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Define stubs for GPU data structures in SYCL to make SYCL compilation possible
2020-09-11
Ar
t
e
m Zhmurov
Define stub
s
for GPU
data structu
r
es i
n
S
Y
CL to make
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Roland Schulz
Fix V
i
s
ua
l
Stu
d
io build
commit
|
commitdiff
|
tree
2020-09-10
Roland S
c
hu
l
z
Sim
p
ify
C
heckpointData
commit
|
commitdiff
|
tree
2020-09-08
Alan Gray
Bug
fix
i
n call to deviceStr
e
amManager constr
u
ct
o
r
commit
|
commitdiff
|
tree
2020-09-08
Pascal Merz
Make leg
a
cy energy elem
e
n
t
s use CheckpointData
commit
|
commitdiff
|
tree
2020-09-07
Ar
t
em Zhmurov
Access t
h
e
device status directl
y
, remove
t
he getter
commit
|
commitdiff
|
tree
2020-09-06
Pascal Merz
Pre
p
ar
e
legac
y
checkpo
i
n
t fo
r
mo
d
ular simulator chec
k
pointing
commit
|
commitdiff
|
tree
2020-09-03
Ma
g
nus Lundborg
P
r
int lambda
s
t
ate
t
o log f
i
le if using AWH for
F
EP
.
commit
|
commitdiff
|
tree
2020-09-02
B
erk
Hess
Enable spli
t
tin
g
of li
s
t
e
d i
n
te
r
a
cti
o
n
c
alculation
commit
|
commitdiff
|
tree
2020-09-02
Gilles Go
u
a
illar
d
et
Fix imp
r
oved SIMD angles()
commit
|
commitdiff
|
tree
2020-08-31
Paul Baue
r
Merge branch 'releas
e
-2020' into maste
r
commit
|
commitdiff
|
tree
2020-08-26
Mark
A
braham
Permit build with CUDA 11
.
0
commit
|
commitdiff
|
tree
2020-08-26
G
illes
Gouaillarde
t
fix check_assign_in
t
e
ra
c
tions_atom()
commit
|
commitdiff
|
tree
2020-08-20
Erik
Linda
h
l
Enable CI testing of Ope
n
API / O
p
enCL
commit
|
commitdiff
|
tree
2020-08-17
Mark Abra
h
am
Restore u
s
e of
C
UD
A
1
1
.
0 in C
I
commit
|
commitdiff
|
tree
2020-08-17
P
a
ul Baue
r
Fix cla
n
g
-
format
commit
|
commitdiff
|
tree
2020-08-17
Mar
k
Abr
a
ham
Bu
i
ld
f
ewer unne
c
essa
r
y
S
IMD ker
n
els in CI
commit
|
commitdiff
|
tree
2020-08-16
Pas
c
al Merz
Modula
r
simulator: Don't w
r
ap
std::func
t
ion in unique_ptr
commit
|
commitdiff
|
tree
2020-08-14
Artem Zhmurov
Fix DeviceStreamMana
g
er te
s
ts
commit
|
commitdiff
|
tree
2020-08-12
Jeff H
a
mmond
implement AVX-
5
12 second F
M
A detectio
n
commit
|
commitdiff
|
tree
2020-08-07
Ma
r
k Abraham
Fix
r
elease build warning
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric
I
r
r
g
ang
Fix
s
ome minor typesetting issues
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Er
i
c Irrgang
Improve ins
t
al
l
docs link
s
.
commit
|
commitdiff
|
tree
2020-07-31
Ber
k
Hess
Move foreign poten
t
ial ener
g
y
accumulation
commit
|
commitdiff
|
tree
2020-07-29
M
.
E
r
i
c Irrga
n
g
Use G
M
XAPI CM
a
k
e
opti
o
n guard for gmxapi t
a
rget declaration
.
commit
|
commitdiff
|
tree
2020-07-29
K
evin
Boyd
Fix und
e
fined behavior flagged by UBSAN
commit
|
commitdiff
|
tree
2020-07-29
Artem Zhmurov
R
evert c++-17 fe
a
tures
t
hat ar
e
no
t
suppo
r
ted
b
y CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
Paul B
a
uer
Revert "Change builds
t
hat use fa
i
l
ing do
c
ker containers"
commit
|
commitdiff
|
tree
2020-07-09
P
aul Bauer
P
r
epare for G
R
OMACS 2020
.
4
commit
|
commitdiff
|
tree
2020-07-09
Pa
u
l
Bau
e
r
G
R
OMACS
version
2020
.
3
commit
|
commitdiff
|
tree
2020-07-01
Roland Schulz
Simplify Itera
t
o
r
s
commit
|
commitdiff
|
tree
2020-07-01
Paul B
a
uer
D
isable fa
i
ling
b
ui
l
ds for
m
ast
e
r branch
commit
|
commitdiff
|
tree
2020-06-26
Paul Bauer
Make DSSP defaul
t
p
ath configurable
commit
|
commitdiff
|
tree
2020-06-26
Rol
a
n
d Sch
u
lz
M
K
L
N
U
LL
-
>
n
ullpt
r
and
r
emove
dea
d
code
commit
|
commitdiff
|
tree
2020-06-25
Mark Abraham
Restored the comment
commit
|
commitdiff
|
tree
2020-06-25
A
r
t
em Zhmurov
Make cl_nbparam into
a s
t
ruc
t
commit
|
commitdiff
|
tree
2020-06-24
B
erk Hes
s
A
d
d
c
lass List
e
dForc
e
s
commit
|
commitdiff
|
tree
2020-06-24
Berk Hess
Cha
n
ge grompp d
i
sr
e
s cost to
l
i
n
ear
commit
|
commitdiff
|
tree
2020-06-24
Roland Schulz
Fix clFFT build withou
t
GMX_LOAD_PLUG
I
N
S
commit
|
commitdiff
|
tree
2020-06-23
Berk Hess
A
dd v
i
r
tual site
w
ith o
n
e constructing atom
commit
|
commitdiff
|
tree
2020-06-23
Kevin Boy
d
[
WIP] Run r
e
gression tests
unde
r
ASAN
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eri
c
I
rrg
a
n
g
Reformat pairs
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Er
i
c Irrgang
U
s
e Grom
a
cs::gmx target
to hint gm
x
api
t
ests
.
commit
|
commitdiff
|
tree
2020-06-17
Erik Lin
d
ahl
Simpli
f
ied unifor
m
GPU selection
in CMak
e
commit
|
commitdiff
|
tree
2020-06-15
Erik Lindahl
Replace trivalue opt
i
ons wi
t
h plai
n
booleans
commit
|
commitdiff
|
tree
2020-06-12
Artem Zhmurov
Replace compile_cpp_as_cuda(
.
.
.
)
w
i
t
h
CUDA runtime
.
.
.
commit
|
commitdiff
|
tree
2020-06-11
Paul Bauer
Fix false i
n
itialization v
a
l
ues in
g
m
x
hbon
d
commit
|
commitdiff
|
tree
2020-06-10
Paul Ba
u
e
r
Proper fix for g
m
x do_dssp
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric
Irrgang
Co
m
partmentalize job r
u
les
.
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmur
o
v
Make SD stuff private for update
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmurov
Make SD stuf
f
private for update
.
cpp
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
Fix segmentation fault when reading energy te
r
ms
commit
|
commitdiff
|
tree
2020-06-05
Berk Hess
Remove COM from
S
ETTLE
commit
|
commitdiff
|
tree
2020-06-05
Artem Zhmurov
M
ake a err
o
r
mess
a
g
e less
c
onfusi
n
g
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
Use moltype directly for o
b
tainin
g
residueAto
m
Ranges
commit
|
commitdiff
|
tree
2020-06-04
Paul
B
aue
r
A
d
d
abil
i
ty to chose regression
t
e
s
t
commit an
d
branch
commit
|
commitdiff
|
tree
2020-06-04
Ter
r
y Mahaffey
Remove the c++14
f
l
ag for CUDA
builds on Windo
w
s
.
This
.
.
.
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhm
u
rov
Cool quote
commit
|
commitdiff
|
tree
2020-06-03
Erik Lindahl
R
e
m
o
ve
'register' stora
g
e class in cl
F
FT
commit
|
commitdiff
|
tree
2020-06-03
Gill
e
s
Gouaillardet
nonbond
e
d-benchmark: run combrul
e
=none
w
h
en
the -all
.
.
.
commit
|
commitdiff
|
tree
2020-06-02
Paul
Bauer
Add f
u
ncti
o
n to get resid
u
e
s
tart
a
n
d
e
nd
commit
|
commitdiff
|
tree
2020-06-01
Mark Abraham
F
i
x atomics c
o
nfigure test
commit
|
commitdiff
|
tree
2020-05-29
Mar
k
Ab
r
aham
Mak
e
Cygwin build wor
k
commit
|
commitdiff
|
tree
2020-05-28
M
.
Er
i
c
Irrgang
R
e
m
o
v
e
u
nuse
d
(and bro
k
en) ima
g
e from D
o
cker
i
mage
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
Artem
Zhmurov
Remove the depende
n
c
e
on Constraints
object on
t_mdatoms
commit
|
commitdiff
|
tree
2020-05-25
Paul
B
a
u
e
r
Fix clan
g
-tidy warnings
commit
|
commitdiff
|
tree
2020-05-23
P
a
u
l B
a
u
er
Modernize
co
n
vert-tpr
commit
|
commitdiff
|
tree
2020-05-23
Paul Bau
e
r
Ad
d
tests for too
l
help output writing
commit
|
commitdiff
|
tree
2020-05-22
P
au
l
Bauer
Avoid parsing of fatalerror
.
cpp as lint failure
commit
|
commitdiff
|
tree
2020-05-15
Artem Z
h
m
u
rov
Unify CUDA and
O
p
e
n
CL lookup-ta
b
le cr
e
at
i
on
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgan
g
R
e
d
u
c
e console
l
og output from
s
ample_restr
a
int test
s
.
commit
|
commitdiff
|
tree
2020-05-14
Ber
k
Hess
E
xtract
p
ostProcess
F
o
r
ce
W
i
thShiftForc
e
s()
commit
|
commitdiff
|
tree
2020-05-14
Paul Ba
u
e
r
Avoid CI errors
f
rom overlo
a
ding reso
u
rc
e
s
commit
|
commitdiff
|
tree
2020-05-12
B
er
k
Hess
Ext
r
act help
e
r f
o
rce
buffers
t
o a sep
a
ra
t
e class
commit
|
commitdiff
|
tree
2020-05-12
Berk Hess
Refac
t
or
v
irtual site inte
r
f
a
c
e
commit
|
commitdiff
|
tree
2020-05-12
Pa
u
l Bauer
Fix archive
b
uild
commit
|
commitdiff
|
tree
2020-05-07
B
erk Hess
Avoid warn
i
n
g
d
u
ring
P
ME tuning
commit
|
commitdiff
|
tree
2020-05-06
Paul Bauer
Merge branch 'origin/r
e
le
a
s
e-2020' i
n
to master
commit
|
commitdiff
|
tree
2020-05-05
Pau
l
Bauer
Fix
copy
r
ight
commit
|
commitdiff
|
tree
2020-05-04
P
a
u
l Bauer
Use test conversion script from so
u
rce
commit
|
commitdiff
|
tree
2020-05-04
Paul
Bauer
Fix incorrect header a
n
d linter scripts
commit
|
commitdiff
|
tree
2020-05-04
Pascal Me
r
z
Ca
t
ch errors
in v-rescale and Parrinello-Ra
h
m
a
n chec
k
pointing
commit
|
commitdiff
|
tree
2020-05-01
Paul Bauer
Prepare fo
r
2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul
Baue
r
GRO
M
AC
S
v
ersion 20
2
0
.
2
commit
|
commitdiff
|
tree
2020-04-30
P
aul Bauer
Print base comm
i
t for source linters
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Fix
i
ncor
r
e
c
t
header
a
nd lint
e
r scri
p
ts
commit
|
commitdiff
|
tree
2020-04-30
Mark Abraham
R
emove bundl
e
d
F
indCUDA
.
cmake
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
D
isallow combinati
o
n of gcc > 9 and IBM_VSX
commit
|
commitdiff
|
tree
2020-04-30
M
a
r
k Abraham
Fix
c
ompi
l
e
r
fl
a
g r
e
porting
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraham
Update cma
k
e
version
f
or
docs
c
ontainer
commit
|
commitdiff
|
tree
2020-04-29
Paul Bauer
Pr
i
nt
base commit for
s
ource li
n
ters
commit
|
commitdiff
|
tree
2020-04-29
Paul B
a
u
e
r
Use
t
e
s
t conv
e
rsi
o
n script fro
m
source
commit
|
commitdiff
|
tree
2020-04-29
Mark Abrah
a
m
Bas
e
line
comm
i
t
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Build pytho
n
package for do
c
umen
t
ati
o
n buil
d
s
commit
|
commitdiff
|
tree
2020-04-27
P
a
ul Bauer
Fix
w
arnin
g
for
r
eturn type
commit
|
commitdiff
|
tree
2020-04-27
Paul
B
auer
Fix bu
g
in source ve
r
i
f
ication on Wind
o
ws
commit
|
commitdiff
|
tree
2020-04-25
Paul Ba
u
er
Us
e
b
ranch point also for for
m
at and
copyrigh
t
check
commit
|
commitdiff
|
tree
2020-04-25
M
.
E
ric Ir
r
gang
N
o
te
C
U
DA
builds in job names
.
commit
|
commitdiff
|
tree
2020-04-23
Paul Bauer
Ma
k
e
clang-ti
d
y
script mor
e
r
o
bust
commit
|
commitdiff
|
tree
2020-04-23
P
aul Bauer
Fix parallel test
i
ng
commit
|
commitdiff
|
tree
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