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Use workload data structures for GPU halo exchange triggers
2020-10-02
Alan Gray
Use
workload data
s
tructu
r
e
s for GPU halo exc
h
ange
.
.
.
commit
|
commitdiff
|
tree
2020-10-01
Paul Bauer
Break up
M
PI
test
s
commit
|
commitdiff
|
tree
2020-09-30
P
a
ul Bauer
Add new GROMACS logo and
u
se
it in the manual
.
commit
|
commitdiff
|
tree
2020-09-29
Pa
s
c
a
l
Merz
Fix bug reset
t
ing mdatoms m
a
ss
e
s to
l
a
m
bda=0 state
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irrgang
Clar
i
ficati
o
ns for ResourceAs
s
ignment interfa
c
e
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irrgang
S
u
pport R
e
sourceAssig
n
men
t
interface fo
r
t
M
P
I library
.
.
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irrgan
g
Allow MPI-en
a
bled clien
t
s to provide the library communicator
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric I
r
r
gang
Use M
p
iC
o
ntextM
a
nager to provide MPI comm
u
n
i
cator
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irr
g
ang
R
el
o
cat
e
Mpi
C
ontextMa
n
a
ger
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
E
r
ic Irrga
n
g
I
n
terface updates allowing clien
t
t
o provid
e
MPI
communi
c
ator
.
commit
|
commitdiff
|
tree
2020-09-25
Andr
e
y
A
lekseenko
Fi
x
#3668
commit
|
commitdiff
|
tree
2020-09-25
P
a
sca
l
Merz
Replace Frame
s
ToCompare e
n
um by MaxNumFrames
commit
|
commitdiff
|
tree
2020-09-25
Mark
A
b
raham
Ensure the modular s
i
mulator runs only when it should
commit
|
commitdiff
|
tree
2020-09-24
Szilárd Páll
Impro
v
e Open
C
L log/erro
r
re
p
orting
commit
|
commitdiff
|
tree
2020-09-23
And
r
ey Alekseenko
Fix
f
alse-positives in
check
D
evice
B
uffer for Open
C
L
commit
|
commitdiff
|
tree
2020-09-23
Pascal Merz
Implement
B
erends
e
n thermos
t
at for
modula
r
sim
u
lat
o
r
commit
|
commitdiff
|
tree
2020-09-22
Mark A
b
raham
S
p
l
it mdrun-test
commit
|
commitdiff
|
tree
2020-09-22
Andrey
A
lekseenko
Draft: Fix comp
i
lation
commit
|
commitdiff
|
tree
2020-09-21
Pa
u
l Bauer
F
i
x script buildi
n
g all CI
c
ont
a
iners an
d
add
g
c
o
vr
commit
|
commitdiff
|
tree
2020-09-21
Artem Zhmur
o
v
Move the messa
g
e t
o
th
e
deprEcation-po
l
icy file
commit
|
commitdiff
|
tree
2020-09-18
P
a
scal Merz
Refa
c
tor v-
r
e
scale thermostat to allow
for
o
t
h
er algorithms
commit
|
commitdiff
|
tree
2020-09-18
M
.
Eric Irrga
n
g
I
m
prove naming and d
o
cs
.
commit
|
commitdiff
|
tree
2020-09-17
Berk He
s
s
Move bNonbonded
flag from t_forc
e
rec to SimulationWorkload
commit
|
commitdiff
|
tree
2020-09-15
Ber
k
Hess
Fix
task
a
ssignme
n
t wit
h
m
ul
t
iruns
commit
|
commitdiff
|
tree
2020-09-14
Arte
m
Zhmuro
v
Use comm
o
n device
c
ontext header for Op
e
nCL
commit
|
commitdiff
|
tree
2020-09-12
M
ark Abraham
Fix GPU device info broadc
a
st with MPI
commit
|
commitdiff
|
tree
2020-09-11
Paul Ba
u
er
For
c
e use of Pytho
n
3 in Doxygen CMakeF
i
l
e
s
commit
|
commitdiff
|
tree
2020-09-07
Paul Baue
r
Fix o
u
tput string for GPU sup
p
ort
commit
|
commitdiff
|
tree
2020-08-28
Be
r
k
H
e
ss
Add SIMD versi
o
n of harmonic bonds
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Al
l
ow s
i
m
pler
u
se of scri
p
ted container builds
commit
|
commitdiff
|
tree
2020-08-17
Mark Abr
a
ham
Support one
A
PI in g
i
tlab CI
commit
|
commitdiff
|
tree
2020-08-17
Paul Bauer
Reduce artifact size
commit
|
commitdiff
|
tree
2020-08-14
Berk
H
ess
Add S
I
MD bo
n
ded tests and improve SIMD angles(
)
commit
|
commitdiff
|
tree
2020-08-13
Eri
k
Lin
d
ahl
CMak
e
SYCL & Int
e
l
O
penMP ha
n
dli
n
g
commit
|
commitdiff
|
tree
2020-08-12
Mark Ab
r
aham
Revert to C
U
DA 10 i
m
age for CI
commit
|
commitdiff
|
tree
2020-08-12
Berk
H
ess
F
i
x virtual sit
e
vsiten
indexing bug
commit
|
commitdiff
|
tree
2020-08-07
Christian Blau
Fix
e
d th
e
m
is-fi
x
commit
|
commitdiff
|
tree
2020-08-06
Mark Abraham
Keep
a
l
l the
i
n
f
r
a and the user happy
commit
|
commitdiff
|
tree
2020-08-04
Erik Lindahl
Simplif
i
ed uniform G
P
U selec
t
i
o
n in C
M
ake
commit
|
commitdiff
|
tree
2020-08-04
Alan Gray
Fix
c
o
mpilation is
s
ue: pass variable of e
x
pected type
.
.
.
commit
|
commitdiff
|
tree
2020-07-31
Ma
r
k
Abraham
R
elease co
n
figs were using a w
r
ong build type
commit
|
commitdiff
|
tree
2020-07-31
M
ark Ab
r
ah
a
m
Release confi
g
s were
using a wrong bui
l
d type
commit
|
commitdiff
|
tree
2020-07-27
Mark Abraham
Fix warning
s
in release bui
l
ds
commit
|
commitdiff
|
tree
2020-07-27
Mark A
b
raha
m
Fix
RDTSCP handling
commit
|
commitdiff
|
tree
2020-07-20
Ma
g
nus
L
undborg
Two sets o
f
coefficien
t
s
f
o
r
Coulo
m
b FEP PME on GPU
commit
|
commitdiff
|
tree
2020-07-18
Pascal Merz
Follow up to "Sepa
r
ate StatePropagatorDat
a
el
e
ment
.
.
.
commit
|
commitdiff
|
tree
2020-07-15
Alex
e
y Shvetsov
Allow
t
o
compile template
w
ith
g
m
x-lagacyapi enabled
commit
|
commitdiff
|
tree
2020-07-14
Pascal Me
r
z
S
eparate energy data and el
e
m
e
nt
commit
|
commitdiff
|
tree
2020-07-11
M
.
Er
i
c Irrgang
Fix libgrom
a
cs
C
M
a
k
e target install syntax
.
commit
|
commitdiff
|
tree
2020-07-11
Christoph Junghans
cmake: export cxx st
a
ndard
commit
|
commitdiff
|
tree
2020-07-01
Paul Bauer
Reve
r
t "Make
everything ru
n
o
n
Gitlab i
n
frastruc
t
ure
.
"
commit
|
commitdiff
|
tree
2020-06-27
M
.
E
r
ic I
r
rgang
Add missing A
B
I
header
.
commit
|
commitdiff
|
tree
2020-06-26
e
jjordan
Increase B
D
ulp toler
a
nc
e
t
o
a
v
o
id spuri
o
us test failures
commit
|
commitdiff
|
tree
2020-06-24
Roland
Sch
u
l
z
Fix OpenCL install
commit
|
commitdiff
|
tree
2020-06-24
Artem Zhmurov
Fix minor nit-p
i
cks
commit
|
commitdiff
|
tree
2020-06-23
Mark Abraham
WIP: Finish removi
n
g compile_cpp_a
s
_
cuda
commit
|
commitdiff
|
tree
2020-06-22
Artem Zhmurov
Remove Devic
e
Str
e
am
i
nclude from GPU
traits
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric
Irrgang
I
m
pr
o
ve usage of Python logging modu
l
e
.
commit
|
commitdiff
|
tree
2020-06-08
Ar
t
em
Z
hmu
r
o
v
Move cons
t
raints rela
t
ed lo
g
ic to constraints file
commit
|
commitdiff
|
tree
2020-06-08
Kevin Boyd
Replace nbnxn_buffer
_
flags_t with vector
commit
|
commitdiff
|
tree
2020-05-29
Artem Zhmur
o
v
U
nify initiali
z
ation of GPU an
d
CPU SETTLE
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric Irr
g
ang
Normaliz
e
gmxapi re
l
ated rel
e
ase-20
2
0 job lo
g
i
c
.
commit
|
commitdiff
|
tree
2020-05-25
Erik Lind
a
hl
Fix war
n
ings on llvm 11 comp
i
ler
s
commit
|
commitdiff
|
tree
2020-05-25
Pau
l
Bauer
Fix awk
e
r
r
or in
cl
a
ng-tidy scr
i
p
t
commit
|
commitdiff
|
tree
2020-05-24
P
aul Bauer
Ad
d
conversion from new t
o
leg
a
cy symtab
commit
|
commitdiff
|
tree
2020-05-24
Kevin
B
o
yd
Clean
u
p grompp memory leaks in rotation and
pull struc
t
ures
.
commit
|
commitdiff
|
tree
2020-05-24
P
a
ul Bauer
A
void
p
a
rsin
g
of f
a
ta
l
error
.
cp
p
as
l
int
f
ai
l
ure
commit
|
commitdiff
|
tree
2020-05-24
M
.
Eric Irrgang
En
a
ble MPI ens
e
mb
l
e testing f
o
r
g
m
x
a
pi
.
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhmurov
Remove dependence of constra
i
nt
s
on t_m
d
atoms
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric
Irr
g
ang
Upda
t
e docker image build scripts
f
o
r
m
ast
e
r bra
n
ch
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgan
g
M
ake s
u
re CI script can call /
b
in/env py
t
ho
n
`
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eri
c
I
rrgang
Minor clean
u
p
to buildall
.
sh
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
A
l
low llvm o
p
tion already used in
bui
l
dal
l
.
sh scri
p
t
.
commit
|
commitdiff
|
tree
2020-05-13
Paul Bauer
Fix c
h
eck sourc
e
error parsi
n
g
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhmurov
Unify
C
UDA and
O
p
enCL l
o
okup
-
table creation
commit
|
commitdiff
|
tree
2020-05-05
A
rtem
Z
hmurov
Unify CUDA and O
p
en
C
L lookup-t
a
b
le
creat
i
on
commit
|
commitdiff
|
tree
2020-05-04
P
a
u
l Bauer
Fix cmake err
o
r: Mixed
s
tyles of target_li
n
k_librarie
s
.
.
.
commit
|
commitdiff
|
tree
2020-05-04
Artem Z
h
murov
Unify CUDA
a
nd Open
C
L
l
ookup-table crea
t
ion
commit
|
commitdiff
|
tree
2020-04-30
ejjordan
Add EOF new
l
ines to
e
lim
i
nate co
m
pi
l
er w
a
rn
i
ngs
commit
|
commitdiff
|
tree
2020-04-30
ejjordan
Remove cmake l
o
gic
that
i
s
outdat
e
d
b
y requirin
g
cma
k
e
.
.
.
commit
|
commitdiff
|
tree
2020-04-28
Roland Sch
u
lz
Add cla
n
g WA
commit
|
commitdiff
|
tree
2020-04-28
Ro
l
a
nd Schulz
Fix MSV
C
2019 te
s
t
f
ailures
commit
|
commitdiff
|
tree
2020-04-27
Artem Zh
m
u
rov
Fix the removal of
C
OM velocity in case of GPU updat
e
commit
|
commitdiff
|
tree
2020-04-27
Artem Z
h
murov
M
o
ve PBC s
e
t
u
p out of the launchKern
e
l
(
.
.
.
) i
n
GP
U
.
.
.
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix se
g
mentat
i
on fau
l
t in
d
o_dssp
commit
|
commitdiff
|
tree
2020-04-25
Mar
k
Ab
r
aham
Move
configu
r
a
t
ion of global headers
commit
|
commitdiff
|
tree
2020-04-25
P
a
ul Bauer
Fix copyri
g
ht h
e
ader
commit
|
commitdiff
|
tree
2020-04-25
Roland Schulz
Fix MSVC
2
019 w
a
rning
s
commit
|
commitdiff
|
tree
2020-04-23
Paul B
a
uer
Use branch
po
i
nt a
l
so for format and copyright
c
heck
commit
|
commitdiff
|
tree
2020-04-23
Ma
r
k Abrah
a
m
M
a
rk HWL
O
C
cmake cac
h
e variable as
adv
a
nce
d
commit
|
commitdiff
|
tree
2020-04-22
Pascal
Merz
M
a
ke init_di
r
es independent
o
f t_commrec
commit
|
commitdiff
|
tree
2020-04-21
Mark A
b
r
aham
Fix wa
r
n
ings with clang
9
commit
|
commitdiff
|
tree
2020-04-20
Artem Zhmuro
v
Fix the num
b
e
r
of steps check when c
h
eckpoin
t
is lo
a
d
e
d
commit
|
commitdiff
|
tree
2020-04-20
P
a
ul
B
a
u
er
M
a
k
e
tests check code for warning
s
s
ame
a
s
t
he m
a
in
.
.
.
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmu
r
o
v
Un
i
fy CUDA
and OpenCL lookup-table c
r
eation
commit
|
commitdiff
|
tree
2020-04-14
P
as
c
a
l Merz
Make bonde
d
interacti
o
n
ch
e
ckin
g
m
o
re robust
(modular
.
.
.
commit
|
commitdiff
|
tree
2020-04-13
Mark
A
b
r
a
h
am
Fix
w
arnin
g
s
for n
o
-mpi build
commit
|
commitdiff
|
tree
2020-04-12
Mark Abra
h
am
Removed unu
s
ed varia
b
le in force t
a
ble gener
a
tion
commit
|
commitdiff
|
tree
2020-04-11
Pa
u
l
B
a
uer
Add Image for GCC 7 and AMD O
p
e
nCL
commit
|
commitdiff
|
tree
2020-04-07
Mark Abra
h
a
m
Replace Enum
O
ption
w
i
t
h EnumerationArray
O
p
t
i
o
n
commit
|
commitdiff
|
tree
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