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Simplify handling of DD bonded distances
2019-09-04
Berk Hess
S
implify
h
a
n
dling
o
f DD bonded distances
commit
|
commitdiff
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tree
2019-09-04
Berk Hess
M
ove constr
a
int and bonded filtering in
f
o
i
n
t
o
D
DSyst
e
m
I
nfo
commit
|
commitdiff
|
tree
2019-09-03
B
erk
He
s
s
E
xtract DDSystemIn
f
o
f
rom gmx_domde
c
_
c
o
mm_t
commit
|
commitdiff
|
tree
2019-09-03
Berk Hess
Unify manual and a
u
to DD grid
choices
commit
|
commitdiff
|
tree
2019-08-20
Mark
A
b
r
a
ha
m
Red
u
c
e
cosin
e
a
c
celerat
i
on qu
a
ntity properly
commit
|
commitdiff
|
tree
2019-08-20
Berk Hess
Fix missi
n
g
bonded
fo
r
ces wit
h
CUDA
G
P
Us
and DD
commit
|
commitdiff
|
tree
2019-08-05
B
e
r
k Hess
Change F
o
r
ceOut
p
u
t
s to a
c
lass
commit
|
commitdiff
|
tree
2019-08-01
Pau
l
Bauer
Merge release-2019 i
n
to
m
aster
commit
|
commitdiff
|
tree
2019-07-31
Berk Hess
R
emove unused
CGLO_INITIALIZA
T
I
ON
commit
|
commitdiff
|
tree
2019-07-31
Berk Hess
Rem
o
ve vcm removal fro
m
compu
t
e
_globals(
)
commit
|
commitdiff
|
tree
2019-07-30
Berk Hess
Use in
v
sqrt and
c
b
rt in
free energy kernel
commit
|
commitdiff
|
tree
2019-07-29
Ber
k
Hess
F
ix segmentation
f
ault w
i
t
h
co
s
i
n
e p
u
lling
commit
|
commitdiff
|
tree
2019-07-28
Ber
k
Hess
Remov
e
d g
e
neralized re
a
ction-
f
ield
commit
|
commitdiff
|
tree
2019-07-22
Szilárd
P
áll
Con
d
ition
a
lly pin
GPU-relat
e
d grid da
t
a
commit
|
commitdiff
|
tree
2019-07-05
B
erk Hess
Change affin
i
t
y
e
num to
e
num class
commit
|
commitdiff
|
tree
2019-07-02
Berk Hess
R
e
fac
t
o
r thre
a
d affinity c
h
eck
i
ng
commit
|
commitdiff
|
tree
2019-06-26
Berk
Hess
R
e
m
ove tabul
a
tio
n
from free-ener
g
y kernel
commit
|
commitdiff
|
tree
2019-06-17
Berk Hess
Remove unus
e
d nb
n
xm include files
commit
|
commitdiff
|
tree
2019-06-10
Berk Hes
s
Fix gmx wham w
i
th angle geometries
commit
|
commitdiff
|
tree
2019-05-14
Berk
H
ess
Make all do_force
_
lowlevel() input
c
onst
commit
|
commitdiff
|
tree
2019-05-14
Berk
Hess
Correct us
e
r guide postion res
t
raint virial
commit
|
commitdiff
|
tree
2019-05-04
Berk Hess
Remove PME
exclusion cor
r
ection
commit
|
commitdiff
|
tree
2019-05-03
Berk Hess
Removed non
-
ex
i
s
t
ent
AW
H
mdp opt
i
on
commit
|
commitdiff
|
tree
2019-05-03
Berk Hess
C
onv
e
rt manage_thre
a
ding_t
and gmx_enerdata_t
t
o C++
commit
|
commitdiff
|
tree
2019-04-30
Berk Hess
Add con/destructo
r
for t_forcetable
commit
|
commitdiff
|
tree
2019-04-30
Berk
H
ess
Con
v
e
r
t Dispersi
o
nCorrection to
a class
commit
|
commitdiff
|
tree
2019-04-24
Szilárd Páll
Fix CUDA fallb
a
c
k
shmem gather reduction
commit
|
commitdiff
|
tree
2019-04-18
S
z
ilárd Páll
Fix warnings
&
consol
i
date
declarations
commit
|
commitdiff
|
tree
2019-04-18
M
ark Abr
a
ham
Mov
e
pul
l
work struct out of inp
u
trec
commit
|
commitdiff
|
tree
2019-04-18
Mar
k
Abraham
Improve sw
a
pcoo
r
ds se
s
sion lifetime management
commit
|
commitdiff
|
tree
2019-04-17
B
erk He
s
s
Remove group scheme se
a
r
c
h
c
o
d
e
commit
|
commitdiff
|
tree
2019-04-17
Berk Hess
Si
m
p
l
ify vs
i
te PBC handling
commit
|
commitdiff
|
tree
2019-04-16
Szilárd Páll
Gro
u
p schem
e
r
e
lated cleanup
commit
|
commitdiff
|
tree
2019-04-16
Szilárd Páll
Remove
G
roup s
c
heme
n
eighb
o
r search
w
r
appe
r
commit
|
commitdiff
|
tree
2019-04-16
P
a
ul Bauer
Fix o
f
f-by-one error in g
m
x
c
l
uster
commit
|
commitdiff
|
tree
2019-03-28
Mark Abraham
Mov
e
DomdecOptions
into its own
h
e
a
der
commit
|
commitdiff
|
tree
2019-03-26
Szilárd
Páll
S
k
ip P
B
C c
a
l
culation when
t
h
e
re are no liste
d
fo
r
c
es
commit
|
commitdiff
|
tree
2019-03-26
Szilárd
P
áll
do_force_cutsVERLET clean
u
p
commit
|
commitdiff
|
tree
2019-03-25
B
e
rk Hess
Convert nbnxn_pairlist_set_
t
t
o class Pairli
s
t
S
et
commit
|
commitdiff
|
tree
2019-03-25
Arte
m
Zh
m
urov
R
e
mo
v
e
un
u
sed headers
commit
|
commitdiff
|
tree
2019-03-15
Berk Hess
Chang
e
nbnxn_search t
o
cla
s
s PairSearc
h
commit
|
commitdiff
|
tree
2019-03-15
Berk Hess
Extract DomainSe
t
u
p
f
r
om nbnxn_search
commit
|
commitdiff
|
tree
2019-03-14
Be
r
k H
e
ss
Change nbnxm macros to constexpr
commit
|
commitdiff
|
tree
2019-03-14
Berk
H
ess
Move fu
n
ction
s
to gridset
.
cpp
commit
|
commitdiff
|
tree
2019-03-14
Berk Hess
Add nbnxm GridSet c
l
ass
commit
|
commitdiff
|
tree
2019-03-12
B
erk Hess
M
o
v
e
nbnxm atom macros
t
o
atomd
a
ta
.
h
commit
|
commitdiff
|
tree
2019-03-07
Ma
r
k Abraham
Eli
m
inate mdlib/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-05
Szilárd Páll
R
elax OpenCL gather
k
ernel barrier on AMD
commit
|
commitdiff
|
tree
2019-03-05
Berk Hess
Move nbnx
m
a
tomdata types to at
o
mdata
.
h
commit
|
commitdiff
|
tree
2019-02-28
Berk
Hess
U
s
e uniq
u
e
_ptr in
n
onb
o
n
ded_
v
e
rlet_t
commit
|
commitdiff
|
tree
2019-02-27
Berk Hess
Clean
u
p dispersioncorrection
.
cp
p
commit
|
commitdiff
|
tree
2019-02-27
Berk Hes
s
Fix
4 compilers wa
r
nings
commit
|
commitdiff
|
tree
2019-02-26
B
e
rk Hess
C
o
r
rect grompp index file
error me
s
s
age
commit
|
commitdiff
|
tree
2019-02-26
Berk Hess
Clean up mtop
p
bc f
u
nctions
commit
|
commitdiff
|
tree
2019-02-22
Berk Hess
Formalize dynamic pru
n
ing
w
ith GPU emulation
commit
|
commitdiff
|
tree
2019-02-19
Pa
u
l Bauer
C
han
g
e
i
cc-18 to
no-hwl
o
c
commit
|
commitdiff
|
tree
2019-02-01
Berk
H
ess
Fix incorrect LJ rep
u
lsi
o
n for
c
e s
w
it
c
hing on
GP
U
s
commit
|
commitdiff
|
tree
2019-01-23
Ber
k
Hess
Fix error with 2D/3D D
L
B
commit
|
commitdiff
|
tree
2019-01-07
K
e
v
in Boyd
Cl
e
an up ekind st
r
uct
commit
|
commitdiff
|
tree
2019-01-03
Berk Hess
Fix segmentati
o
n fa
u
lt in DD code
commit
|
commitdiff
|
tree
2018-12-21
Berk Hess
Improv
e
nbnxn c
j
FromC
i
() func
t
ion
commit
|
commitdiff
|
tree
2018-12-21
K
e
vin
B
oyd
F
re
e
global_stat
a
t
end of do_md
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Call wallcycle counter cleanup function
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Fix leak in
l
egacymdrunoptions
commit
|
commitdiff
|
tree
2018-12-21
Kev
i
n
Boyd
Fix sma
l
l leak in f
o
r
cer
e
c
commit
|
commitdiff
|
tree
2018-12-20
Szilá
r
d P
á
ll
F
ix CUD
A
c
ompiled targ
e
t-
d
evi
c
e c
o
mpati
b
ility ch
e
c
k
commit
|
commitdiff
|
tree
2018-12-20
Sz
i
lárd Pá
l
l
Cor
r
ect C
U
DA compatib
i
lity c
h
eck
commit
|
commitdiff
|
tree
2018-12-12
Berk Hess
Temporary fix f
o
r O
p
enCL PME gather
commit
|
commitdiff
|
tree
2018-12-10
Mark Abrah
a
m
M
ak
e
on
l
y mdrun r
e
por
t
p
ro
c
ess ID
commit
|
commitdiff
|
tree
2018-12-06
Sz
i
l
á
rd Páll
Add Bo
n
de
d
GPU
l
aunch overhead cycle s
u
bcounter
commit
|
commitdiff
|
tree
2018-12-06
Sz
i
lárd Páll
S
w
a
p
the order
o
f
G
PU
b
o
n
d
e
d
a
nd nonbon
d
ed
launch
commit
|
commitdiff
|
tree
2018-12-06
Szilár
d
P
áll
Fix co
n
ditional in nonloca
l
nbnx
n
GPU work ski
p
ping
commit
|
commitdiff
|
tree
2018-12-06
Szi
l
árd P
á
ll
Split nbn
x
n input copy and kernel launch
commit
|
commitdiff
|
tree
2018-12-05
Szilárd Páll
Corre
c
t t
h
read count in the PM
E
GPU
reduction
commit
|
commitdiff
|
tree
2018-12-05
Be
r
k Hess
Ma
k
e large
PME grids
work on GPU
commit
|
commitdiff
|
tree
2018-12-03
Paul Bauer
F
i
x en
e
rgy his
t
ory rea
d
ing
commit
|
commitdiff
|
tree
2018-11-26
Berk Hess
F
ix FP ex
c
eption in pull code
commit
|
commitdiff
|
tree
2018-11-16
Berk H
e
ss
grompp now checks tau-p>
=
2*
t
au-t
w
ith
NH+PR
commit
|
commitdiff
|
tree
2018-11-01
Berk
Hess
Fi
x
broken updat
e
g
r
oups
commit
|
commitdiff
|
tree
2018-10-31
B
e
r
k
Hess
Fix FP
e
xception in en
e
rgy
red
u
ction
commit
|
commitdiff
|
tree
2018-10-31
Be
r
k H
e
s
s
Correct gro
m
pp nstexpanded/nstcalce
n
e
rgy ch
e
ck
commit
|
commitdiff
|
tree
2018-10-24
Pau
l
Baue
r
U
pdat
e
QM gau
s
sian
interface
commit
|
commitdiff
|
tree
2018-10-23
Berk Hess
A
d
d missing
constraint term to
d
eltaH
commit
|
commitdiff
|
tree
2018-10-13
Mark Abraham
Q
uiet
c
ompiler w
a
rni
n
gs
commit
|
commitdiff
|
tree
2018-10-13
Viacheslav
B
o
l
nykh
Updat
e
d
name o
f
i
n
temolecula
r
exclusions fun
c
tion
commit
|
commitdiff
|
tree
2018-10-13
Ma
r
k Abraham
D
e
p
reca
t
e various functionality
i
n GROM
A
CS 2019
commit
|
commitdiff
|
tree
2018-10-09
Berk Hess
F
i
x
compiler warning
commit
|
commitdiff
|
tree
2018-10-03
Berk Hess
Remove un
n
ece
s
sary cl
e
aring
i
n gmxcpp
commit
|
commitdiff
|
tree
2018-10-03
Berk He
s
s
Conver
t
g
m
x_cpp
to C++
commit
|
commitdiff
|
tree
2018-09-30
Berk Hess
Correct up
d
ate group a
n
gl
e
param type
commit
|
commitdiff
|
tree
2018-09-29
Mark Abraha
m
R
emove N
V
ML suppor
t
commit
|
commitdiff
|
tree
2018-09-29
Szil
á
rd
Páll
Fi
x
constraints c
y
c
le coun
t
ing
commit
|
commitdiff
|
tree
2018-09-29
Ber
k
H
ess
Refa
c
toring in
c
alc_ve
r
letbuf
.
c
p
p
commit
|
commitdiff
|
tree
2018-09-20
Paul Bauer
Always use mtop con
s
tructor
commit
|
commitdiff
|
tree
2018-09-20
Berk H
e
ss
Fix type bug in
trilinic DD code
commit
|
commitdiff
|
tree
2018-09-19
Berk He
s
s
Convert
g
mx_cmap_t to C++
commit
|
commitdiff
|
tree
2018-09-19
B
e
rk
H
ess
Convert
g
mx_ffparams_
t
to C+
+
commit
|
commitdiff
|
tree
2018-09-18
Berk H
e
ss
Re
f
ac
t
or ddbox han
d
ling
commit
|
commitdiff
|
tree
2018-09-17
Be
r
k
He
s
s
C
h
ange pointers to Inter
a
c
tionList to refer
e
n
ces
commit
|
commitdiff
|
tree
2018-09-14
Berk Hess
Refactor
getAt
o
mGroupDistributi
o
n()
commit
|
commitdiff
|
tree
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