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Allow CUDA build tests to succeed without GPU
2020-09-10
Roland Sch
u
lz
Simpify CheckpointData
commit
|
commitdiff
|
tree
2020-09-08
Alan Gray
Bug f
i
x
in
c
all to
deviceStreamManager constructor
commit
|
commitdiff
|
tree
2020-09-08
Pasca
l
Me
r
z
Mak
e
l
e
g
a
cy en
e
rgy eleme
n
ts u
s
e Che
c
k
p
oint
D
ata
commit
|
commitdiff
|
tree
2020-09-07
Artem Zhm
u
rov
Ac
c
ess the
d
evice status d
i
rectl
y
, remove the getter
commit
|
commitdiff
|
tree
2020-09-06
P
a
s
cal Merz
Pr
e
pare
legacy checkpoint for modular simulator check
p
oin
t
in
g
commit
|
commitdiff
|
tree
2020-09-03
M
agnus
L
u
ndborg
P
r
int lamb
d
a state to
lo
g
file i
f
using AWH for FE
P
.
commit
|
commitdiff
|
tree
2020-09-02
Berk H
e
ss
En
a
b
le splitting of li
s
ted
i
n
t
era
c
tion
c
alculatio
n
commit
|
commitdiff
|
tree
2020-09-02
Gi
l
le
s
Gouaillardet
Fix
i
mp
r
oved SI
M
D
a
n
g
l
e
s
(
)
commit
|
commitdiff
|
tree
2020-08-31
Paul Bauer
Merge branch 'release-2020' into
master
commit
|
commitdiff
|
tree
2020-08-26
Mark Ab
r
aham
P
ermit
b
uild with CUD
A
11
.
0
commit
|
commitdiff
|
tree
2020-08-26
Gilles Gouaillard
e
t
fix chec
k
_assign_interactions
_
at
o
m()
commit
|
commitdiff
|
tree
2020-08-20
Erik
L
indahl
Ena
b
le CI testing o
f
OpenA
P
I / O
p
enCL
commit
|
commitdiff
|
tree
2020-08-17
Mark
A
braham
Restore u
s
e of CUDA 11
.
0
in
CI
commit
|
commitdiff
|
tree
2020-08-17
Paul Bau
e
r
Fix clang-format
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Build fewer unn
e
cessary SIMD kernels
i
n CI
commit
|
commitdiff
|
tree
2020-08-16
P
ascal Merz
Modular simulator: Don't wrap std::func
t
ion in unique_ptr
commit
|
commitdiff
|
tree
2020-08-14
A
r
tem Zhmurov
Fix Devic
e
S
treamMa
n
ager tests
commit
|
commitdiff
|
tree
2020-08-12
J
e
ff Hammo
n
d
implement AVX-512 se
c
ond FM
A
detection
commit
|
commitdiff
|
tree
2020-08-07
Mark Abrah
a
m
Fi
x
rele
a
s
e
b
uild warning
commit
|
commitdiff
|
tree
2020-07-31
M
.
E
ric
Irrgang
Fix some minor types
e
tting
i
ssue
s
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Er
i
c
Irrgang
Improv
e
i
nstall docs links
.
commit
|
commitdiff
|
tree
2020-07-31
Be
r
k Hes
s
Move foreign po
t
entia
l
energ
y
accumul
a
tion
commit
|
commitdiff
|
tree
2020-07-29
M
.
E
r
ic Irrgang
Use
G
MXAPI CM
a
ke option gu
a
r
d
for gmxapi target
declar
a
ti
o
n
.
commit
|
commitdiff
|
tree
2020-07-29
Kevin Boyd
Fix undefined be
h
avior
flag
g
e
d by UBSAN
commit
|
commitdiff
|
tree
2020-07-29
Ar
t
em Zhmurov
Revert c++-17 features that are not supported
by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
Paul Bauer
R
e
vert "Chang
e
builds that use f
a
i
ling doc
k
er containers"
commit
|
commitdiff
|
tree
2020-07-09
Paul Bauer
Prepar
e
for GROMA
C
S
2020
.
4
commit
|
commitdiff
|
tree
2020-07-09
Paul Bauer
GROMACS vers
i
on
2020
.
3
commit
|
commitdiff
|
tree
2020-07-01
Rola
n
d Sch
u
l
z
S
i
mplif
y
It
e
rato
r
s
commit
|
commitdiff
|
tree
2020-07-01
Paul Bauer
Dis
a
ble failing builds for mas
t
e
r branch
commit
|
commitdiff
|
tree
2020-06-26
Paul Bauer
Make
D
SSP d
e
f
a
ult path conf
i
gurable
commit
|
commitdiff
|
tree
2020-06-26
Roland Schulz
MKL NU
L
L->nul
l
ptr and r
e
move dead code
commit
|
commitdiff
|
tree
2020-06-25
Mark Abraham
Res
t
ored t
h
e
c
omment
commit
|
commitdiff
|
tree
2020-06-25
Artem Zhmurov
Make cl_
n
bparam into a struct
commit
|
commitdiff
|
tree
2020-06-24
Berk Hess
Add class ListedForces
commit
|
commitdiff
|
tree
2020-06-24
B
erk Hes
s
C
h
ange grompp disres cost to
linear
commit
|
commitdiff
|
tree
2020-06-24
R
oland
S
chulz
Fix clFFT
build witho
u
t GMX_LOAD_PLUGIN
S
commit
|
commitdiff
|
tree
2020-06-23
Berk Hess
Add virtua
l
site with one c
o
nstruc
t
ing at
o
m
commit
|
commitdiff
|
tree
2020-06-23
K
ev
i
n
Boyd
[W
I
P] Run
regression tests under ASAN
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric
I
r
rgang
Re
f
o
r
mat pairs
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Irr
g
ang
Use Gromacs
:
:
g
mx target to hint gmxa
p
i tests
.
commit
|
commitdiff
|
tree
2020-06-17
E
r
ik
L
indahl
Simplified uniform GPU
s
election in
C
M
a
ke
commit
|
commitdiff
|
tree
2020-06-15
Erik Lindahl
Re
p
lace trivalue options with plain
b
ooleans
commit
|
commitdiff
|
tree
2020-06-12
Artem Zhmurov
Repla
c
e c
o
mpile_cpp_as_cuda(
.
.
.
)
w
ith CUDA runtime
.
.
.
commit
|
commitdiff
|
tree
2020-06-11
Paul Bauer
Fix f
a
lse
i
nit
i
alizat
i
on
v
a
l
ue
s
in g
m
x hbond
commit
|
commitdiff
|
tree
2020-06-10
Pau
l
Bauer
Proper fi
x
f
or gmx d
o
_dssp
commit
|
commitdiff
|
tree
2020-06-09
M
.
E
r
ic Irrgang
C
ompartme
n
t
al
i
z
e job rules
.
commit
|
commitdiff
|
tree
2020-06-09
A
r
tem Zh
m
uro
v
Make
SD s
t
uff
p
rivate for update
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
A
r
tem Z
h
murov
Make SD stuff privat
e
for upda
t
e
.
cpp
commit
|
commitdiff
|
tree
2020-06-05
P
a
u
l
Bauer
Fix segme
n
tation fault whe
n
reading energy
terms
commit
|
commitdiff
|
tree
2020-06-05
Ber
k
Hess
Rem
o
v
e COM from
SETTL
E
commit
|
commitdiff
|
tree
2020-06-05
Ar
t
em Zhmurov
M
a
k
e a error message less conf
u
sing
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
Use moltype directly for o
b
tai
n
ing residueAtomRanges
commit
|
commitdiff
|
tree
2020-06-04
Paul Bauer
Add ability
t
o chose regressiont
e
st c
o
mm
i
t
and branch
commit
|
commitdiff
|
tree
2020-06-04
Ter
r
y M
a
h
a
ffey
R
emove the c++14 flag for C
U
DA
b
uilds
o
n
W
i
ndows
.
This
.
.
.
commit
|
commitdiff
|
tree
2020-06-04
Artem
Z
hmurov
Cool qu
o
te
commit
|
commitdiff
|
tree
2020-06-03
Erik Lindahl
Re
m
o
v
e
'registe
r
' storage
c
l
ass
i
n cl
F
FT
commit
|
commitdiff
|
tree
2020-06-03
Gilles Goua
i
llardet
non
b
onde
d
-
b
enchmark: run combrule=none
when the -all
.
.
.
commit
|
commitdiff
|
tree
2020-06-02
P
aul Bauer
A
d
d function
to get r
e
s
i
due star
t
and end
commit
|
commitdiff
|
tree
2020-06-01
Mark Abraham
Fi
x
atomics
con
f
igure
test
commit
|
commitdiff
|
tree
2020-05-29
M
a
rk Abraham
Make Cyg
w
in b
u
il
d
w
o
rk
commit
|
commitdiff
|
tree
2020-05-28
M
.
E
r
ic
I
rr
g
a
n
g
R
e
move u
n
u
s
ed (a
n
d broken) image fro
m
D
o
c
k
e
r
i
m
ag
e
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
Artem Zhmurov
Remove the dependence on Constraints object on t_m
d
atoms
commit
|
commitdiff
|
tree
2020-05-25
Paul Baue
r
Fix cla
n
g-
t
idy war
n
ings
commit
|
commitdiff
|
tree
2020-05-23
Paul B
a
ue
r
Mo
d
ernize
c
on
v
ert-tpr
commit
|
commitdiff
|
tree
2020-05-23
Paul Bauer
Add test
s
for too
l
h
elp output writing
commit
|
commitdiff
|
tree
2020-05-22
P
a
ul
Ba
u
er
Avo
i
d parsing of fatalerror
.
cpp as lint failure
commit
|
commitdiff
|
tree
2020-05-15
Artem Zhmurov
Unify CUDA and OpenCL look
u
p
-
table creation
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eri
c
I
rrgang
R
educe cons
o
le log output from sampl
e
_restra
i
nt tes
t
s
.
commit
|
commitdiff
|
tree
2020-05-14
Berk Hess
Extract postPr
o
cess
F
orceWit
h
ShiftForces(
)
commit
|
commitdiff
|
tree
2020-05-14
Paul Bauer
Avoid CI errors
f
rom overloadi
n
g resources
commit
|
commitdiff
|
tree
2020-05-12
Berk Hes
s
E
x
tract helper fo
r
ce buffe
r
s t
o
a se
p
arate
cl
a
ss
commit
|
commitdiff
|
tree
2020-05-12
Berk Hess
Refa
c
tor virt
u
al site interface
commit
|
commitdiff
|
tree
2020-05-12
Paul Bauer
Fi
x
arch
i
ve build
commit
|
commitdiff
|
tree
2020-05-07
Berk Hess
Avoid
war
n
ing
during PME
t
uning
commit
|
commitdiff
|
tree
2020-05-06
Paul
Bauer
Merge branch '
o
rigin/release-2020' into master
commit
|
commitdiff
|
tree
2020-05-05
Pa
u
l Bauer
Fix c
o
pyrig
h
t
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
U
se test co
n
v
ersion script from
s
ource
commit
|
commitdiff
|
tree
2020-05-04
P
a
ul
Bau
e
r
Fix incor
r
ect he
a
der and
linter s
c
ripts
commit
|
commitdiff
|
tree
2020-05-04
Pascal Merz
Catch errors
i
n v-rescale and Pa
r
rinello-
R
ahman checkp
o
in
t
ing
commit
|
commitdiff
|
tree
2020-05-01
Pa
u
l
B
au
e
r
Pre
p
are f
o
r 2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
GRO
M
A
CS version
2020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Pa
u
l Bauer
Print base com
m
it f
o
r source linters
commit
|
commitdiff
|
tree
2020-04-30
Paul Ba
u
er
F
i
x incorrect
h
eader and linter scripts
commit
|
commitdiff
|
tree
2020-04-30
Ma
r
k
Abraham
Remove
b
u
ndled FindCU
D
A
.
c
m
ake
commit
|
commitdiff
|
tree
2020-04-30
Pa
u
l
Bauer
Disallow comb
i
nat
i
on
of
gcc > 9
and IBM_VSX
commit
|
commitdiff
|
tree
2020-04-30
Mark Ab
r
aham
F
ix
c
ompiler flag reportin
g
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraham
Update cmake version f
o
r d
o
cs container
commit
|
commitdiff
|
tree
2020-04-29
Paul Bauer
Pr
i
nt base commi
t
f
o
r source lin
t
ers
commit
|
commitdiff
|
tree
2020-04-29
Paul
B
auer
U
s
e test conversion script fr
o
m
sour
c
e
commit
|
commitdiff
|
tree
2020-04-29
M
a
rk
Abr
a
ham
Base
l
ine commit
commit
|
commitdiff
|
tree
2020-04-27
Paul Baue
r
Bui
l
d python
package for docume
n
ta
t
ion builds
commit
|
commitdiff
|
tree
2020-04-27
P
aul Bauer
Fi
x
war
n
ing for return type
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix bug in
sourc
e
verif
i
cation on
W
indo
w
s
commit
|
commitdiff
|
tree
2020-04-25
Paul Bau
e
r
Use branch point also for format and
c
opyright ch
e
ck
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric Irr
g
ang
No
t
e CUDA
b
uilds in job names
.
commit
|
commitdiff
|
tree
2020-04-23
P
a
ul B
a
uer
Make clang-tidy script more robust
commit
|
commitdiff
|
tree
2020-04-23
Paul Bauer
Fix
p
aralle
l
testing
commit
|
commitdiff
|
tree
2020-04-23
Mark Abra
h
am
Fix warnin
g
s
f
or no-m
p
i build
commit
|
commitdiff
|
tree
2020-04-22
P
a
ul Bauer
Copy of CI from mast
e
r
to 2020
commit
|
commitdiff
|
tree
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