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Wrong logic was used
2020-09-21
Mark Ab
r
ah
a
m
Wrong logic was used
commit
|
commitdiff
|
tree
2020-09-21
Paul
B
auer
A
d
d
O
penSSH to docs build images
commit
|
commitdiff
|
tree
2020-09-16
Berk He
s
s
Remove
u
nnecess
a
ry condit
i
on
in
DD
fo
r
c
e
buff
e
r
r
esiz
i
ng
commit
|
commitdiff
|
tree
2020-09-15
P
aul
B
auer
Fix missing installed fi
l
es for Ope
n
CL PME
commit
|
commitdiff
|
tree
2020-09-15
E
r
ik Lindahl
Fix mi
n
or wa
r
nings
n
o
t
iced by Intel compiler
s
commit
|
commitdiff
|
tree
2020-09-15
Artem Zhmu
r
ov
F
ix V
S
ite out of range error mess
a
ge
commit
|
commitdiff
|
tree
2020-09-11
P
a
ul Bauer
Remove leftove
r
data after refac
t
oring
commit
|
commitdiff
|
tree
2020-09-11
Paul Bauer
Fi
x
doxygen for unused parameters
.
commit
|
commitdiff
|
tree
2020-09-10
P
a
ul Bauer
Mino
r
fix t
o
the printo
u
t for regt
e
st bu
i
l
ds
commit
|
commitdiff
|
tree
2020-09-10
Artem Zhmurov
Use device in
f
o
r
mation
o
b
j
ect
instea
d
of id w
h
en
performi
n
g
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
J
o
e Jordan
Replace G
M
X_ASSERT
w
ith assert in
v
ectyp
e
s
.
h
commit
|
commitdiff
|
tree
2020-09-09
Artem Zhmurov
R
es
t
ore GMX
_
F
ORCE_UPDATE_DEFAUL
T
_GP
U
en
v
ironment varible
.
.
.
commit
|
commitdiff
|
tree
2020-09-08
Andre
y
A
l
ekseenko
Fix clang-tidy warning
commit
|
commitdiff
|
tree
2020-09-08
Andre
y
Ale
k
see
n
k
o
Fix "GPU detection
d
e
activa
t
ed" messag
e
when it i
n
.
.
.
commit
|
commitdiff
|
tree
2020-09-07
Christian Bla
u
Fix clang-format failure in c
o
ordinatetransf
o
r
matio
n
.
h
commit
|
commitdiff
|
tree
2020-09-07
Artem
Z
h
m
urov
Fix clang-format
commit
|
commitdiff
|
tree
2020-09-02
Berk Hess
Move l
i
s
ted
a
nd
wa
l
l forces out of do_
f
orc
e
_lowlevel()
commit
|
commitdiff
|
tree
2020-08-27
M
.
Eric I
r
rgang
Use a he
a
p object for inputrec
in
g
mx::Mdrunner::mdrunner()
.
commit
|
commitdiff
|
tree
2020-08-20
A
l
an
G
ray
Fix bug in Lincs GP
U
setup
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Fix isHostMemoryPinned for changes
i
n CUD
A
11
.
0
commit
|
commitdiff
|
tree
2020-08-07
Alan Gray
Revert
"Modernize STL us
a
ge"
for f
i
xedCapaci
t
yVector
commit
|
commitdiff
|
tree
2020-07-30
M
.
Eric I
r
rg
a
ng
R
emo
v
e disabled test for
s
uperseded feature
.
commit
|
commitdiff
|
tree
2020-07-27
Artem Zhmuro
v
Fix clang-tidy w
a
rning
commit
|
commitdiff
|
tree
2020-07-24
Simo
n
C
h
r
i
st
Assertion
string
a
n
d
typo fix
commit
|
commitdiff
|
tree
2020-07-07
Christian Blau
Mov
e
f
i
nalis
i
n
g
routine into mtop
commit
|
commitdiff
|
tree
2020-07-07
Pa
u
l Bauer
Move densityfitting t
o
i
ts own directory
commit
|
commitdiff
|
tree
2020-07-07
Kevin Boyd
A
d
d stricter
A
SAN check
s
commit
|
commitdiff
|
tree
2020-06-29
Paul B
a
uer
Make
e
verything run on Gi
t
lab in
f
rast
r
ucture
.
commit
|
commitdiff
|
tree
2020-06-24
Paul Ba
u
er
Fix warning abou
t
needing config
.
h
commit
|
commitdiff
|
tree
2020-06-16
Artem Zhmurov
Add missing end-of
-
li
n
e in th
e
GPU update a
s
s
ignment
.
.
.
commit
|
commitdiff
|
tree
2020-06-05
Ar
t
em Zhmu
r
ov
Move
calculation of kinetic energy to md_
s
u
p
port
commit
|
commitdiff
|
tree
2020-06-05
Pa
u
l Bauer
Fix failing webpage build
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmur
o
v
M
a
ke a err
o
r message less confusing
commit
|
commitdiff
|
tree
2020-06-04
Art
e
m Zhmur
o
v
Upd
a
te t
h
e release notes
commit
|
commitdiff
|
tree
2020-06-03
Be
r
k Hess
F
ix missi
n
g
PBC in SHAKE
commit
|
commitdiff
|
tree
2020-05-29
Paul B
a
uer
Add
test
f
or I
n
teractionList
commit
|
commitdiff
|
tree
2020-05-25
A
r
tem Zhmurov
Remove dependence on t_m
d
atoms from GP
U
version of
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
Ar
t
em Zhmuro
v
R
emove dependence on
t
_mda
t
oms from pull code
commit
|
commitdiff
|
tree
2020-05-22
Artem
Z
hmurov
Rem
o
ve d
e
pendence
o
f constrai
n
ts on t_m
d
atoms
commit
|
commitdiff
|
tree
2020-05-20
Paul Bauer
Fix c
o
mpile
e
r
r
ors
commit
|
commitdiff
|
tree
2020-05-20
M
.
Eri
c
Irrgang
M
a
k
e sure i
m
ages have /usr/bin
/
python
commit
|
commitdiff
|
tree
2020-05-19
Berk He
s
s
Ref
a
cto
r
print
_
mis
s
ing_in
t
erac
t
ion
s
(
)
commit
|
commitdiff
|
tree
2020-05-19
P
aul Bau
e
r
Re
m
ove unnece
s
sar
y
i
n
cl
u
des of arrayref
.
h
commit
|
commitdiff
|
tree
2020-05-11
Ar
t
em
Zhmurov
R
e
move
the d
u
plicati
n
g
no
t
e from the
release notes
commit
|
commitdiff
|
tree
2020-04-29
Artem Zhm
u
rov
Fix
the
n
umber o
f
s
t
eps check w
h
en che
c
kpoint
i
s l
o
aded
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraham
Fixed several c
l
ang-t
i
dy issues
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmu
r
ov
N
e
w
cool quote
commit
|
commitdiff
|
tree
2020-04-01
Ma
r
k Abraha
m
Fix minor bug w
i
th
tools
t
ime-unit conversi
o
ns
commit
|
commitdiff
|
tree
2020-03-25
Art
e
m
Z
hmu
r
ov
Make use of the
Devi
c
eStreamManager
commit
|
commitdiff
|
tree
2020-03-20
A
r
tem Zh
m
u
r
ov
Add
OpenCL error repo
r
tin
g
to GPU region timer
commit
|
commitdiff
|
tree
2020-03-19
Szi
l
á
r
d Páll
Fix DLB
i
ni
t
ia
l
state repo
r
ting
commit
|
commitdiff
|
tree
2020-03-18
Mark Abraham
Fi
x
unused varia
b
le in PME OpenCL kerne
l
commit
|
commitdiff
|
tree
2020-03-18
Art
e
m Z
h
murov
Make some
doxyg
e
n errors more
c
lear
commit
|
commitdiff
|
tree
2020-03-13
M
ark Abraham
Require padded a
t
om da
t
a for PME GPU
commit
|
commitdiff
|
tree
2020-03-11
S
zilárd Pá
l
l
Reorgan
i
ze dipole calculation in do_f
o
rce
commit
|
commitdiff
|
tree
2020-03-11
Art
e
m Zhmurov
Fix the p
o
st-
s
ubmi
t
failures
commit
|
commitdiff
|
tree
2020-03-11
Christian Blau
Amend optio
n
al
d
ocumentation
commit
|
commitdiff
|
tree
2020-03-09
Mar
k
Abraha
m
Conso
l
idate PME GPU splin
e
infrastructure
commit
|
commitdiff
|
tree
2020-03-07
Paul
B
auer
A
d
d clang-tidy script
commit
|
commitdiff
|
tree
2020-03-05
Berk Hess
Add Intera
c
tionDefinitions
commit
|
commitdiff
|
tree
2020-03-04
Magnus Lundborg
Separa
t
e AWH parameter reading an
d
c
h
e
c
king
commit
|
commitdiff
|
tree
2020-03-03
Artem Zhmu
r
ov
Mov
e
the PmeP
P
CommGpu ini
t
ialization f
r
om fo
r
cer
e
c
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Paul Baue
r
Add
C
uda bui
l
d
t
o g
i
tlab
C
I
commit
|
commitdiff
|
tree
2020-02-25
Artem Zhmuro
v
F
ix
the RVec to f
l
o
at3 conversion
te
s
t
commit
|
commitdiff
|
tree
2020-02-22
D
a
vid van de
r
Spoe
l
Fix
e
d
bug
in gmx disre due to inco
n
si
s
tency in
i
np
u
t
.
commit
|
commitdiff
|
tree
2020-02-22
Artem
Zhmurov
Add
m
issing heade
r
a
nd disable fa
i
ling te
s
t
commit
|
commitdiff
|
tree
2020-02-20
Art
e
m Zhmu
r
ov
Do not
c
all PME G
P
U builder in C
P
U code paths
commit
|
commitdiff
|
tree
2020-02-20
Ar
t
em
Z
hmurov
U
se GR
O
M
A
CS wra
p
pers
f
or EXPECT_
T
HROW/
N
O_THR
O
W in PM
E
.
.
.
commit
|
commitdiff
|
tree
2020-02-17
Szilárd Páll
Add simu
l
a
t
ion
w
orkload flag for dipole computation
commit
|
commitdiff
|
tree
2020-02-15
S
z
ilárd P
á
l
l
Fix gpuu
d
pat
e
and g
p
ucomm
matrix docs
commit
|
commitdiff
|
tree
2020-02-15
Be
r
k Hess
R
emove 1 p
u
lse DD
r
eq
u
est
commit
|
commitdiff
|
tree
2020-02-15
Alan Gray
Mu
l
tiple pu
l
ses for GPU Halo Exc
h
ange
commit
|
commitdiff
|
tree
2020-02-11
A
rtem Zhm
u
ro
v
Clean up trivial functio
n
and duplicating
m
a
croses
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Artem Zhmurov
F
ix the n
i
ghtly fa
i
l
ure
commit
|
commitdiff
|
tree
2020-02-08
Ar
t
em Zhmurov
Temporary disable RVec->
f
loat3
c
o
nver
s
i
on test to fi
x
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
Artem Zhmurov
Move Devi
c
eInfo
into GPU traits
commit
|
commitdiff
|
tree
2020-02-05
Ar
t
em Zhmurov
Make OpenCL DeviceVendor into enum clas
s
and move to
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
Artem
Z
hmurov
M
ove non-b
o
nded initialization out of t
h
e forcerec
commit
|
commitdiff
|
tree
2020-02-05
Pascal
Merz
T
e
s
t PaddedVector to Array
R
ef conversi
o
n
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmurov
Fix
typo
in and remove a couple
of duplicat
e
s from
.
.
.
commit
|
commitdiff
|
tree
2020-02-01
Artem Z
h
mu
r
ov
Couple cool q
u
o
t
e
s
commit
|
commitdiff
|
tree
2020-02-01
Art
e
m
Z
h
murov
Merge "Merge branch origin/r
e
lease-2020
in
t
o master"
commit
|
commitdiff
|
tree
2020-01-29
Arte
m
Zhmurov
Reorganiz
e
GPU
stuff i
n
i
t
i
alizatio
n
in PME-only r
a
nks
commit
|
commitdiff
|
tree
2020-01-29
Arte
m
Zhmur
o
v
Rename UpdateConstraintsCuda to UpdateConstraintsGpu
commit
|
commitdiff
|
tree
2020-01-24
P
a
ul
B
auer
A
d
d co
o
l
quotes
commit
|
commitdiff
|
tree
2020-01-24
Szi
l
árd Páll
F
ix deadlock in PP-PME balancing startup delay
commit
|
commitdiff
|
tree
2020-01-22
Berk H
e
ss
Clarify COMM/pos
r
es grompp note
commit
|
commitdiff
|
tree
2020-01-19
Sz
i
lá
r
d Páll
Template X b
u
ff
e
r ops on setFiller
C
oo
r
d
s
commit
|
commitdiff
|
tree
2020-01-09
Arte
m
Zhm
u
rov
C
hang
e
signature of the
setPbc(
.
.
.
) meth
o
d in u
p
d
ate
.
.
.
commit
|
commitdiff
|
tree
2020-01-09
Art
e
m
Zhm
u
rov
Make PBC type enu
m
eration into PbcType enum clas
s
commit
|
commitdiff
|
tree
2020-01-09
Alan
G
r
a
y
Fix memor
y
addre
s
s bug in GPU PME
coordina
t
e address
.
.
.
commit
|
commitdiff
|
tree
2019-12-30
Mark Abr
a
ha
m
Remove use of
tup
l
e in LINC
S
code fo
r
G
PU
i
mpleme
n
tation
commit
|
commitdiff
|
tree
2019-12-20
P
aul
B
auer
F
ix w
r
ong
h
e
ader in r
e
lease n
o
te
s
commit
|
commitdiff
|
tree
2019-12-18
Alan
G
ray
F
ix con
d
iti
o
nal on ass
e
rtion f
o
r comb
i
ning GPU Update
.
.
.
commit
|
commitdiff
|
tree
2019-12-17
Berk Hess
Add note for COM
r
emoval
w
it
h
position res
t
r
a
ints
commit
|
commitdiff
|
tree
2019-12-17
A
rte
m
Z
h
m
urov
C
l
ean-
u
p buffer-
o
ps CUDA
k
ernels
commit
|
commitdiff
|
tree
2019-12-17
Szilá
r
d Pá
l
l
C
o
mment the u
s
e o
f
waitCoordinatesCopiedToDevic
e
commit
|
commitdiff
|
tree
2019-12-17
Pa
u
l Bau
e
r
Se
t
co
r
r
ect dependency for doc build on gmxa
p
i
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
F
ix
co
m
piler
w
arning abo
u
t
extra ;
commit
|
commitdiff
|
tree
2019-12-17
S
z
i
lárd
P
áll
Add wa
l
l
cycle counting
to StatePr
o
pagatorDataGpu
commit
|
commitdiff
|
tree
next