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add detection of CPX 5300 w/ 2FMAs
2020-09-28
Artem
Zh
m
urov
add detection of CPX 5300 w/ 2FMAs
commit
|
commitdiff
|
tree
2020-09-25
Paul
B
auer
Fix bad logic in regressiontest branch selection
commit
|
commitdiff
|
tree
2020-09-24
Paul Bauer
Allow deployment of n
i
ghtly webpage to serv
e
r
commit
|
commitdiff
|
tree
2020-09-23
Alan
G
ray
Add r
e
gressi
o
n tests for g
p
u
comm paths
commit
|
commitdiff
|
tree
2020-09-22
C
h
ristian B
l
au
N
elder-Mead
downhil
l
simplex optimisation
commit
|
commitdiff
|
tree
2020-09-21
Pascal Merz
Checkpointd
a
ta DD followup
commit
|
commitdiff
|
tree
2020-09-21
Gille
s
Gouaillard
e
t
simd/impl_none: add missing macros
commit
|
commitdiff
|
tree
2020-09-21
Magnus Lundborg
AWH avoid c
o
nstructors only
di
f
f
e
r
ing i
n
parame
t
er
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Artem Zhmur
o
v
Do not ru
n
Pinne
d
Me
m
ory
C
he
c
ker
T
es
t
when the
r
e are
no
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Andrey Alekseenko
Add N
V
I
DIA GPU comp
a
ti
b
ility check,
following iss
u
e
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Art
e
m Zhmurov
Set active device when th
e
device stream mana
g
er
is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Ar
t
em Zhmurov
Allow
u
sing old e
n
vironmen
t
variables
,
but print d
e
precation
.
.
.
commit
|
commitdiff
|
tree
2020-09-18
Berk Hess
Remove cutoff_scheme from t_forcerec and int
e
racti
o
n_const_t
commit
|
commitdiff
|
tree
2020-09-17
Art
e
m Z
h
m
u
rov
Remove
t
h
e CPU h
a
rdware context from the
g
eneral list
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
M
ark Abraham
Activat
e
AMD O
p
enCL bui
l
d in release matrix
commit
|
commitdiff
|
tree
2020-09-16
C
hristian
Blau
Exten
d
us
e
r
docs
on aff
i
ne transfo
r
ma
t
ion
s
for densi
t
i
e
s
commit
|
commitdiff
|
tree
2020-09-16
Pascal
M
erz
I
mple
m
ent modula
r
ch
e
ckpointing
commit
|
commitdiff
|
tree
2020-09-15
Artem Zhmurov
Use common device context he
a
der for OpenC
L
commit
|
commitdiff
|
tree
2020-09-15
Paul Ba
u
er
B
reak off
s
ome tests
from
m
drun t
e
s
t
s
commit
|
commitdiff
|
tree
2020-09-15
M
.
Eric Ir
r
gang
Rem
o
v
e out
d
ated
worka
r
o
u
nd
.
commit
|
commitdiff
|
tree
2020-09-15
Berk Hess
Onl
y
extend Ewa
l
d tabl
e
when necessary
commit
|
commitdiff
|
tree
2020-09-15
Erik Lindah
l
Enable GMX_G
P
U=SYCL compile
s
commit
|
commitdiff
|
tree
2020-09-15
Alan Gray
Pass
d
evFlags
i
nto crea
t
e
S
imulationWorklo
a
d
r
eplacing
.
.
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
E
r
ic Irr
g
ang
Refi
n
e the
CMakeList
s
.
t
x
t for MPI gmxa
p
i tests
.
commit
|
commitdiff
|
tree
2020-09-13
Berk Hess
Decouple nsttcouple
and nstpcouple from
n
s
tl
i
st
commit
|
commitdiff
|
tree
2020-09-11
A
rtem Zh
m
urov
Define stubs for
G
PU data stru
c
tures in SYCL to make
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Ro
l
and
S
chu
l
z
F
ix V
i
sual Stud
i
o
build
commit
|
commitdiff
|
tree
2020-09-10
Roland Schulz
Simpify CheckpointDa
t
a
commit
|
commitdiff
|
tree
2020-09-08
A
l
an Gray
Bug fix in call to device
S
treamMan
a
ger co
n
structor
commit
|
commitdiff
|
tree
2020-09-08
Pascal Merz
Make legacy ene
r
gy eleme
n
ts
u
se Check
p
oin
t
Data
commit
|
commitdiff
|
tree
2020-09-07
Artem Zhmurov
A
c
cess the device status
d
irectly,
r
emove the getter
commit
|
commitdiff
|
tree
2020-09-06
Pascal Merz
Pre
p
are legacy che
c
kpoint for modular simulat
o
r
checkp
o
inting
commit
|
commitdiff
|
tree
2020-09-03
M
agnus Lundborg
P
rint la
m
bda state to log file if using
A
WH for FEP
.
commit
|
commitdiff
|
tree
2020-09-02
Berk Hess
E
n
able sp
l
itti
n
g of lis
t
ed i
n
t
e
r
ac
t
ion calculat
i
on
commit
|
commitdiff
|
tree
2020-09-02
Gille
s
Gouaillardet
Fix improved SIMD an
g
l
es()
commit
|
commitdiff
|
tree
2020-08-31
Pa
u
l Ba
u
er
Merge bran
c
h 'release-2020'
into
m
aster
commit
|
commitdiff
|
tree
2020-08-26
Mark Abr
a
ham
Permit build with C
U
DA 11
.
0
commit
|
commitdiff
|
tree
2020-08-26
Gi
l
les Go
u
aillarde
t
fix check_assign_int
e
ra
c
tions_atom()
commit
|
commitdiff
|
tree
2020-08-20
E
ri
k
Lindahl
En
a
ble CI testin
g
of OpenAPI / OpenCL
commit
|
commitdiff
|
tree
2020-08-17
M
a
r
k
A
braham
Restore us
e
o
f CUDA
11
.
0
i
n
CI
commit
|
commitdiff
|
tree
2020-08-17
Paul Baue
r
Fix clang
-
f
ormat
commit
|
commitdiff
|
tree
2020-08-17
Mark
A
b
raham
Bu
i
l
d
fewer
u
nn
e
cessa
r
y SI
M
D kern
e
ls in CI
commit
|
commitdiff
|
tree
2020-08-16
P
a
scal Merz
Mod
u
lar simulator: Don't wrap
std::fu
n
ction in unique_ptr
commit
|
commitdiff
|
tree
2020-08-14
A
r
tem
Z
hmurov
Fix Dev
i
ceStreamManager t
e
s
ts
commit
|
commitdiff
|
tree
2020-08-12
Je
f
f
Hammo
n
d
implemen
t
AVX-512 s
e
cond FMA
de
t
ection
commit
|
commitdiff
|
tree
2020-08-07
M
a
rk Ab
r
aham
Fix
release build
warning
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric
I
rrgang
Fix
s
ome
m
inor typ
e
setting issues
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric Irrgang
I
m
prove install docs links
.
commit
|
commitdiff
|
tree
2020-07-31
Be
r
k Hess
Move fore
i
gn potential energy ac
c
umulation
commit
|
commitdiff
|
tree
2020-07-29
M
.
Eric Irrgang
Use GM
X
API CMake
o
p
tion gu
a
rd for gmxapi target decla
r
ation
.
commit
|
commitdiff
|
tree
2020-07-29
Kevin Boyd
Fi
x
undefined behavio
r
f
lagged by
U
BSAN
commit
|
commitdiff
|
tree
2020-07-29
A
rtem Zhmurov
Rever
t
c++-1
7
fe
a
tures that are no
t
supporte
d
by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
Pa
u
l
B
a
u
er
Revert "Change builds
that use fa
i
ling docker conta
i
ners"
commit
|
commitdiff
|
tree
2020-07-09
Paul Bauer
Prepare for GROMACS
2020
.
4
commit
|
commitdiff
|
tree
2020-07-09
Pa
u
l
B
auer
G
R
OMA
C
S
version 2020
.
3
commit
|
commitdiff
|
tree
2020-07-01
R
oland
Schulz
Simplify
I
tera
t
ors
commit
|
commitdiff
|
tree
2020-07-01
P
a
u
l
Bauer
Disable fail
i
ng builds fo
r
m
aster
branch
commit
|
commitdiff
|
tree
2020-06-26
Paul Bauer
Make DSSP default path config
u
rable
commit
|
commitdiff
|
tree
2020-06-26
R
oland S
c
hulz
MKL NULL->nullpt
r
and
re
m
ove dead code
commit
|
commitdiff
|
tree
2020-06-25
Mark Abraham
Res
t
ored the comment
commit
|
commitdiff
|
tree
2020-06-25
Artem Zhmurov
M
a
ke cl_
n
b
p
aram
i
nto
a s
t
ruct
commit
|
commitdiff
|
tree
2020-06-24
B
e
rk Hess
Add clas
s
ListedFor
c
es
commit
|
commitdiff
|
tree
2020-06-24
Berk
He
s
s
C
h
a
n
ge grompp disres cost to linear
commit
|
commitdiff
|
tree
2020-06-24
R
o
l
a
n
d Sc
h
ulz
F
ix cl
F
FT build without GMX_LOAD_PLUGINS
commit
|
commitdiff
|
tree
2020-06-23
Berk Hess
Add
v
irtual site with one constructin
g
a
t
om
commit
|
commitdiff
|
tree
2020-06-23
Kevin Boyd
[WIP] Run r
e
gression tests under A
S
AN
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Irrga
n
g
Refor
m
at pairs
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Irrgang
U
s
e Gromacs::gmx target
to hint gmxapi tes
t
s
.
commit
|
commitdiff
|
tree
2020-06-17
Erik L
i
ndahl
S
implified uniform G
P
U
s
ele
c
tion in
C
Make
commit
|
commitdiff
|
tree
2020-06-15
Erik Lind
a
hl
Replac
e
trivalue options with pla
i
n
booleans
commit
|
commitdiff
|
tree
2020-06-12
A
r
tem Zhmurov
Replace compile_cpp_as_cuda(
.
.
.
) wi
t
h CUDA r
u
ntime
.
.
.
commit
|
commitdiff
|
tree
2020-06-11
Paul
B
auer
F
i
x fal
s
e initializa
t
ion valu
e
s
in gmx hbond
commit
|
commitdiff
|
tree
2020-06-10
Paul Baue
r
Proper fix for gm
x
d
o_dssp
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eri
c
Ir
r
gang
Compartm
e
ntalize job
ru
l
es
.
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmurov
Make SD stuff p
r
ivate f
o
r update
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
Artem Z
h
murov
Make S
D
st
u
f
f pr
i
v
a
t
e for update
.
cp
p
commit
|
commitdiff
|
tree
2020-06-05
P
a
ul Bauer
Fix
seg
m
en
t
ation fault w
h
en reading e
n
e
r
gy terms
commit
|
commitdiff
|
tree
2020-06-05
B
e
rk Hess
Remo
v
e
COM from SET
T
LE
commit
|
commitdiff
|
tree
2020-06-05
Artem Zhm
u
rov
Make
a
error
m
essage les
s
confusing
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
Use moltype di
r
e
c
t
ly for ob
t
ai
n
ing
residueAtomRang
e
s
commit
|
commitdiff
|
tree
2020-06-04
Paul Bauer
A
d
d a
b
ility to chose regres
s
iont
e
st commit and b
r
an
c
h
commit
|
commitdiff
|
tree
2020-06-04
Terry Mahaffey
Remove the c++14 flag for CUD
A
builds on Wi
n
dows
.
This
.
.
.
commit
|
commitdiff
|
tree
2020-06-04
A
rt
e
m Zh
m
urov
Cool quot
e
commit
|
commitdiff
|
tree
2020-06-03
E
r
i
k Lindahl
R
e
move 'regist
e
r' s
t
o
r
age c
l
a
s
s in
c
lFF
T
commit
|
commitdiff
|
tree
2020-06-03
G
i
lles
G
ouai
l
l
a
rdet
nonbo
n
ded-be
n
chmark: run
combrule=none
when the -a
l
l
.
.
.
commit
|
commitdiff
|
tree
2020-06-02
Paul Bauer
Add function to
g
et
r
e
sidue
s
t
art
and end
commit
|
commitdiff
|
tree
2020-06-01
Mark Abraham
F
i
x
atomi
c
s configure test
commit
|
commitdiff
|
tree
2020-05-29
M
ark
Abraham
Make
Cygwin build
w
ork
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric
I
rrgang
Remove unused (and
b
r
ok
e
n
)
image from Do
c
ker image
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
Ar
t
em Zhmurov
Remove t
h
e dependence on Co
n
s
traints ob
j
ect on t_
m
dat
o
m
s
commit
|
commitdiff
|
tree
2020-05-25
P
a
ul
Bauer
Fix clang-tidy warnings
commit
|
commitdiff
|
tree
2020-05-23
P
aul Bauer
Moderniz
e
convert-tpr
commit
|
commitdiff
|
tree
2020-05-23
Paul Bauer
Add
tests for tool
h
e
l
p
o
utput writing
commit
|
commitdiff
|
tree
2020-05-22
Paul Bauer
Avoid parsi
n
g of
f
atalerror
.
cpp as lint failur
e
commit
|
commitdiff
|
tree
2020-05-15
A
r
te
m
Zhmurov
Unify CUDA and Ope
n
CL lookup-table creation
commit
|
commitdiff
|
tree
2020-05-14
M
.
Er
i
c Irrgang
Red
u
ce
c
onsole log output fr
o
m sample_restraint tests
.
commit
|
commitdiff
|
tree
2020-05-14
Berk Hess
E
x
tract p
o
s
t
P
rocessFor
c
e
W
i
t
hS
h
iftForc
e
s()
commit
|
commitdiff
|
tree
2020-05-14
Paul Baue
r
Avoid
C
I
errors from overloading resources
commit
|
commitdiff
|
tree
2020-05-12
Berk
H
ess
Extract help
e
r force buffers
to a s
e
parate class
commit
|
commitdiff
|
tree
2020-05-12
Berk Hes
s
Refactor virtual site
i
nte
r
f
a
ce
commit
|
commitdiff
|
tree
next