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Template bonded interactions on kernel flavor
2019-08-15
Berk Hess
Template
b
on
d
ed in
t
eractions on ke
r
nel fla
v
or
commit
|
commitdiff
|
tree
2019-08-09
Berk Hes
s
Move bonded
f
unc
t
ion t
a
b
l
e into bonded
.
cpp
commit
|
commitdiff
|
tree
2019-08-09
Ber
k
Hess
S
I
M
D
acceleration for
F
_
FOURDI
H
S and F_
P
IDIHS
commit
|
commitdiff
|
tree
2019-08-06
Berk Hess
A
dd ForceWithShiftForces
class
commit
|
commitdiff
|
tree
2019-08-06
Berk Hess
Fix latex form
u
la in
reference manual
commit
|
commitdiff
|
tree
2019-08-05
Berk Hess
Make box const in do_force()
commit
|
commitdiff
|
tree
2019-08-05
Berk H
e
ss
Ch
a
n
g
e
F
orc
e
Outputs to a c
l
ass
commit
|
commitdiff
|
tree
2019-08-03
Berk
H
e
s
s
R
em
o
ve semi
c
olon from
G
P
U
T
E
R
M
m
acros
commit
|
commitdiff
|
tree
2019-08-01
Berk Hess
Remove a poin
t
er in t_f
o
rcerec
commit
|
commitdiff
|
tree
2019-08-01
Berk
Hess
Fix nbnxm
G
PU mem
o
ry res
e
rvation issue
commit
|
commitdiff
|
tree
2019-07-31
Ber
k
Hess
Remove unu
s
ed
C
GLO_INITIALIZ
A
T
ION
commit
|
commitdiff
|
tree
2019-07-31
Berk H
e
s
s
Remove vcm remov
a
l from comp
u
t
e
_globals(
)
commit
|
commitdiff
|
tree
2019-07-31
B
e
r
k
Hess
Add gr
o
m
p
p
w
arn
i
ng
w
ith use of
G
ROMOS FF
commit
|
commitdiff
|
tree
2019-07-31
Berk He
s
s
Remov
e
need for GRO
M
OS FF in te
s
t
commit
|
commitdiff
|
tree
2019-07-30
Berk Hess
Use invs
q
rt
a
nd
c
br
t
in free
e
nergy kerne
l
commit
|
commitdiff
|
tree
2019-07-29
Berk Hess
Re
m
ove
LJ Ewald correction tables
commit
|
commitdiff
|
tree
2019-07-29
Berk H
e
ss
Add i
n
itializati
o
n
t
o
t
_
n
rn
b
commit
|
commitdiff
|
tree
2019-07-29
Be
r
k Hess
Fix segmentation faul
t
with
cosine pulling
commit
|
commitdiff
|
tree
2019-07-28
Berk Hess
R
e
moved g
e
neralized reaction-f
i
eld
commit
|
commitdiff
|
tree
2019-07-28
Berk
Hess
C
o
nvert Ewald correction tables to C++
commit
|
commitdiff
|
tree
2019-07-26
B
e
r
k Hess
Add de
f
ault initializ
a
tion to interaction_co
n
st_t
commit
|
commitdiff
|
tree
2019-07-26
Berk Hess
Remove sh_invrc6
f
rom interactio
n
_const_t
commit
|
commitdiff
|
tree
2019-07-25
B
e
rk H
e
ss
Split canDetectGpu
s
()
commit
|
commitdiff
|
tree
2019-07-08
Berk
H
e
s
s
Store nbnxm gridSet data in GridSe
t
Data
commit
|
commitdiff
|
tree
2019-07-05
Berk Hess
Change
affini
t
y enum t
o
enum
class
commit
|
commitdiff
|
tree
2019-07-02
Berk
Hess
Re
f
a
ctor thread affi
n
i
t
y
c
h
ecking
commit
|
commitdiff
|
tree
2019-07-02
Berk
H
ess
Re-ena
b
le affinity diagonostics wi
t
h MPI
commit
|
commitdiff
|
tree
2019-07-01
Be
r
k
Hess
Fix
MPI
d
ea
d
lock
i
n affinity
s
etting
commit
|
commitdiff
|
tree
2019-07-01
Berk
H
es
s
T
e
mplate free-energy kernel on differing
coul/vdw soft
.
.
.
commit
|
commitdiff
|
tree
2019-06-26
Berk Hess
R
e
move tabulation fr
o
m
free-energy kernel
commit
|
commitdiff
|
tree
2019-06-20
B
e
r
k H
e
ss
Remov
e
unnecessary #if GM
X
_MPI in pm
e
co
d
e
commit
|
commitdiff
|
tree
2019-06-20
B
e
rk H
e
s
s
Template
f
ree-energy kerne
l
on so
f
t
-
cor
e
commit
|
commitdiff
|
tree
2019-06-19
Berk H
e
ss
Refac
t
o
r
PME atom handling
commit
|
commitdiff
|
tree
2019-06-19
Berk Hess
Removed u
n
used code
p
a
ths
in the N
B
FE
kerne
l
commit
|
commitdiff
|
tree
2019-06-18
B
erk Hess
Make f
o
rcerec const in disp
a
tchNonbonde
d
K
ernel
(
)
commit
|
commitdiff
|
tree
2019-06-17
Berk H
e
s
s
Simplify GPU nbnxm x c
o
nv
e
rsi
o
n
commit
|
commitdiff
|
tree
2019-06-17
Ber
k
Hess
Remove unus
e
d
nbnxm include files
commit
|
commitdiff
|
tree
2019-06-11
Berk He
s
s
Allo
w
AWH
g
eomet
r
y
'direction' t
o
be
perio
d
ic
commit
|
commitdiff
|
tree
2019-06-10
Berk
H
ess
Fix gmx w
h
am with angle geometries
commit
|
commitdiff
|
tree
2019-06-05
Berk Hess
Fix reference SIMD m
e
m
ory ali
g
nment
commit
|
commitdiff
|
tree
2019-05-29
B
erk
Hess
F
i
x missing intermolecular interactions
w
ith
D
D
commit
|
commitdiff
|
tree
2019-05-27
Berk Hess
Work around gcc
7
avx
5
12 b
u
g
commit
|
commitdiff
|
tree
2019-05-23
Berk Hess
F
i
x
SHAKE
d
H
/dlambda
c
ontributio
n
s
commit
|
commitdiff
|
tree
2019-05-14
Berk Hess
Make al
l
do_f
o
r
ce_lowlevel()
input
cons
t
commit
|
commitdiff
|
tree
2019-05-14
Berk Hess
Correct u
s
er gu
i
de postion restr
a
int
v
irial
commit
|
commitdiff
|
tree
2019-05-04
Berk He
s
s
Remove PME exclusion c
o
rrection
commit
|
commitdiff
|
tree
2019-05-03
Berk Hess
Remo
v
e
d
n
on
-
e
x
istent AWH mdp
o
pt
i
o
n
commit
|
commitdiff
|
tree
2019-05-03
Berk Hes
s
Convert manage
_
threading_t and
g
mx_en
e
rdata_t to C++
commit
|
commitdiff
|
tree
2019-05-02
B
e
rk Hes
s
C
hange
nbnxm FE
P
pointer to unique_ptr
commit
|
commitdiff
|
tree
2019-04-30
Berk Hess
Add con/destructor
f
or t_f
o
rcetable
commit
|
commitdiff
|
tree
2019-04-30
Berk
H
ess
C
onvert DispersionCor
r
ection t
o
a
c
lass
commit
|
commitdiff
|
tree
2019-04-18
B
er
k
Hess
Remove nbnxm k
e
rnel t
y
pe from pairlist generation
commit
|
commitdiff
|
tree
2019-04-18
Berk Hess
R
e
mov
e
charge groups from domdec and localtop
commit
|
commitdiff
|
tree
2019-04-18
Berk Hes
s
F
i
x pdb-related issues
commit
|
commitdiff
|
tree
2019-04-17
Berk Hess
Remove grou
p
scheme
search
c
ode
commit
|
commitdiff
|
tree
2019-04-17
Berk Hess
Simplify
vsite PBC handling
commit
|
commitdiff
|
tree
2019-04-17
B
erk
Hess
Re
d
uce nbnxm
C
PU ker
n
el
a
rguments
commit
|
commitdiff
|
tree
2019-04-17
Be
r
k He
s
s
Simplify nbnx
m
shift
f
orce ha
n
dl
i
ng
commit
|
commitdiff
|
tree
2019-04-16
Be
r
k
Hess
Si
m
plify nbnxm buffer
c
learing
commit
|
commitdiff
|
tree
2019-04-16
Berk
Hess
Remove RF_excl_cor
r
ection()
commit
|
commitdiff
|
tree
2019-04-16
Berk Hess
Make mdrun -nsteps wo
r
k ag
a
in
.
commit
|
commitdiff
|
tree
2019-04-15
Berk
Hess
Update 2019 release notes f
o
r is
s
ue 2845
commit
|
commitdiff
|
tree
2019-04-15
Berk Hess
Fix pdb-related is
s
ues
commit
|
commitdiff
|
tree
2019-04-15
Berk Hess
Disal
l
ow
pull geometry direction-periodic wi
t
h
AWH
commit
|
commitdiff
|
tree
2019-03-28
Berk Hess
Simplify
nbnxm final f
o
r
ce
r
educti
o
n
commit
|
commitdiff
|
tree
2019-03-28
Berk He
s
s
M
o
ve ea
r
ly retur
n
for
n
bnx
m
force reduction
commit
|
commitdiff
|
tree
2019-03-28
Be
r
k Hess
Move PairlistSet
declaration
commit
|
commitdiff
|
tree
2019-03-28
Berk Hess
Move
nb
n
xm domainSetup to GridSet
commit
|
commitdiff
|
tree
2019-03-28
Berk H
e
s
s
Ext
r
act nbn
x
m Pairli
s
tSe
t
s
commit
|
commitdiff
|
tree
2019-03-27
B
e
r
k Hess
Fix nbnxm OpenCL with cl
u
ster
size
4
commit
|
commitdiff
|
tree
2019-03-25
B
e
rk
H
e
ss
C
o
nvert nbnxn_pair
l
ist_set_t
t
o class PairlistSet
commit
|
commitdiff
|
tree
2019-03-20
Ber
k
Hess
M
o
ve around
Pa
i
r
S
e
a
rch code
commit
|
commitdiff
|
tree
2019-03-19
Berk Hess
Reduc
e
dependencies of nbnxn_atomdat
a
_t
commit
|
commitdiff
|
tree
2019-03-15
B
e
r
k
H
ess
C
hange n
b
nxn_sea
r
ch to
clas
s
PairSe
a
rc
h
commit
|
commitdiff
|
tree
2019-03-15
Berk He
s
s
Extract Dom
a
in
S
e
tup from nbnxn
_
search
commit
|
commitdiff
|
tree
2019-03-14
Ber
k
Hess
Chang
e
nbnxm macros to constexpr
commit
|
commitdiff
|
tree
2019-03-14
B
e
rk
H
ess
Move functions to gridset
.
cpp
commit
|
commitdiff
|
tree
2019-03-14
Berk
Hess
Add nbnxm Grid
S
et class
commit
|
commitdiff
|
tree
2019-03-14
Berk Hess
Fix compilation is
s
ue
commit
|
commitdiff
|
tree
2019-03-12
B
erk Hess
Mo
v
e
nbnxm atom macros to atomdat
a
.
h
commit
|
commitdiff
|
tree
2019-03-11
Berk
Hess
Add
grompp
w
arn
i
ng with us
e
o
f GR
O
MOS FF
commit
|
commitdiff
|
tree
2019-03-08
Berk Hes
s
C
l
ean up calc_ver
l
et_buffer
_
size()
commit
|
commitdiff
|
tree
2019-03-06
Be
r
k
Hess
C
lean up nbnxm boun
d
ing bo
x
functions
commit
|
commitdiff
|
tree
2019-03-06
Berk Hess
Clean
u
p n
b
nxm bo
u
ndin
g
b
o
xes
commit
|
commitdiff
|
tree
2019-03-06
Berk Hess
Conv
e
rt nbnxm boun
d
in
g
box
t
o a
s
t
r
uct
commit
|
commitdiff
|
tree
2019-03-05
Berk
Hess
F
ix post-subm
i
t war
n
ing
s
commit
|
commitdiff
|
tree
2019-03-05
Berk Hess
Move nbnxm atom
d
ata ty
p
es to
atomdata
.
h
commit
|
commitdiff
|
tree
2019-03-05
Berk
H
e
ss
Tur
n
nbnxn_
g
rid_t into a
c
lass
commit
|
commitdiff
|
tree
2019-02-28
Ber
k
Hess
Use uni
q
ue_ptr in nonbo
n
ded_verlet_t
commit
|
commitdiff
|
tree
2019-02-27
Ber
k
Hess
Use new/dele
t
e for t_forcerec
commit
|
commitdiff
|
tree
2019-02-27
B
e
rk
Hess
Clean up disper
s
i
oncorrection
.
c
p
p
commit
|
commitdiff
|
tree
2019-02-27
Berk Hess
F
ix 4 c
o
mpilers warni
n
gs
commit
|
commitdiff
|
tree
2019-02-27
Be
r
k Hess
Collect dispersion
correcti
o
n code
commit
|
commitdiff
|
tree
2019-02-26
Berk H
e
ss
Corre
c
t grompp index file error message
commit
|
commitdiff
|
tree
2019-02-26
Berk
H
e
s
s
Clean up
m
t
op pbc functions
commit
|
commitdiff
|
tree
2019-02-23
B
erk
H
ess
Mov
e
all nbnxm pruning details into
m
odule
commit
|
commitdiff
|
tree
2019-02-23
Berk He
s
s
Hide
i
nterna
l
s
of
nbnxm pa
r
list
commit
|
commitdiff
|
tree
2019-02-22
Be
r
k Hess
Formalize dynam
i
c pruning
w
i
t
h
GP
U
emulatio
n
commit
|
commitdiff
|
tree
2019-02-21
B
erk H
e
ss
Move f
r
ee-energy kernel d
i
spat
c
h
i
n
to nbnxm mod
u
l
e
commit
|
commitdiff
|
tree
2019-02-21
Berk Hess
M
i
nor nbnxm cleanup
commit
|
commitdiff
|
tree
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