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Wrong logic was used
2020-09-21
Mark Abraham
Wrong logi
c
w
a
s used
commit
|
commitdiff
|
tree
2020-09-21
Paul Bauer
Add OpenSSH to docs build image
s
commit
|
commitdiff
|
tree
2020-09-16
Berk
H
ess
Remo
v
e unn
e
cessary condi
t
ion i
n
DD force buffe
r
resizing
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
F
ix missing ins
t
alled files f
o
r OpenCL P
M
E
commit
|
commitdiff
|
tree
2020-09-15
Er
i
k Lindah
l
Fix
m
inor warni
n
g
s
notic
e
d by Intel c
o
mpil
e
rs
commit
|
commitdiff
|
tree
2020-09-15
Art
e
m Zhm
u
rov
F
i
x VSite out of
r
ange error messag
e
commit
|
commitdiff
|
tree
2020-09-11
Paul Bauer
Remove le
f
t
o
v
e
r
data after
r
e
factoring
commit
|
commitdiff
|
tree
2020-09-11
Pa
u
l
Bauer
Fix do
x
y
gen for unused parameters
.
commit
|
commitdiff
|
tree
2020-09-10
Paul Ba
u
er
Minor
fix to the printout fo
r
regtest buil
d
s
commit
|
commitdiff
|
tree
2020-09-10
Artem Zhm
u
rov
Use device
i
nformation object instea
d
o
f
id wh
e
n performing
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Joe Jordan
Replace G
M
X_ASSERT w
i
th assert i
n
v
ec
t
ypes
.
h
commit
|
commitdiff
|
tree
2020-09-09
Artem Zhmurov
Re
s
tore GMX_F
O
RC
E
_
U
PDATE_DEFAULT_GP
U
env
i
ronment vari
b
le
.
.
.
commit
|
commitdiff
|
tree
2020-09-08
An
d
re
y
Alekseen
k
o
Fix clang-tid
y
warning
commit
|
commitdiff
|
tree
2020-09-08
Andrey Alekseenko
Fix "GPU detection deactiva
t
ed
"
messa
g
e when
it in
.
.
.
commit
|
commitdiff
|
tree
2020-09-07
C
h
ristian Blau
Fix clang-format
failure in
c
oordi
n
atetransf
o
rmation
.
h
commit
|
commitdiff
|
tree
2020-09-07
A
r
t
em Zhm
u
rov
Fix clang-format
commit
|
commitdiff
|
tree
2020-09-02
Berk H
e
ss
Move listed
and wall for
c
es ou
t
o
f
do_forc
e
_lowlevel()
commit
|
commitdiff
|
tree
2020-08-27
M
.
Eric Ir
r
ga
n
g
U
s
e a heap object fo
r
i
n
putrec in gm
x
::Mdrunner::mdr
u
nner()
.
commit
|
commitdiff
|
tree
2020-08-20
Alan Gray
Fix
b
ug
i
n Lin
c
s GPU setup
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Fix i
s
HostMemor
y
Pinned
fo
r
changes in
C
UDA 11
.
0
commit
|
commitdiff
|
tree
2020-08-07
Alan Gray
Reve
r
t "Mo
d
er
n
ize STL
u
sage" for fixedCapaci
t
yVector
commit
|
commitdiff
|
tree
2020-07-30
M
.
E
r
ic I
r
r
gang
Remove d
i
sabled test
f
or su
p
erseded
feature
.
commit
|
commitdiff
|
tree
2020-07-27
Artem Zhmurov
Fix clang-ti
d
y warn
i
ng
commit
|
commitdiff
|
tree
2020-07-24
Simon
C
hrist
A
ssertio
n
stri
n
g and typ
o
fix
commit
|
commitdiff
|
tree
2020-07-07
Chri
s
tian Blau
Move finalising rou
t
ine into
m
t
op
commit
|
commitdiff
|
tree
2020-07-07
Paul Bauer
M
ove den
s
i
tyfi
t
ting
t
o
its
own directory
commit
|
commitdiff
|
tree
2020-07-07
Kevin Boyd
Ad
d
stric
t
er ASAN checks
commit
|
commitdiff
|
tree
2020-06-29
Pa
u
l B
a
uer
Make
everythin
g
r
u
n
on G
i
tlab
i
nfrastructure
.
commit
|
commitdiff
|
tree
2020-06-24
P
aul Ba
u
er
Fi
x
warning
about needing c
o
nfig
.
h
commit
|
commitdiff
|
tree
2020-06-16
Artem Zhmur
o
v
Add missing end-of-li
n
e
in the GPU upda
t
e assig
n
m
e
n
t
.
.
.
commit
|
commitdiff
|
tree
2020-06-05
Artem Zhmurov
M
o
v
e ca
l
culation of kin
e
tic energy to
m
d_sup
p
or
t
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
F
i
x
fa
i
ling
w
e
b
pa
g
e build
commit
|
commitdiff
|
tree
2020-06-04
Artem
Z
hmurov
Make a error m
e
ssag
e
less confusing
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmurov
Update the rele
a
se notes
commit
|
commitdiff
|
tree
2020-06-03
Berk
H
ess
Fi
x
mi
s
sing
PBC
i
n SHAKE
commit
|
commitdiff
|
tree
2020-05-29
Paul Bauer
Add test
f
or Int
e
r
a
ctionList
commit
|
commitdiff
|
tree
2020-05-25
Artem Zhmurov
Remove depe
n
den
c
e
on
t
_
m
datoms from GPU ve
r
si
o
n of
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
Artem Z
h
murov
Remove dependence on t_md
a
toms from pull code
commit
|
commitdiff
|
tree
2020-05-22
Ar
t
em Zhmurov
R
emove dep
e
nden
c
e of cons
t
ra
i
n
t
s
o
n
t_mdatoms
commit
|
commitdiff
|
tree
2020-05-20
P
a
ul Bauer
Fi
x
compil
e
er
r
o
r
s
commit
|
commitdiff
|
tree
2020-05-20
M
.
Eric Irrgang
Make s
u
re images ha
v
e
/usr/b
i
n/
p
y
t
h
on
commit
|
commitdiff
|
tree
2020-05-19
Berk
H
ess
Refactor
print_missing
_
inte
r
ac
t
ions()
commit
|
commitdiff
|
tree
2020-05-19
Pau
l
Bauer
Remove unnecessary
inc
l
udes of arr
a
yref
.
h
commit
|
commitdiff
|
tree
2020-05-11
Art
e
m Zhmurov
Remove the
d
uplicating n
o
t
e from the
release notes
commit
|
commitdiff
|
tree
2020-04-29
Art
e
m Zhmurov
Fix the
number
of steps
c
heck when checkpoint is l
o
aded
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraham
F
ixed
sev
e
ral cl
a
ng-ti
d
y iss
u
e
s
commit
|
commitdiff
|
tree
2020-04-16
A
rte
m
Zhmu
r
o
v
New
cool
quote
commit
|
commitdiff
|
tree
2020-04-01
Mark Abraham
F
ix minor bug
w
ith
tools time-unit
c
o
n
versions
commit
|
commitdiff
|
tree
2020-03-25
Artem Zh
m
u
r
o
v
Make
u
se of the De
v
iceStreamMa
n
ager
commit
|
commitdiff
|
tree
2020-03-20
Artem
Zhmurov
Add OpenCL
e
rror report
i
ng
to G
P
U regi
o
n time
r
commit
|
commitdiff
|
tree
2020-03-19
Szilár
d
Páll
Fix DLB
i
nitial s
t
ate re
p
orting
commit
|
commitdiff
|
tree
2020-03-18
Mark Abraham
Fix unused var
i
able in PME OpenCL kernel
commit
|
commitdiff
|
tree
2020-03-18
Artem Zhmurov
Ma
k
e
s
o
me
d
oxygen e
r
rors m
o
re c
l
ear
commit
|
commitdiff
|
tree
2020-03-13
M
ark Abraham
Re
q
u
i
r
e padded atom data for PME
G
PU
commit
|
commitdiff
|
tree
2020-03-11
Szi
l
árd Páll
Reorganize dipo
l
e calculati
o
n
in
d
o
_f
o
rc
e
commit
|
commitdiff
|
tree
2020-03-11
Artem Zhmurov
Fix the post-submit failur
e
s
commit
|
commitdiff
|
tree
2020-03-11
Christian Blau
Ame
n
d
o
p
tion
a
l documentation
commit
|
commitdiff
|
tree
2020-03-09
Ma
r
k
Abrah
a
m
Consolid
a
te PME GPU sp
l
ine infrastructure
commit
|
commitdiff
|
tree
2020-03-07
Pa
u
l Bauer
Add clang-t
i
dy script
commit
|
commitdiff
|
tree
2020-03-05
Berk Hess
Add
Inter
a
ctionDefinit
i
ons
commit
|
commitdiff
|
tree
2020-03-04
Magnus
L
u
ndbo
r
g
Separate AWH par
a
mete
r
reading an
d
checking
commit
|
commitdiff
|
tree
2020-03-03
A
rt
e
m
Zhmuro
v
M
o
ve the PmePPCo
m
mGpu i
n
i
tialization from
forcerec
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Paul Ba
u
er
Add
C
uda build
t
o gitlab CI
commit
|
commitdiff
|
tree
2020-02-25
Artem
Zhmurov
Fix the
R
Vec to float3
conversion test
commit
|
commitdiff
|
tree
2020-02-22
David van der
S
p
oel
F
ixed b
u
g
in gm
x
disre due to in
c
onsist
e
ncy in inp
u
t
.
commit
|
commitdiff
|
tree
2020-02-22
Artem Zhmurov
Add m
i
ssin
g
header an
d
disable failing te
s
t
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmurov
Do not call PME GPU buil
d
e
r
in CP
U
code paths
commit
|
commitdiff
|
tree
2020-02-20
Artem
Z
hmurov
Use GR
O
MACS wrappers for EXPE
C
T_THROW/
N
O_THRO
W
in
P
M
E
.
.
.
commit
|
commitdiff
|
tree
2020-02-17
Szilárd
P
áll
Add simulation workload flag
f
or dipole
c
omputatio
n
commit
|
commitdiff
|
tree
2020-02-15
Szilár
d
Páll
Fi
x
gpuudpat
e
and gpucomm mat
r
ix docs
commit
|
commitdiff
|
tree
2020-02-15
Ber
k
Hess
Remove 1 pulse DD r
e
quest
commit
|
commitdiff
|
tree
2020-02-15
Alan Gray
Multiple pul
s
es for GPU Ha
l
o
E
x
c
h
an
g
e
commit
|
commitdiff
|
tree
2020-02-11
Artem Z
h
murov
Clean u
p
t
r
ivial
f
unction and d
u
plicating macroses
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
A
rte
m
Zhmurov
Fix the nightly
failure
commit
|
commitdiff
|
tree
2020-02-08
Artem Zhmurov
Te
m
por
a
ry disable RVec
-
>float3 co
n
versi
o
n t
e
st
t
o
f
i
x
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
A
r
t
em Zhmurov
Move D
e
viceInfo into GPU trait
s
commit
|
commitdiff
|
tree
2020-02-05
Artem
Zhmuro
v
Make OpenCL DeviceVendor into enum class and
move
t
o
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmurov
Move non-bonde
d
initi
a
liz
a
t
i
on ou
t
o
f
the fo
r
cer
e
c
commit
|
commitdiff
|
tree
2020-02-05
Pascal
Merz
T
e
st
P
a
dde
d
Vec
t
or to Ar
r
a
y
Ref conv
e
rsi
o
n
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhm
u
r
ov
F
ix
t
ypo in a
n
d remove
a
couple
o
f duplicate
s
f
r
om
.
.
.
commit
|
commitdiff
|
tree
2020-02-01
Artem Zhmu
r
ov
Couple co
o
l quotes
commit
|
commitdiff
|
tree
2020-02-01
Artem Zhmuro
v
Merge "Merge branch origin/release-2
0
20 into master"
commit
|
commitdiff
|
tree
2020-01-29
Art
e
m
Zhmu
r
ov
Reorganize GPU stuff initialization in PME-only ranks
commit
|
commitdiff
|
tree
2020-01-29
Artem
Z
hmurov
Rename UpdateConstraintsCuda to UpdateConst
r
aintsGpu
commit
|
commitdiff
|
tree
2020-01-24
Paul Bauer
Add cool quotes
commit
|
commitdiff
|
tree
2020-01-24
S
zilárd Páll
Fix
deadlock in PP-PME b
a
la
n
cing
startup delay
commit
|
commitdiff
|
tree
2020-01-22
Berk
Hess
Clarify
COMM/po
s
res grompp note
commit
|
commitdiff
|
tree
2020-01-19
Szilárd
P
á
l
l
Template X buf
f
er ops on setFillerCoord
s
commit
|
commitdiff
|
tree
2020-01-09
Artem Zhmur
o
v
Change sig
n
a
ture
o
f the setP
b
c(
.
.
.
) method in u
p
d
a
te
.
.
.
commit
|
commitdiff
|
tree
2020-01-09
Arte
m
Z
hmurov
Make PBC
t
ype enumeration into
P
bcType enum cl
a
ss
commit
|
commitdiff
|
tree
2020-01-09
Alan Gray
Fix memory addre
s
s b
u
g in GPU PME
c
o
o
rdi
n
a
te addr
e
ss
.
.
.
commit
|
commitdiff
|
tree
2019-12-30
Mark Abraham
Remov
e
us
e
o
f
tuple i
n
LI
N
CS code for GPU implementat
i
on
commit
|
commitdiff
|
tree
2019-12-20
Paul Bauer
Fix wrong header in rele
a
s
e notes
commit
|
commitdiff
|
tree
2019-12-18
Alan Gra
y
F
i
x
c
o
nditional o
n
asserti
o
n for combini
n
g GPU Update
.
.
.
commit
|
commitdiff
|
tree
2019-12-17
Ber
k
Hess
Add note
fo
r
COM r
e
m
o
val with position rest
r
aints
commit
|
commitdiff
|
tree
2019-12-17
Ar
t
em Zhmurov
Clean-up
buffer-ops C
U
D
A
ke
r
n
e
ls
commit
|
commitdiff
|
tree
2019-12-17
S
z
ilárd Páll
Com
m
e
nt the use of
w
aitCoo
r
dinatesCopie
d
ToDevice
commit
|
commitdiff
|
tree
2019-12-17
Paul
Baue
r
Se
t
corre
c
t
depende
n
cy for
doc build on
gm
x
api
commit
|
commitdiff
|
tree
2019-12-17
Paul B
a
uer
Fix compiler warning abou
t
extra ;
commit
|
commitdiff
|
tree
2019-12-17
Szi
l
árd Páll
Add wallcycle counting to StatePro
p
a
g
atorData
G
pu
commit
|
commitdiff
|
tree
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