mxapi tes
t
s
.
commit
|
commitdiff
|
tree
2020-09-13
Berk Hess
De
c
ouple
nsttco
u
ple and
n
st
p
coup
l
e f
r
om nstlist
commit
|
commitdiff
|
tree
2020-09-11
Arte
m
Zhmurov
D
efine stubs fo
r
G
P
U
data structures in SY
C
L to m
a
ke
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Rolan
d
Schulz
Fix Visua
l
S
t
udio build
commit
|
commitdiff
|
tree
2020-09-10
Ro
l
and Schulz
S
imp
i
fy CheckpointData
commit
|
commitdiff
|
tree
2020-09-08
A
lan Gray
Bug fix in
call to deviceStreamMa
n
ager
const
r
uctor
commit
|
commitdiff
|
tree
2020-09-08
Pascal
Merz
Mak
e
legac
y
energy
el
e
m
ents use CheckpointD
a
ta
commit
|
commitdiff
|
tree
2020-09-07
Artem Zhmurov
Access the device statu
s
directly, remove the
g
etter
commit
|
commitdiff
|
tree
2020-09-06
Pascal Me
r
z
Prepare legacy checkpoint
for modular
s
imulator checkpointing
commit
|
commitdiff
|
tree
2020-09-03
Magnus
L
un
d
borg
Print lambda state to log file if using AWH for FEP
.
commit
|
commitdiff
|
tree
2020-09-02
Ber
k
H
ess
Enabl
e
splittin
g
o
f
listed interaction calc
u
lation
commit
|
commitdiff
|
tree
2020-09-02
Gilles
G
ou
a
illardet
F
i
x
improved
SIM
D
a
n
g
les()
commit
|
commitdiff
|
tree
2020-08-31
Paul B
a
uer
M
erge br
a
nch 'rele
a
se-2020' into maste
r
commit
|
commitdiff
|
tree
2020-08-26
Mar
k
Abr
a
ham
P
e
rmit
b
u
ild with CU
D
A 1
1
.
0
commit
|
commitdiff
|
tree
2020-08-26
Gilles Gouaillar
d
et
fix check_as
s
ign_interactions_
a
tom()
commit
|
commitdiff
|
tree
2020-08-20
Erik Lindahl
Enable
CI te
s
ting of OpenAPI / OpenCL
commit
|
commitdiff
|
tree
2020-08-17
Mark
A
braham
Restor
e
u
s
e
o
f CUDA 11
.
0 in CI
commit
|
commitdiff
|
tree
2020-08-17
Paul
B
auer
Fix cl
a
n
g
-
for
m
at
commit
|
commitdiff
|
tree
2020-08-17
Ma
r
k Abraham
Build few
e
r unnece
s
sary S
I
M
D
kernels in
C
I
commit
|
commitdiff
|
tree
2020-08-16
Pasca
l
M
e
rz
Modular simulator: D
o
n'
t
wrap std::func
t
io
n
i
n
unique_ptr
commit
|
commitdiff
|
tree
2020-08-14
Ar
t
em Z
h
murov
Fix
DeviceStreamManager tests
commit
|
commitdiff
|
tree
2020-08-12
Jeff Hammond
imple
m
ent
AVX-512 se
c
ond FMA
d
et
e
ction
commit
|
commitdiff
|
tree
2020-08-07
M
ark Abra
h
am
Fi
x
release build warning
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric
I
rrgang
F
i
x some minor t
y
p
e
setting i
s
sues
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric Irrgang
Improve install docs links
.
commit
|
commitdiff
|
tree
2020-07-31
Berk Hess
M
ove forei
g
n
potential energy accumula
t
io
n
commit
|
commitdiff
|
tree
2020-07-29
M
.
Eric Irrgang
Use GMXAPI CMake
o
ption
gu
a
rd f
o
r gmxap
i
target
de
c
laration
.
commit
|
commitdiff
|
tree
2020-07-29
Kevin Boyd
F
ix u
n
define
d
beha
v
i
o
r
f
l
a
gged by
UBSAN
commit
|
commitdiff
|
tree
2020-07-29
Art
e
m Zhm
u
rov
R
e
vert c++-17
feat
u
res that are not supp
o
rted b
y
CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
Pau
l
Bauer
Re
v
ert "Chan
g
e bui
l
d
s that use faili
n
g docke
r
container
s
"
commit
|
commitdiff
|
tree
2020-07-09
P
a
ul Bauer
Prepare for G
R
OMAC
S
2
0
20
.
4
commit
|
commitdiff
|
tree
2020-07-09
Paul Bauer
GROMAC
S
version 2020
.
3
commit
|
commitdiff
|
tree
2020-07-01
R
oland Schulz
S
im
p
li
f
y
Iterators
commit
|
commitdiff
|
tree
2020-07-01
Paul Ba
u
e
r
Dis
a
ble failing buil
d
s
for maste
r
bran
c
h
commit
|
commitdiff
|
tree
2020-06-26
Paul Bauer
Make
D
SSP defau
l
t path configurabl
e
commit
|
commitdiff
|
tree
2020-06-26
Roland
Sc
h
ulz
M
K
L
N
ULL->nullptr and remove dead code
commit
|
commitdiff
|
tree
2020-06-25
Ma
r
k Abraham
Restored t
h
e comment
commit
|
commitdiff
|
tree
2020-06-25
A
r
t
em
Z
hm
u
r
o
v
Mak
e
c
l
_nbparam into a struc
t
commit
|
commitdiff
|
tree
2020-06-24
B
erk Hess
Add cla
s
s Liste
d
F
o
rces
commit
|
commitdiff
|
tree
2020-06-24
Berk Hess
C
h
ange grompp d
i
sres cost
to li
n
e
a
r
commit
|
commitdiff
|
tree
2020-06-24
R
o
land
Schulz
Fi
x
c
l
FFT bui
l
d without
GMX_LOAD_PLUGINS
commit
|
commitdiff
|
tree
2020-06-23
B
erk H
e
s
s
Add
v
irtual
s
ite
wit
h
o
n
e constructing atom
commit
|
commitdiff
|
tree
2020-06-23
Kevin B
o
yd
[WIP]
R
u
n reg
r
e
ssion t
e
sts unde
r
ASAN
commit
|
commitdiff
|
tree
2020-06-22
M
.
E
ric Irrgan
g
Reforma
t
pairs
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
E
ric Irrga
n
g
Us
e
Gromacs:
:
gmx ta
r
get to hint gmxapi tests
.
commit
|
commitdiff
|
tree
2020-06-17
Erik Lindahl
Sim
p
l
i
fied uniform
GPU sele
c
ti
o
n in CMake
commit
|
commitdiff
|
tree
2020-06-15
Eri
k
L
i
ndahl
Repla
c
e
t
riv
a
lue options with p
l
ain boolean
s
commit
|
commitdiff
|
tree
2020-06-12
Artem
Z
hmurov
Replace
c
om
p
ile_cpp_as_cuda(
.
.
.
) wit
h
C
U
DA runtim
e
.
.
.
commit
|
commitdiff
|
tree
2020-06-11
Pa
u
l Bauer
F
ix f
a
lse
i
nitialization
val
u
es in gmx hb
o
nd
commit
|
commitdiff
|
tree
2020-06-10
Paul B
a
u
er
Pr
o
pe
r
fi
x
for
gmx do_dssp
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric Ir
r
g
ang
Compartmental
i
ze jo
b
rules
.
commit
|
commitdiff
|
tree
2020-06-09
Artem Z
h
murov
Make
SD stuff private for upda
t
e
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmurov
Make SD stuff pr
i
vate for upd
a
te
.
cpp
commit
|
commitdiff
|
tree
2020-06-05
Pa
u
l Baue
r
Fix se
g
mentation fault when reading energ
y
terms
commit
|
commitdiff
|
tree
2020-06-05
Berk Hess
Remo
v
e COM from
SETTLE
commit
|
commitdiff
|
tree
2020-06-05
Artem Zhmurov
Ma
k
e
a
e
rror message
l
ess c
o
n
fusing
commit
|
commitdiff
|
tree
2020-06-05
Pa
u
l Bauer
Use molt
y
pe directly for obtaining
r
esidueAtomRan
g
es
commit
|
commitdiff
|
tree
2020-06-04
P
aul Baue
r
Ad
d
ability t
o
c
hose regressiontest commit
a
nd bra
n
c
h
commit
|
commitdiff
|
tree
2020-06-04
Ter
r
y
Mahaffe
y
R
e
m
ove the c++14
f
lag
f
o
r CUDA
b
uilds on Window
s
.
T
his
.
.
.
commit
|
commitdiff
|
tree
2020-06-04
A
rte
m
Zh
m
ur
o
v
Cool quote
commit
|
commitdiff
|
tree
2020-06-03
Erik Lindahl
Remo
v
e 'register' stora
g
e class in clF
F
T
commit
|
commitdiff
|
tree
2020-06-03
Gi
l
les Goua
i
llardet
nonbonde
d
-
benchmark: run combrule=n
o
ne when the -all
.
.
.
commit
|
commitdiff
|
tree
2020-06-02
Paul Ba
u
er
Add function to get residue start and end
commit
|
commitdiff
|
tree
2020-06-01
Mark Abrah
a
m
Fix atomics configure test
commit
|
commitdiff
|
tree
2020-05-29
Mark Ab
r
a
h
a
m
Make Cygwin build wo
r
k
commit
|
commitdiff
|
tree
2020-05-28
M
.
E
ric Irrg
a
ng
Re
m
ove unused
(
and broke
n
) image fr
o
m
Docker
image
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
Artem Zhmurov
R
emove
the dependen
c
e on Co
n
stra
i
nts object on
t_m
d
a
t
o
ms
commit
|
commitdiff
|
tree
2020-05-25
Paul Bauer
Fix clang-
t
id
y
w
a
rnings
commit
|
commitdiff
|
tree
2020-05-23
P
a
ul Bauer
Moder
n
i
ze con
v
e
rt-tpr
commit
|
commitdiff
|
tree
2020-05-23
Paul Bauer
Add te
s
ts for tool he
l
p output writi
n
g
commit
|
commitdiff
|
tree
2020-05-22
P
a
u
l
Bauer
Avo
i
d
parsing of fat
a
lerr
o
r
.
cpp as
li
n
t failure
commit
|
commitdiff
|
tree
2020-05-15
A
r
tem
Z
hmu
r
ov
Unify CUDA and OpenC
L
lookup-table c
r
eation
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
Reduce c
o
nsole log output from s
a
mple_restraint tests
.
commit
|
commitdiff
|
tree
2020-05-14
Ber
k
Hess
Extract postProcessForceWith
S
hiftFor
c
es()
commit
|
commitdiff
|
tree
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