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Remove commrec from set_ddbox()
2017-10-18
Berk Hess
Made
C
UD
A
PME texture reference cond
i
tio
n
al
commit
|
commitdiff
|
tree
2017-10-15
Berk H
e
ss
Imp
r
ove vsi
t
e par
a
llel check
i
ng
commit
|
commitdiff
|
tree
2017-10-12
Berk Hess
S
implify
v
irial han
d
ling
commit
|
commitdiff
|
tree
2017-10-11
Berk Hess
Disable ARM N
e
o
n native rsqrt iteration
commit
|
commitdiff
|
tree
2017-10-06
Berk Hess
Add accelera
t
ion
correctio
n
VCM mode
commit
|
commitdiff
|
tree
2017-10-06
Berk H
e
ss
Fix max
_
si
z
e() in allocator
.
h
commit
|
commitdiff
|
tree
2017-10-06
Berk Hess
A
dd SIMD intrinsics version of simple update
commit
|
commitdiff
|
tree
2017-10-06
Berk Hess
Impro
v
e Padd
e
dRVecVector resizing
commit
|
commitdiff
|
tree
2017-10-05
Berk Hess
Make SIMD ambi
g
u
o
us test work with float/double only
commit
|
commitdiff
|
tree
2017-10-04
Berk Hess
R
emove
a
force
buffer a
r
gument from IForceProvider
commit
|
commitdiff
|
tree
2017-10-03
Berk
Hess
Mo
v
e calling
of special
f
orce functions
commit
|
commitdiff
|
tree
2017-10-02
Be
r
k Hess
Remov
e
hybrid gpu+cpu nonbonded mo
d
e
commit
|
commitdiff
|
tree
2017-09-25
Berk Hess
Put r
e
run
s
t
a
t
e prepa
r
ation i
n
a functio
n
commit
|
commitdiff
|
tree
2017-09-25
B
e
r
k
Hes
s
Set global s
t
ate
on ma
s
ter rank only
commit
|
commitdiff
|
tree
2017-09-23
Berk
Hess
Fix grompp
w
ith A
n
dersen massive
a
nd n
o
COM re
m
ov
a
l
commit
|
commitdiff
|
tree
2017-09-20
Berk Hess
Chang
e
n
bnxn indexin
g
to
t
e
mpla
t
e
s
commit
|
commitdiff
|
tree
2017-09-15
B
e
rk Hess
Remove nb-parame
t
ers
from t_forcerec
commit
|
commitdiff
|
tree
2017-09-14
Be
r
k Hess
Fix
n
bnxn SIMD 2xNN PME tabulate
d
kernel
commit
|
commitdiff
|
tree
2017-09-12
Berk Hes
s
Fix exception
in SIMD
LJ PME so
l
ve
commit
|
commitdiff
|
tree
2017-09-12
Ber
k
He
s
s
Do
n
o
t pa
s
s st
a
te to init_repl
i
ca_exchange
commit
|
commitdiff
|
tree
2017-09-11
Berk Hess
F
i
x PBC
b
ugs
i
n the swap c
o
de
commit
|
commitdiff
|
tree
2017-09-09
Berk Hess
Avoid inf in SIMD double sqrt
(
)
commit
|
commitdiff
|
tree
2017-09-07
Berk Hess
Fix F
E
P sta
t
e w
i
th rerun
commit
|
commitdiff
|
tree
2017-09-04
B
e
rk
H
e
ss
Fix tw
o
nbnxn search indexin
g
bugs
commit
|
commitdiff
|
tree
2017-09-04
B
e
rk Hess
Consolid
a
te archi
t
ecture booleans
commit
|
commitdiff
|
tree
2017-09-03
B
e
rk Hess
Put mdrun o
p
tions
i
n structs
commit
|
commitdiff
|
tree
2017-09-02
Berk Hess
Put all domdec
opt
i
o
ns in a st
r
uct
commit
|
commitdiff
|
tree
2017-09-02
Berk Hess
Fix mdrun
-
nb
o
ption point
e
r
commit
|
commitdiff
|
tree
2017-09-01
B
e
rk Hess
Fix mdrun -nb option po
i
nter
commit
|
commitdiff
|
tree
2017-08-29
Berk Hess
Make pull potential registration t
h
read-safe
commit
|
commitdiff
|
tree
2017-08-29
Berk Hess
Set default GM
X
_OPENMP_M
A
X_THREADS
to
6
4
commit
|
commitdiff
|
tree
2017-08-28
Ber
k
Hess
Avoid bonded forces
loops/timers on i
n
p
u
t
s with no
.
.
.
commit
|
commitdiff
|
tree
2017-08-22
Berk He
s
s
Enable dynamic pair list p
r
u
ni
n
g
commit
|
commitdiff
|
tree
2017-08-18
Berk
Hess
Add
C
PU ref
e
r
e
nce and SIMD prun
i
n
g
ke
r
nels
commit
|
commitdiff
|
tree
2017-08-16
Be
r
k
H
es
s
Add dy
n
amic pair-list prun
i
ng f
r
ame
w
or
k
commit
|
commitdiff
|
tree
2017-08-16
Berk
H
e
ss
Clean up nbn
x
n
cluster pair addition
code
commit
|
commitdiff
|
tree
2017-08-15
B
e
rk
H
ess
Add OpenMP
f
o
r
orientation re
s
traints
commit
|
commitdiff
|
tree
2017-08-15
B
e
rk
H
ess
U
se gra
p
h with orientation
restr
a
ints
commit
|
commitdiff
|
tree
2017-08-12
B
e
r
k Hess
Rem
o
ve loop over all a
t
om
s
in
init_mdatoms
commit
|
commitdiff
|
tree
2017-08-03
Berk H
e
ss
Fix orient
a
tion restraint reference
commit
|
commitdiff
|
tree
2017-08-03
Berk
H
ess
Add check
for nr of orientat
i
on
re
s
traint
s
commit
|
commitdiff
|
tree
2017-08-03
Berk Hess
Fix
bugs with
o
rienta
t
ion restraint
s
commit
|
commitdiff
|
tree
2017-08-02
Berk
Hess
Clean
up mat
r
ix in
v
ersion
commit
|
commitdiff
|
tree
2017-08-02
Berk Hess
Fix
orientation restraint r
e
ference
commit
|
commitdiff
|
tree
2017-08-02
Berk Hess
Make
l
o
op variables i
n
o
r
ires
.
cpp local
commit
|
commitdiff
|
tree
2017-08-02
Berk Hess
Add che
c
k fo
r
nr of orien
t
ati
o
n r
e
straints
commit
|
commitdiff
|
tree
2017-07-25
Be
r
k H
e
ss
F
i
x bu
g
s wi
t
h or
i
entat
i
on
restraints
commit
|
commitdiff
|
tree
2017-07-09
Berk
H
es
s
Restructure th
e
load balancing timing
commit
|
commitdiff
|
tree
2017-07-04
Berk Hess
Un
i
f
y
nbn
x
n kern
e
l dispatche
r
s
commit
|
commitdiff
|
tree
2017-07-03
Ber
k
Hess
Re
m
ove
gm
x
_const
e
xp
r
commit
|
commitdiff
|
tree
2017-06-17
Berk H
e
ss
Ad
d
tolerance to calc_verle
t
buf test
commit
|
commitdiff
|
tree
2017-06-12
Berk Hess
Disabl
e
PME tuning wit
h
the group scheme
commit
|
commitdiff
|
tree
2017-06-12
Berk
Hess
Fi
x
n
ull pointe
r
p
r
i
n
t
in
D
D
commit
|
commitdiff
|
tree
2017-06-10
B
erk Hes
s
P
u
t
r
eplica
exchange para
m
eters i
n
a stru
c
t
commit
|
commitdiff
|
tree
2017-06-09
Ber
k
Hess
Replace iso
b
y instea
d
of
commit
|
commitdiff
|
tree
2017-06-08
Berk Hess
F
i
x COM p
u
l
l
fo
r
ce wit
h
SD
commit
|
commitdiff
|
tree
2017-06-07
Berk H
e
ss
A
voi
d
grompp charge warning with round
i
ng
commit
|
commitdiff
|
tree
2017-06-04
B
erk Hess
Fix checkpoint reading wit
h
out
energy histo
r
y
commit
|
commitdiff
|
tree
2017-06-02
Berk He
s
s
Fix initial tem
p
eratur
e
r
e
po
r
ting
commit
|
commitdiff
|
tree
2017-05-27
Berk Hes
s
Mad
e
duplicate at
o
m
s in bondeds a
n
erro
r
commit
|
commitdiff
|
tree
2017-05-26
B
er
k
H
e
ss
Improve Ver
l
et
b
uffer
cons
t
rai
n
t
estimate
commit
|
commitdiff
|
tree
2017-05-23
Berk Hes
s
Add conserved quantity
f
or Berends
e
n P-coupl
e
commit
|
commitdiff
|
tree
2017-05-23
Berk Hess
Add conserved
q
.
for
PR and Berendsen T-c
o
u
p
le
commit
|
commitdiff
|
tree
2017-05-23
Berk H
e
ss
Make DD setup
o
bey
P
ME
r
est
r
i
cti
o
ns
commit
|
commitdiff
|
tree
2017-05-22
B
erk Hess
I
ntroduce Observ
a
blesHi
s
tor
y
contain
e
r
commit
|
commitdiff
|
tree
2017-05-16
B
e
rk
He
s
s
Fix confout
.
gro with energy m
i
nimiza
t
ion
commit
|
commitdiff
|
tree
2017-05-15
Ber
k
Hess
F
i
x LJPME +
switch gr
o
mpp error
commit
|
commitdiff
|
tree
2017-05-14
Be
r
k Hess
Fix bugs i
n
d
o
uble Sim
d
4 imp
l
ementat
i
o
n
s
commit
|
commitdiff
|
tree
2017-04-21
Berk Hess
F
ix bugs in
d
ouble AVX(2)_256 Simd4
commit
|
commitdiff
|
tree
2017-04-19
B
e
r
k Hess
F
i
x unused
SIMD PME table kerne
l
commit
|
commitdiff
|
tree
2017-04-18
Berk Hess
Su
p
press t
w
o compiler warnings
commit
|
commitdiff
|
tree
2017-03-16
Ber
k
Hess
Replace insta
n
ce
of group by coord in pull mdp
d
ocs
commit
|
commitdiff
|
tree
2017-03-14
Berk H
e
ss
Make
grom
p
p -r oblig
a
tory with posres
commit
|
commitdiff
|
tree
2017-02-28
Berk H
e
ss
Add
l
oad ba
l
ance fra
c
ti
o
n
to DL
B
p
ri
n
t
commit
|
commitdiff
|
tree
2017-02-07
Berk Hess
Add mdp op
t
i
on check wi
t
h dec
o
upled mode
s
commit
|
commitdiff
|
tree
2017-02-02
B
e
r
k Hess
Really
fix a
r
ray o
f
complex in cross_
c
orr
commit
|
commitdiff
|
tree
2017-02-02
B
erk Hess
F
ix array of
c
o
mplex in
cross_c
o
rr
commit
|
commitdiff
|
tree
2017-01-20
B
erk Hess
Di
s
allow overw
r
iti
n
g of dihedral type 9
commit
|
commitdiff
|
tree
2017-01-20
Berk Hess
Only predict
s
hells with
velocities
commit
|
commitdiff
|
tree
2017-01-19
Be
r
k
Hess
Fix PME orde
r
and grid si
z
e ch
e
cks
commit
|
commitdiff
|
tree
2017-01-17
Berk Hess
Correct a
s
sert on pme
-
o
r
der
commit
|
commitdiff
|
tree
2017-01-05
Berk Hess
Fix
flat-bottom positi
o
n r
e
straints + DD
+ Op
e
nMP
commit
|
commitdiff
|
tree
2016-12-14
B
erk He
s
s
Add bonded #thread runtime c
h
eck
commit
|
commitdiff
|
tree
2016-12-08
B
e
r
k
Hess
Made
mdrun -pfo
r
ce termina
t
e with
n
on-f
i
nite forces
commit
|
commitdiff
|
tree
2016-11-24
Berk Hess
Change spline moduli
c
alculation
to doubl
e
commit
|
commitdiff
|
tree
2016-11-23
Berk Hess
Convert energ
y
h
i
s
tory_t to
use std::vector
commit
|
commitdiff
|
tree
2016-11-23
Berk Hes
s
Use templating in check
p
o
i
nt
.
cpp
commit
|
commitdiff
|
tree
2016-11-01
Berk Hess
Fix time label print in gmx vanhove
commit
|
commitdiff
|
tree
2016-10-29
Berk Hess
Add gmx dump opt
i
on for printing paramete
r
s
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
DLB can now turn
off
,
when slower
commit
|
commitdiff
|
tree
2016-10-28
Be
r
k Hess
Fix
D
LB timing with CUDA and O
p
enCL
commit
|
commitdiff
|
tree
2016-10-15
Berk Hes
s
Move energyh
i
st
o
r
y_t o
u
t of
t
_state
commit
|
commitdiff
|
tree
2016-10-14
Berk Hess
Apply Berendsen
P-couple at nstpcoup
l
e steps
commit
|
commitdiff
|
tree
2016-10-13
Berk Hess
Exten
d
mto
p
_lookup
.
h
commit
|
commitdiff
|
tree
2016-10-12
Berk Hess
Fixed exception
in
usused resul
t
commit
|
commitdiff
|
tree
2016-10-12
B
e
rk Hess
F
i
xed
print bug in gmx wham
commit
|
commitdiff
|
tree
2016-10-12
B
e
rk Hess
R
efactor NPT energy calcula
t
ion
commit
|
commitdiff
|
tree
2016-10-12
Ber
k
Hess
R
e
s
t
ructure leap-frog integ
r
a
t
ors
commit
|
commitdiff
|
tree
2016-10-11
Be
r
k Hess
Speed up mtop_util atom lookup
commit
|
commitdiff
|
tree
2016-10-08
Berk Hess
A
d
d readConfAndTopolo
g
y
commit
|
commitdiff
|
tree
next