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Remove the CPU hardware context from the general list of test hardware contexts
2020-09-17
Artem Zh
m
u
r
ov
Remove the CPU har
d
wa
r
e context from th
e
general list
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
M
ark Abraham
Acti
v
a
te
A
M
D OpenCL build i
n
relea
s
e matrix
commit
|
commitdiff
|
tree
2020-09-16
Christian Blau
Extend user docs on affine
transformati
o
ns for densities
commit
|
commitdiff
|
tree
2020-09-16
Pa
s
cal Merz
Imple
m
ent modular chec
k
p
ointing
commit
|
commitdiff
|
tree
2020-09-15
Artem Zhmurov
U
s
e common devi
c
e context header for OpenCL
commit
|
commitdiff
|
tree
2020-09-15
Paul
Bauer
Break of
f
some te
s
ts from mdrun tests
commit
|
commitdiff
|
tree
2020-09-15
M
.
Eric Irrgang
Remove ou
t
dated wor
k
a
r
ound
.
commit
|
commitdiff
|
tree
2020-09-15
Berk H
e
ss
Only ext
e
nd Ewal
d
table w
h
en
n
e
cessary
commit
|
commitdiff
|
tree
2020-09-15
Eri
k
Lindahl
Enable GMX_GPU=SYCL
compiles
commit
|
commitdiff
|
tree
2020-09-15
Alan Gray
Pass devFlags into c
r
eateSimulationWorklo
a
d
rep
l
acin
g
.
.
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
Er
i
c
I
rrgang
R
efin
e
the CMakeLists
.
txt for MPI gmxapi tests
.
commit
|
commitdiff
|
tree
2020-09-13
B
er
k
Hess
Decouple nsttcouple
and nstpcouple
from nstlist
commit
|
commitdiff
|
tree
2020-09-11
Artem Zhmu
r
o
v
Define
s
tubs
for GPU data structures in SYCL to make
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
R
o
l
and Schulz
Fix Visual St
u
dio build
commit
|
commitdiff
|
tree
2020-09-10
Ro
l
and Schulz
Simpi
f
y
CheckpointData
commit
|
commitdiff
|
tree
2020-09-08
Alan Gray
B
u
g fix
i
n call
t
o deviceS
t
reamManager
c
ons
t
ructor
commit
|
commitdiff
|
tree
2020-09-08
Pascal Merz
Make legacy energy elements us
e
Checkpo
i
ntDa
t
a
commit
|
commitdiff
|
tree
2020-09-07
Artem Zhmurov
Access
the device
s
tatus directl
y
, remove
t
he getter
commit
|
commitdiff
|
tree
2020-09-06
Pascal Merz
Prepare legacy che
c
kpoint for modula
r
si
m
ulator checkpointing
commit
|
commitdiff
|
tree
2020-09-03
Mag
n
us Lundborg
Print lambda stat
e
to
l
og fil
e
if usi
n
g AWH for FE
P
.
commit
|
commitdiff
|
tree
2020-09-02
Berk He
s
s
En
a
b
le spli
t
ting of listed
i
nt
e
r
a
ction
c
a
lcul
a
tion
commit
|
commitdiff
|
tree
2020-09-02
Gilles Gouail
l
a
r
d
et
Fix improved
S
IMD angles()
commit
|
commitdiff
|
tree
2020-08-31
Paul Ba
u
er
Merge branch 'r
e
lease-2020' into
m
aster
commit
|
commitdiff
|
tree
2020-08-26
Mark A
b
raham
Permit b
u
ild w
i
th CUDA 11
.
0
commit
|
commitdiff
|
tree
2020-08-26
Gilles
G
ouaillardet
fix c
h
e
c
k
_
ass
i
gn_interaction
s
_
a
tom()
commit
|
commitdiff
|
tree
2020-08-20
Erik Lindahl
En
a
ble
C
I testing of Open
A
PI / OpenCL
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Restore use of CUDA 11
.
0
in CI
commit
|
commitdiff
|
tree
2020-08-17
Paul Bauer
Fix clan
g
-format
commit
|
commitdiff
|
tree
2020-08-17
M
ark Abraham
Build fewe
r
unnece
s
sary
S
IMD ke
r
nels
i
n CI
commit
|
commitdiff
|
tree
2020-08-16
P
asca
l
Merz
M
o
d
u
lar
s
i
m
u
lator
:
D
o
n't wra
p
std
:
:fu
n
ction in un
i
que_ptr
commit
|
commitdiff
|
tree
2020-08-14
A
rtem Zhmurov
Fix De
v
ic
e
StreamM
a
nage
r
test
s
commit
|
commitdiff
|
tree
2020-08-12
Je
f
f Hammond
impl
e
ment AVX-
5
1
2
sec
o
nd FMA
dete
c
tion
commit
|
commitdiff
|
tree
2020-08-07
Ma
r
k
Ab
r
aham
Fix
rele
a
se build warning
commit
|
commitdiff
|
tree
2020-07-31
M
.
Er
i
c Irrg
a
ng
Fix some mi
n
or ty
p
es
e
tting iss
u
es
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
E
ric I
r
rgang
Improve i
n
s
t
all d
o
c
s
links
.
commit
|
commitdiff
|
tree
2020-07-31
Berk Hess
M
ove fo
r
eign
p
ot
e
ntial energy accumu
l
ation
commit
|
commitdiff
|
tree
2020-07-29
M
.
Eric Irr
g
an
g
U
s
e GMXA
P
I CMak
e
option guard f
o
r gmxapi target declaration
.
commit
|
commitdiff
|
tree
2020-07-29
Kev
i
n Boyd
F
ix undefined behavior f
l
agged b
y
UBSAN
commit
|
commitdiff
|
tree
2020-07-29
A
r
t
e
m Zhmurov
Rev
e
r
t c++-17 featu
r
es that are not
s
u
p
ported by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
Paul
Bauer
R
e
ve
r
t "Chan
g
e buil
d
s
that
use fail
i
ng docker
conta
i
n
ers"
commit
|
commitdiff
|
tree
2020-07-09
Paul Bau
e
r
Prepare fo
r
GR
O
MACS 202
0
.
4
commit
|
commitdiff
|
tree
2020-07-09
P
a
ul Bauer
GROMACS
v
e
rsion 2020
.
3
commit
|
commitdiff
|
tree
2020-07-01
Roland
Schulz
Simplify Iterators
commit
|
commitdiff
|
tree
2020-07-01
Pa
u
l Bauer
Disa
b
le
failin
g
builds fo
r
master
b
ranch
commit
|
commitdiff
|
tree
2020-06-26
Paul Bauer
Make DSSP default
path configu
r
able
commit
|
commitdiff
|
tree
2020-06-26
R
oland
S
chulz
MKL NULL->nullptr and rem
o
ve dead code
commit
|
commitdiff
|
tree
2020-06-25
Mark
A
braham
R
e
stor
e
d the comme
n
t
commit
|
commitdiff
|
tree
2020-06-25
Artem Z
h
murov
M
a
ke
c
l
_
nbparam
into a stru
c
t
commit
|
commitdiff
|
tree
2020-06-24
B
erk He
s
s
Add cl
a
ss ListedFor
c
es
commit
|
commitdiff
|
tree
2020-06-24
B
e
rk Hess
Change
g
romp
p
disres
c
os
t
to l
i
nea
r
commit
|
commitdiff
|
tree
2020-06-24
Roland Schulz
Fix clFFT bu
i
ld
w
ithou
t
GM
X
_
L
O
A
D
_PLUGI
N
S
commit
|
commitdiff
|
tree
2020-06-23
Berk Hess
A
d
d v
i
rtual s
i
te w
i
th one
co
n
struc
t
i
ng
atom
commit
|
commitdiff
|
tree
2020-06-23
Kevin Boyd
[WI
P
] Run re
g
ressi
o
n test
s
under ASA
N
commit
|
commitdiff
|
tree
2020-06-22
M
.
E
r
ic Irrgang
R
e
format pairs
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Irr
g
an
g
U
s
e Gromac
s
::g
m
x target to hint gmxapi
tests
.
commit
|
commitdiff
|
tree
2020-06-17
Erik Lindahl
Simpli
f
ied unifo
r
m GPU se
l
e
ction i
n
CMake
commit
|
commitdiff
|
tree
2020-06-15
Eri
k
Lindahl
Replace trivalue optio
n
s
w
ith plain
b
ool
e
ans
commit
|
commitdiff
|
tree
2020-06-12
Arte
m
Zhmurov
Repl
a
ce co
m
pile_cpp_as_
c
uda(
.
.
.
) with
C
U
DA r
u
ntime
.
.
.
commit
|
commitdiff
|
tree
2020-06-11
Paul Bauer
F
i
x
f
a
lse initialization values in
gmx h
b
on
d
commit
|
commitdiff
|
tree
2020-06-10
Paul Baue
r
Proper f
i
x
for
gmx do_dssp
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric Irrgang
Compartm
e
nta
l
ize
j
ob ru
l
es
.
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmurov
Mak
e
SD stuff priva
t
e f
o
r
u
pdate
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmur
o
v
M
ake SD stuff pri
v
ate for
update
.
cpp
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
F
ix segment
a
tio
n
fault when reading energy term
s
commit
|
commitdiff
|
tree
2020-06-05
Berk Hess
R
e
move CO
M
from SETTLE
commit
|
commitdiff
|
tree
2020-06-05
Artem Zhmurov
Make
a
error messag
e
l
e
ss confusing
commit
|
commitdiff
|
tree
2020-06-05
P
a
ul Baue
r
U
s
e
moltype directly for obtaining residueA
t
om
R
anges
commit
|
commitdiff
|
tree
2020-06-04
Pa
u
l Ba
u
er
Add a
b
i
lity t
o
chose
r
e
g
ressionte
s
t commit and branch
commit
|
commitdiff
|
tree
2020-06-04
Terr
y
Mahaf
f
ey
Remove th
e
c
++14
f
l
a
g for CUDA
builds on Windows
.
T
h
i
s
.
.
.
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmurov
C
o
ol
qu
o
t
e
commit
|
commitdiff
|
tree
2020-06-03
Erik Lin
d
ahl
Remove 'regis
t
e
r
'
s
torage cl
a
ss in
clFF
T
commit
|
commitdiff
|
tree
2020-06-03
Gilles
Goua
i
llarde
t
non
b
onded-benc
h
mark:
r
un
combrule=none when the -all
.
.
.
commit
|
commitdiff
|
tree
2020-06-02
Pa
u
l Bauer
Add fun
c
tion
to
g
e
t residue star
t
and end
commit
|
commitdiff
|
tree
2020-06-01
Mar
k
Abraham
Fix atomics confi
g
ure test
commit
|
commitdiff
|
tree
2020-05-29
Ma
r
k Abra
h
am
Make
C
ygw
i
n build work
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric
I
rrgang
Remove unused (
a
nd broken) image
from
Docker image
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
A
rtem Zhmuro
v
Remove the depend
e
nce on Constraints object
on t
_
m
datoms
commit
|
commitdiff
|
tree
2020-05-25
Paul Bauer
Fi
x
clang-tidy warnin
g
s
commit
|
commitdiff
|
tree
2020-05-23
P
aul Bauer
Mode
r
nize
co
n
vert-tp
r
commit
|
commitdiff
|
tree
2020-05-23
Paul Bauer
Add tes
t
s for
too
l
he
l
p ou
t
put writi
n
g
commit
|
commitdiff
|
tree
2020-05-22
Paul Bauer
Avoid parsing of fatalerror
.
cpp as lint failure
commit
|
commitdiff
|
tree
2020-05-15
Artem Zhmuro
v
U
n
ify CU
D
A
a
nd
OpenCL
loo
k
up-table cre
a
tion
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eri
c
I
r
rgang
Reduce consol
e
log outp
u
t from sample_restraint t
e
sts
.
commit
|
commitdiff
|
tree
2020-05-14
B
erk Hess
Extract postProcessForce
W
ithShiftForces()
commit
|
commitdiff
|
tree
2020-05-14
Paul
Bauer
Avoid
C
I errors from over
l
oading
r
esources
commit
|
commitdiff
|
tree
2020-05-12
Berk Hes
s
Extract helper
force bu
f
fers t
o
a sepa
r
ate class
commit
|
commitdiff
|
tree
2020-05-12
Berk
He
s
s
Re
f
actor v
i
rtual site
interface
commit
|
commitdiff
|
tree
2020-05-12
Paul Bauer
Fix archiv
e
b
uild
commit
|
commitdiff
|
tree
2020-05-07
Berk Hess
Avoid warn
i
ng
during PME tuning
commit
|
commitdiff
|
tree
2020-05-06
Paul Bauer
Merge b
r
anch 'origin/re
l
ease-2
0
20' in
t
o ma
s
ter
commit
|
commitdiff
|
tree
2020-05-05
Pa
u
l Bauer
Fix copyright
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Use test conversion scr
i
pt from s
o
urce
commit
|
commitdiff
|
tree
2020-05-04
Paul Ba
u
e
r
Fix incorrect
h
eader and linter scripts
commit
|
commitdiff
|
tree
2020-05-04
P
a
sca
l
Merz
C
atch errors in v
-
rescale and Parrin
e
llo-Rahman
c
hec
k
pointing
commit
|
commitdiff
|
tree
2020-05-01
P
a
ul
B
auer
Prepare for
2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul B
a
u
e
r
GROMACS
v
ersion 2020
.
2
commit
|
commitdiff
|
tree
2020-04-30
P
aul Bau
e
r
Print base commi
t
for so
u
rce linters
commit
|
commitdiff
|
tree
2020-04-30
P
aul
B
a
u
e
r
Fix
incorr
e
ct header an
d
linter
s
cripts
commit
|
commitdiff
|
tree
2020-04-30
Ma
r
k
Ab
r
aham
Remove bundled
F
ind
C
U
DA
.
c
m
a
k
e
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
D
i
sal
l
ow
combination
of gcc > 9 and IBM_VSX
commit
|
commitdiff
|
tree
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