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Add missing include into the tests comparison helper
2020-10-01
Artem
Z
hmurov
Add missing includ
e
i
n
to t
h
e te
s
ts comparis
o
n
helper
commit
|
commitdiff
|
tree
2020-10-01
Andrey Alekseenko
Devi
c
e m
a
na
g
e
m
ent: Add SYCL D
e
viceBuffe
r
commit
|
commitdiff
|
tree
2020-09-30
Berk
H
ess
Move com
p
uteSlowForces
into stepWork
commit
|
commitdiff
|
tree
2020-09-30
Ma
r
k Abraha
m
F
ix
warnings issued by clang with
nvcc
commit
|
commitdiff
|
tree
2020-09-30
Pascal M
e
rz
F
ix #36
5
5
commit
|
commitdiff
|
tree
2020-09-29
Paul
Bauer
Fix doxygen
w
arnings
commit
|
commitdiff
|
tree
2020-09-29
ejjord
a
n
Fa
i
l gra
c
efu
l
ly when
n
blib cann
o
t be built
commit
|
commitdiff
|
tree
2020-09-29
Joe Jordan
A
d
d nblib backend
:
Part 2 of 2
commit
|
commitdiff
|
tree
2020-09-29
Pau
l
B
a
u
er
Add post submit rules to CI
commit
|
commitdiff
|
tree
2020-09-28
Alan Gray
R
e
m
ove single-dimension
l
imitatio
n
f
rom
GPU halo e
x
change
commit
|
commitdiff
|
tree
2020-09-28
Andrey Alek
s
eenko
Fix error in e
n
sureReferenceCount
commit
|
commitdiff
|
tree
2020-09-27
Pascal Mer
z
Compare trajectories
t
o
r
eference
data
commit
|
commitdiff
|
tree
2020-09-23
M
ark Abraham
Report name of missing Open
C
L
k
ernels
commit
|
commitdiff
|
tree
2020-09-21
Mark
Abr
a
ha
m
Wrong logic wa
s
used
commit
|
commitdiff
|
tree
2020-09-21
P
a
ul Baue
r
Add O
p
enSSH to
d
ocs bu
i
ld imag
e
s
commit
|
commitdiff
|
tree
2020-09-16
B
e
rk Hess
Remove unnec
e
ssary con
d
ition in DD
for
c
e
buffer resizing
commit
|
commitdiff
|
tree
2020-09-15
Paul B
a
uer
Fix missing installed file
s
fo
r
OpenCL PME
commit
|
commitdiff
|
tree
2020-09-15
Er
i
k Lindahl
F
ix min
o
r warnings noticed
b
y Intel com
p
i
lers
commit
|
commitdiff
|
tree
2020-09-15
Ar
t
em Zhmur
o
v
Fix V
S
ite o
u
t
o
f
r
ange error mess
a
g
e
commit
|
commitdiff
|
tree
2020-09-11
P
aul Bauer
Remove leftover dat
a
after r
e
f
a
ctoring
commit
|
commitdiff
|
tree
2020-09-11
Paul Bauer
F
i
x
doxygen for unus
e
d para
m
eters
.
commit
|
commitdiff
|
tree
2020-09-10
Paul Bauer
Minor
fix to
t
h
e printout
for regtest
b
uilds
commit
|
commitdiff
|
tree
2020-09-10
Artem Zhmurov
Use device informati
o
n ob
j
ect i
n
ste
a
d of id when per
f
or
m
in
g
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Joe Jordan
Replace GMX_ASSERT
w
i
t
h
assert in vectypes
.
h
commit
|
commitdiff
|
tree
2020-09-09
Arte
m
Z
h
murov
Res
t
ore G
M
X_FORC
E
_
UPDATE_DEF
A
ULT_GPU
e
nvironment v
a
rible
.
.
.
commit
|
commitdiff
|
tree
2020-09-08
Andrey Aleksee
n
ko
Fix
c
lang-
t
idy warni
n
g
commit
|
commitdiff
|
tree
2020-09-08
An
d
rey
A
lek
s
eenk
o
Fix "GPU detection deactivated" mes
s
age when
it
i
n
.
.
.
commit
|
commitdiff
|
tree
2020-09-07
C
h
risti
a
n Blau
F
ix clang-format failure i
n
coordinat
e
tr
a
nsformation
.
h
commit
|
commitdiff
|
tree
2020-09-07
Art
e
m Zhmuro
v
Fix clang-format
commit
|
commitdiff
|
tree
2020-09-02
Berk Hess
M
o
v
e
listed and wall forces
o
ut of
do_force_lowlevel()
commit
|
commitdiff
|
tree
2020-08-27
M
.
Eric Irrga
n
g
Use a heap object for inputrec
i
n
g
m
x::Mdrunner:
:
md
r
unner(
)
.
commit
|
commitdiff
|
tree
2020-08-20
Alan Gray
F
ix b
u
g in
Lincs G
P
U setup
commit
|
commitdiff
|
tree
2020-08-17
M
a
r
k
Abraham
Fix isHostMemoryPin
n
ed f
o
r
ch
a
nges in CUDA
1
1
.
0
commit
|
commitdiff
|
tree
2020-08-07
Alan
G
ray
R
evert "Modernize STL usa
g
e" for fixedCapacity
V
ector
commit
|
commitdiff
|
tree
2020-07-30
M
.
Eric Irrgang
R
emove dis
a
bled
test fo
r
s
u
perseded feature
.
commit
|
commitdiff
|
tree
2020-07-27
Artem Zhmu
r
o
v
F
ix clang-ti
d
y
warnin
g
commit
|
commitdiff
|
tree
2020-07-24
Simon
C
hrist
Assertion string a
n
d
t
yp
o
fix
commit
|
commitdiff
|
tree
2020-07-07
C
hristian
B
lau
Mo
v
e finalising routine into m
t
op
commit
|
commitdiff
|
tree
2020-07-07
Paul Bauer
M
o
ve densityfitting
t
o its
own
d
ir
e
ctory
commit
|
commitdiff
|
tree
2020-07-07
Kev
i
n Boyd
A
dd stricter ASAN checks
commit
|
commitdiff
|
tree
2020-06-29
Pa
u
l Bauer
Make
everythin
g
run on Gitlab
infrastruct
u
re
.
commit
|
commitdiff
|
tree
2020-06-24
Paul Bauer
Fix
w
arn
i
ng ab
o
u
t needing config
.
h
commit
|
commitdiff
|
tree
2020-06-16
Artem
Zhmurov
Add missing
end-of-line
in the
GPU update assi
g
nment
.
.
.
commit
|
commitdiff
|
tree
2020-06-05
Artem Z
h
murov
Move calculation of
k
inetic energy to md
_
support
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
F
i
x
fai
l
ing webp
a
g
e
build
commit
|
commitdiff
|
tree
2020-06-04
A
r
te
m
Zhmu
r
o
v
Make a err
o
r message les
s
co
n
fusing
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmurov
Upda
t
e the
r
elease notes
commit
|
commitdiff
|
tree
2020-06-03
Berk Hess
Fix missing PBC
in SHAKE
commit
|
commitdiff
|
tree
2020-05-29
Paul Bauer
A
dd test for I
n
teractionList
commit
|
commitdiff
|
tree
2020-05-25
Artem Zhm
u
rov
Remove dependence on
t
_mda
t
oms f
r
om GPU
version of
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
A
rtem Zhmurov
R
e
move dependence on t_m
d
atoms fr
o
m pull
code
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhmuro
v
Remove de
p
endence of con
s
train
t
s
o
n t_mdatoms
commit
|
commitdiff
|
tree
2020-05-20
Paul Ba
u
er
Fix compile errors
commit
|
commitdiff
|
tree
2020-05-20
M
.
E
r
ic Irrgang
Make sure images have /usr/bin/pyth
o
n
commit
|
commitdiff
|
tree
2020-05-19
Berk Hess
R
e
f
actor print_missing_interact
i
ons()
commit
|
commitdiff
|
tree
2020-05-19
Pa
u
l Bau
e
r
Remove
u
nnecess
a
ry includes of arrayref
.
h
commit
|
commitdiff
|
tree
2020-05-11
A
r
tem Zhmurov
R
emove the d
u
plicating note from the rele
a
se note
s
commit
|
commitdiff
|
tree
2020-04-29
A
rtem Zhmurov
Fi
x
the nu
m
ber of steps check
w
hen checkpoint is
l
o
aded
commit
|
commitdiff
|
tree
2020-04-29
Ma
r
k Abrah
a
m
F
i
xed several cl
a
n
g
-ti
d
y issues
commit
|
commitdiff
|
tree
2020-04-16
A
rtem Zhmurov
N
e
w
c
ool q
u
o
te
commit
|
commitdiff
|
tree
2020-04-01
Mar
k
Abra
h
am
Fix minor bug wi
t
h to
o
ls time-unit conv
e
rsi
o
ns
commit
|
commitdiff
|
tree
2020-03-25
Art
e
m Zhmuro
v
Mak
e
use of
the
Device
S
tre
a
mManager
commit
|
commitdiff
|
tree
2020-03-20
Artem
Z
hmurov
Add OpenCL
e
rror
r
e
p
orting to GP
U
re
g
i
o
n
tim
e
r
commit
|
commitdiff
|
tree
2020-03-19
Szilárd
P
á
l
l
Fix DLB initial
stat
e
reporting
commit
|
commitdiff
|
tree
2020-03-18
M
a
r
k Abrah
a
m
Fix unuse
d
varia
b
le in PME OpenCL kernel
commit
|
commitdiff
|
tree
2020-03-18
Arte
m
Zhmurov
Make
s
ome dox
y
g
e
n er
r
ors more clear
commit
|
commitdiff
|
tree
2020-03-13
Ma
r
k
Abr
a
ham
Require pa
d
de
d
a
tom data f
o
r
P
ME G
P
U
commit
|
commitdiff
|
tree
2020-03-11
Szilárd
Páll
Reorgani
z
e dipol
e
calcula
t
ion in
d
o_force
commit
|
commitdiff
|
tree
2020-03-11
A
rtem Zhmurov
Fix
the p
o
st-submit failur
e
s
commit
|
commitdiff
|
tree
2020-03-11
Christian Blau
Amend optional
d
ocumen
t
ation
commit
|
commitdiff
|
tree
2020-03-09
Mark Abraham
Co
n
solidate PME GPU spline infras
t
ruc
t
u
r
e
commit
|
commitdiff
|
tree
2020-03-07
Paul
B
auer
Add clang-tidy script
commit
|
commitdiff
|
tree
2020-03-05
Berk He
s
s
Add InteractionDefinit
i
ons
commit
|
commitdiff
|
tree
2020-03-04
Ma
g
nus Lu
n
dborg
Separ
a
te AWH
para
m
eter
re
a
ding and
check
i
ng
commit
|
commitdiff
|
tree
2020-03-03
Artem Zh
m
urov
Move the PmePPCommGpu initialization f
r
om forcere
c
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Paul
Bau
e
r
A
d
d Cuda build to gitlab CI
commit
|
commitdiff
|
tree
2020-02-25
Artem Zhmurov
Fi
x
the RVec to float3 conv
e
rsion te
s
t
commit
|
commitdiff
|
tree
2020-02-22
David van
d
e
r Spoel
Fix
e
d
b
u
g in gmx
disre
d
u
e to
i
nconsisten
c
y
i
n input
.
commit
|
commitdiff
|
tree
2020-02-22
Artem Zhmu
r
ov
A
dd missing h
e
ader and disable failing t
e
s
t
commit
|
commitdiff
|
tree
2020-02-20
A
r
tem Zhmurov
Do not ca
l
l PME GPU builder in C
P
U
code pa
t
h
s
commit
|
commitdiff
|
tree
2020-02-20
Artem Zh
m
u
r
ov
Use GROMACS wrap
p
ers for
EX
P
ECT_THR
O
W/NO
_
THROW in PME
.
.
.
commit
|
commitdiff
|
tree
2020-02-17
Szi
l
árd Páll
Add s
i
mulation wor
k
l
oad f
l
ag fo
r
dipole computat
i
o
n
commit
|
commitdiff
|
tree
2020-02-15
Szilárd Páll
Fix gpuudpate and gpucomm matrix d
o
cs
commit
|
commitdiff
|
tree
2020-02-15
Berk
H
ess
Remove 1
pulse DD request
commit
|
commitdiff
|
tree
2020-02-15
A
l
an
G
ray
M
ultiple pulses
f
or GPU Halo Exch
a
nge
commit
|
commitdiff
|
tree
2020-02-11
Artem Zhmurov
Clean up trivial function and dupl
i
cating
m
acrose
s
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Artem Zhm
u
r
ov
Fix the
nightly failure
commit
|
commitdiff
|
tree
2020-02-08
Artem
Z
hmurov
Te
m
po
r
ary d
i
sabl
e
R
Vec-
>
float3 conver
s
i
o
n t
e
st to fix
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
Ar
t
em Zhmurov
Move Devi
c
e
I
nfo into GPU traits
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmurov
Make OpenC
L
D
e
v
iceVendor i
n
to en
u
m class and
m
ove to
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmurov
Mo
v
e non-bonded i
n
iti
a
l
izatio
n
out of the
forcer
e
c
commit
|
commitdiff
|
tree
2020-02-05
Pascal Merz
Te
s
t
Padded
V
ector to ArrayRef
conversion
commit
|
commitdiff
|
tree
2020-02-05
Artem
Zhm
u
rov
Fi
x
typo in and
remo
v
e a coupl
e
o
f
duplicates from
.
.
.
commit
|
commitdiff
|
tree
2020-02-01
Artem Zhmu
r
ov
Co
u
pl
e
cool quotes
commit
|
commitdiff
|
tree
2020-02-01
Artem
Z
h
m
urov
Merge "Mer
g
e bran
c
h o
r
igin/rel
e
ase-2020 into master"
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
Reorganize GPU stuff initializa
t
ion in PME-only
r
a
n
ks
commit
|
commitdiff
|
tree
2020-01-29
Arte
m
Zhmurov
Re
n
ame Up
d
ateConstraintsCuda to UpdateConstraintsGpu
commit
|
commitdiff
|
tree
2020-01-24
Paul Bauer
A
d
d cool quotes
commit
|
commitdiff
|
tree
2020-01-24
Sz
i
lárd
P
áll
Fix deadlo
c
k in
PP
-
PME
balancin
g
startup delay
commit
|
commitdiff
|
tree
2020-01-22
Berk Hess
Clarify
C
OMM
/
posres gromp
p
n
o
te
commit
|
commitdiff
|
tree
next