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Fix MPI deadlock in affinity setting
2019-07-01
B
e
rk
Hess
Fix MPI deadlock in
a
f
finity s
e
tting
commit
|
commitdiff
|
tree
2019-07-01
Berk Hess
Templa
t
e free-e
n
ergy kern
e
l on differ
i
ng coul/vdw
sof
t
.
.
.
commit
|
commitdiff
|
tree
2019-06-26
Berk
Hess
Remove
tabula
t
i
o
n from free-energy ke
r
nel
commit
|
commitdiff
|
tree
2019-06-20
Berk Hess
Remove unnecessar
y
#if GM
X
_MPI in pm
e
code
commit
|
commitdiff
|
tree
2019-06-20
B
e
rk
H
ess
Template free-energ
y
kernel on soft-core
commit
|
commitdiff
|
tree
2019-06-19
Berk Hes
s
Refactor
P
ME atom
hand
l
ing
commit
|
commitdiff
|
tree
2019-06-19
Be
r
k Hess
Remove
d
u
n
use
d
code paths in th
e
NB FE kernel
commit
|
commitdiff
|
tree
2019-06-18
Berk Hess
Make for
c
erec
c
o
n
st in disp
a
tchNon
b
o
ndedKernel()
commit
|
commitdiff
|
tree
2019-06-17
Berk
H
e
ss
Sim
p
l
ify GPU nbnxm x
c
onversion
commit
|
commitdiff
|
tree
2019-06-17
Berk
H
ess
Remove unused
nbnxm in
c
lud
e
files
commit
|
commitdiff
|
tree
2019-05-14
Ber
k
He
s
s
Make all do_f
o
rce_lowle
v
el() inp
u
t const
commit
|
commitdiff
|
tree
2019-05-04
Be
r
k Hess
R
e
move PM
E
excl
u
sion
correc
t
i
o
n
commit
|
commitdiff
|
tree
2019-05-03
B
e
r
k Hess
Convert m
a
nage
_
threading_t an
d
gmx_e
n
erdata_t to C++
commit
|
commitdiff
|
tree
2019-05-02
B
erk Hess
Chan
g
e nbnxm
F
EP pointer to
un
i
que_ptr
commit
|
commitdiff
|
tree
2019-04-30
Berk
Hess
Add con/destruct
o
r for t_forcetab
l
e
commit
|
commitdiff
|
tree
2019-04-30
Berk Hess
Convert DispersionCorrection to a class
commit
|
commitdiff
|
tree
2019-04-18
Berk Hess
R
e
move nbnxm kernel type from
pai
r
list gen
e
r
ation
commit
|
commitdiff
|
tree
2019-04-18
B
erk H
e
ss
Remove
c
har
g
e groups fro
m
dom
d
ec and loc
a
lt
o
p
commit
|
commitdiff
|
tree
2019-04-18
Berk
H
ess
Fix pdb-
r
elated issue
s
commit
|
commitdiff
|
tree
2019-04-17
Berk He
s
s
Rem
o
ve group scheme sea
r
ch c
o
de
commit
|
commitdiff
|
tree
2019-04-17
Berk Hess
Simplify vsite PBC handling
commit
|
commitdiff
|
tree
2019-04-17
B
e
rk H
e
s
s
R
e
d
u
ce nbnxm CPU k
e
rnel argumen
t
s
commit
|
commitdiff
|
tree
2019-04-17
B
erk
H
e
ss
S
implify
n
bnxm shift
force handling
commit
|
commitdiff
|
tree
2019-04-16
B
erk
H
ess
Simp
l
if
y
nbnxm b
u
f
fer cl
e
aring
commit
|
commitdiff
|
tree
2019-04-16
Berk
Hess
Remove RF_excl_corr
e
ction()
commit
|
commitdiff
|
tree
2019-03-28
Berk Hess
Simplify
n
b
n
xm final
fo
r
c
e
redu
c
tion
commit
|
commitdiff
|
tree
2019-03-28
Berk Hess
Move early retu
r
n for nb
n
x
m for
c
e reduction
commit
|
commitdiff
|
tree
2019-03-28
Be
r
k Hess
Move PairlistSet declaration
commit
|
commitdiff
|
tree
2019-03-28
Berk Hess
Move nbnx
m
domainSet
u
p t
o
GridSet
commit
|
commitdiff
|
tree
2019-03-28
Berk
H
ess
Extract nbnx
m
P
airlistSets
commit
|
commitdiff
|
tree
2019-03-27
Berk Hess
Fix nb
n
xm Op
e
nCL
w
ith cluster size 4
commit
|
commitdiff
|
tree
2019-03-25
Ber
k
Hess
Con
v
ert nbnxn_pairlist_set_t to cla
s
s PairlistSet
commit
|
commitdiff
|
tree
2019-03-20
Be
r
k Hes
s
Move around PairSearch cod
e
commit
|
commitdiff
|
tree
2019-03-19
B
e
rk Hess
Red
u
c
e
d
ependencies of nbnxn_atom
d
ata_t
commit
|
commitdiff
|
tree
2019-03-15
Ber
k
Hess
Ch
a
nge nbnxn_search t
o
cla
s
s
PairSea
r
c
h
commit
|
commitdiff
|
tree
2019-03-15
Berk Hess
Extrac
t
DomainSetup
f
r
o
m nbnxn_s
e
arch
commit
|
commitdiff
|
tree
2019-03-14
Berk Hess
Ch
a
n
g
e
nbnxm macros to c
o
nste
x
pr
commit
|
commitdiff
|
tree
2019-03-14
Berk Hess
Move functions to
g
ridset
.
c
p
p
commit
|
commitdiff
|
tree
2019-03-14
B
e
r
k Hes
s
Add nbnxm Grid
S
et class
commit
|
commitdiff
|
tree
2019-03-14
Berk Hess
F
ix compilatio
n
iss
u
e
commit
|
commitdiff
|
tree
2019-03-12
Berk He
s
s
Move
n
b
n
xm ato
m
macros to at
o
mdata
.
h
commit
|
commitdiff
|
tree
2019-03-08
Ber
k
Hes
s
Clean up calc
_
verlet_buffer_s
i
z
e
()
commit
|
commitdiff
|
tree
2019-03-06
Berk Hess
Clean up nbnxm bou
n
ding box fu
n
ctions
commit
|
commitdiff
|
tree
2019-03-06
Be
r
k Hess
Clean up
nbnxm b
o
unding boxes
commit
|
commitdiff
|
tree
2019-03-06
Berk Hess
Convert n
b
nx
m
bounding box to
a
struct
commit
|
commitdiff
|
tree
2019-03-05
Berk Hess
Fix post-submit warnings
commit
|
commitdiff
|
tree
2019-03-05
B
e
r
k Hess
M
ove nbnxm atomdat
a
types to atomdata
.
h
commit
|
commitdiff
|
tree
2019-03-05
Berk He
s
s
Turn nbnxn_grid
_
t into a class
commit
|
commitdiff
|
tree
2019-02-28
Berk Hes
s
Use unique_ptr in n
o
nbonde
d
_verlet_t
commit
|
commitdiff
|
tree
2019-02-27
Berk Hess
U
se new/delete
f
o
r t_forc
e
rec
commit
|
commitdiff
|
tree
2019-02-27
B
e
rk Hess
Clean up
dispersioncorrection
.
cpp
commit
|
commitdiff
|
tree
2019-02-27
B
erk Hess
Fix 4 compilers warnin
g
s
commit
|
commitdiff
|
tree
2019-02-27
Berk
H
ess
C
o
llect dispe
r
sion correction
code
commit
|
commitdiff
|
tree
2019-02-26
Berk Hess
C
o
rrect grompp index file
error messag
e
commit
|
commitdiff
|
tree
2019-02-26
Berk Hess
Clea
n
up mtop
pbc functions
commit
|
commitdiff
|
tree
2019-02-23
Berk
Hess
Move all nbn
x
m pruning details i
n
to module
commit
|
commitdiff
|
tree
2019-02-23
Ber
k
Hess
Hide internals of
nb
n
xm parli
s
t
commit
|
commitdiff
|
tree
2019-02-22
Ber
k
Hess
Formalize dynam
i
c prunin
g
with GPU emu
l
at
i
on
commit
|
commitdiff
|
tree
2019-02-21
Berk Hes
s
Move free-energy kernel d
i
spatch
i
nto nbnxm module
commit
|
commitdiff
|
tree
2019-02-21
Ber
k
Hess
Minor
nbnxm cl
e
a
n
up
commit
|
commitdiff
|
tree
2019-02-21
Be
r
k Hess
Clean
u
p nbnxm enums
commit
|
commitdiff
|
tree
2019-02-21
Berk Hess
S
i
mplify make_pai
r
list() call s
i
g
nature
commit
|
commitdiff
|
tree
2019-02-20
Berk
H
ess
Add have
P
P
DomainD
e
c
omp
o
sition()
commit
|
commitdiff
|
tree
2019-02-20
Berk Hess
Refactor
D
LB region handling
commit
|
commitdiff
|
tree
2019-02-17
B
er
k
H
e
ss
Use enum cla
s
s
for nbnxm
locality
commit
|
commitdiff
|
tree
2019-02-17
Berk Hess
E
x
tract nbnxm grid
.
h an
d
pa
i
r
lis
t
w
ork
.
h
commit
|
commitdiff
|
tree
2019-02-17
Berk
Hess
Fix compile
r
w
arnings
commit
|
commitdiff
|
tree
2019-02-17
Berk Hess
M
o
ve nbnxm deta
i
ls fr
o
m
s
i
m_util
.
cpp to
m
odule
commit
|
commitdiff
|
tree
2019-02-16
B
erk Hess
Move
nbnxn files to
n
bnxm directory
commit
|
commitdiff
|
tree
2019-02-15
Berk
H
ess
F
i
x
mass
Delta H double count
i
ng
commit
|
commitdiff
|
tree
2019-02-09
Berk Hess
Disa
l
low
r
er
u
n
with pe
r
turbed masses
o
r constraints
commit
|
commitdiff
|
tree
2019-02-06
Berk
He
s
s
Fix segfa
u
l
t
with
EM, DD
and grou
p
scheme
commit
|
commitdiff
|
tree
2019-02-01
Berk
H
ess
Fix incorrect LJ r
e
pulsion
force
s
witching on GPUs
commit
|
commitdiff
|
tree
2019-01-25
Berk H
e
ss
Fi
x
LINCS bug from recent co
m
mit 21
1
039fc
commit
|
commitdiff
|
tree
2019-01-23
B
e
rk He
s
s
Fix
e
rror w
i
th 2
D
/3D DLB
commit
|
commitdiff
|
tree
2019-01-22
B
e
rk Hess
Add uti
l
ity method to NbnxnPair
l
istGpu
commit
|
commitdiff
|
tree
2019-01-22
Berk Hess
Remove now usused
G
PU
a
lloc/free func
t
ions
commit
|
commitdiff
|
tree
2019-01-22
Berk Hess
Conve
r
t NbnxnPai
r
listGpu to
C++
commit
|
commitdiff
|
tree
2019-01-21
Berk
H
ess
Convert nb
n
xn_atomda
t
a_t
t
o C++
commit
|
commitdiff
|
tree
2019-01-16
Berk
Hess
Rename HostVector to Pad
d
ed
H
ostVect
o
r
commit
|
commitdiff
|
tree
2019-01-10
B
erk
Hess
Spli
t
n
b
n
x
n_atomdata_init(
)
commit
|
commitdiff
|
tree
2019-01-10
Berk Hess
C
h
ange g
r
i
d p
o
inters i
n
nbnxn search to references
commit
|
commitdiff
|
tree
2019-01-10
Be
r
k H
e
ss
S
p
lit nb
n
xn_list
_
w
ork_t a
n
d chang
e
to
C
++
commit
|
commitdiff
|
tree
2019-01-10
Berk Hess
U
s
e
std::v
e
ctor i
n
N
b
n
xnPa
i
r
listCpu
commit
|
commitdiff
|
tree
2019-01-09
Berk Hess
Fix g
c
c-8
r
elease
warnings in tng_io
commit
|
commitdiff
|
tree
2019-01-09
Berk Hess
A
d
de
d
DefaultInitializationAlloca
t
or
commit
|
commitdiff
|
tree
2019-01-04
Be
r
k
H
ess
Split nbnxn
p
ai
r
l
ist
types for
C
P
U
an
d
GPU
commit
|
commitdiff
|
tree
2019-01-04
Be
r
k Hess
Repl
a
ce NBNXN_CPU_CLUSTER_
I
_SIZE by
c
_nbnxnCpuIClusterSize
commit
|
commitdiff
|
tree
2019-01-03
Be
r
k Hess
Fix segmentati
o
n faul
t
in DD code
commit
|
commitdiff
|
tree
2018-12-27
Berk Hess
Use Atom
P
air for LI
N
CS in
d
e
xing
commit
|
commitdiff
|
tree
2018-12-27
Ber
k
Hess
Use array
r
ef
i
n LINCS
commit
|
commitdiff
|
tree
2018-12-21
Berk Hess
Imp
r
o
v
e nbnxn cjFromCi() func
t
ion
commit
|
commitdiff
|
tree
2018-12-18
Berk Hess
Use
std::vector in LINCS
commit
|
commitdiff
|
tree
2018-12-14
Berk Hes
s
Fix LIN
C
S trian
g
l
e
constr
a
ining w
i
t
h
O
penMP
commit
|
commitdiff
|
tree
2018-12-14
Berk Hess
Fixed nullptr derefe
n
ce
i
n LINCS error
commit
|
commitdiff
|
tree
2018-12-14
B
e
r
k Hess
F
ix L
I
NCS triangle
con
s
training with
O
penMP
commit
|
commitdiff
|
tree
2018-12-12
Berk
H
e
s
s
Temporary
f
i
x for OpenCL
PM
E
ga
t
her
commit
|
commitdiff
|
tree
2018-12-11
Berk Hess
Fix update gr
o
ups with 2D/3D
DLB
commit
|
commitdiff
|
tree
2018-12-11
Berk Hess
M
a
ke large P
M
E grids work
o
n
G
PU
commit
|
commitdiff
|
tree
2018-12-11
Berk Hess
D
o
cument m
d
run mdp op
t
i
on
modi
f
ication
commit
|
commitdiff
|
tree
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