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Couple of new quotes
2016-11-24
Berk Hess
C
h
an
g
e spline moduli calcu
l
ation to do
u
b
le
commit
|
commitdiff
|
tree
2016-11-23
Berk H
e
ss
Convert energyhis
t
ory_t to use std::vector
commit
|
commitdiff
|
tree
2016-11-23
Berk Hess
Use te
m
plating in che
c
kpoint
.
cpp
commit
|
commitdiff
|
tree
2016-10-29
B
e
rk Hes
s
Add gmx du
m
p option for printing paramet
e
rs
commit
|
commitdiff
|
tree
2016-10-28
Berk
Hess
DLB c
a
n
n
ow turn
o
ff,
when
slower
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
Fix DLB timing
w
it
h
CUDA a
n
d OpenCL
commit
|
commitdiff
|
tree
2016-10-15
B
e
rk Hess
Move e
n
ergyhis
t
o
ry_t out of t
_
state
commit
|
commitdiff
|
tree
2016-10-14
Berk Hess
Apply Berendsen P-couple at nstp
c
ouple s
t
e
p
s
commit
|
commitdiff
|
tree
2016-10-13
Berk
H
ess
Extend mt
o
p_lookup
.
h
commit
|
commitdiff
|
tree
2016-10-12
B
erk
H
ess
Fixed exception
i
n usused
r
esult
commit
|
commitdiff
|
tree
2016-10-12
Ber
k
Hess
F
i
xed print bug in gmx wham
commit
|
commitdiff
|
tree
2016-10-12
B
e
rk Hess
Re
f
actor N
P
T energy calcu
l
a
tion
commit
|
commitdiff
|
tree
2016-10-12
Berk
Hess
Restr
u
cture l
e
a
p-frog integrator
s
commit
|
commitdiff
|
tree
2016-10-11
Berk
H
es
s
S
p
e
e
d up
mtop_
u
til atom look
u
p
commit
|
commitdiff
|
tree
2016-10-08
Berk Hess
Add readConfAn
d
Topology
commit
|
commitdiff
|
tree
2016-10-07
Be
r
k Hess
Change
d
fr->f_novir
s
um to P
a
ddedRVecVector
commit
|
commitdiff
|
tree
2016-10-01
B
erk Hess
Fix inpu
t
rec initial
i
za
t
ion in 4 too
l
s
commit
|
commitdiff
|
tree
2016-09-29
Ber
k
Hes
s
U
s
e std
:
:ve
c
tor in t
_
state
commit
|
commitdiff
|
tree
2016-09-29
B
e
rk Hess
A
d
d flags for optional
t_
a
toms entries
commit
|
commitdiff
|
tree
2016-09-22
Berk Hess
Fix
gcc warni
n
g
i
n AlignedAll
o
cator
commit
|
commitdiff
|
tree
2016-09-20
Berk Hess
Rem
o
ve state duplication in
s
erial run
s
commit
|
commitdiff
|
tree
2016-09-16
B
erk Hess
Fixed unused va
r
iables
in domde
c
.
c
p
p
commit
|
commitdiff
|
tree
2016-09-16
Berk Hess
M
e
rg
e
branch
release-
2
016
commit
|
commitdiff
|
tree
2016-09-16
Berk H
e
ss
Made
distance restraints work
wi
t
h thread
s
and DD
commit
|
commitdiff
|
tree
2016-09-13
Berk Hess
Mo
v
e
d
expanded e
n
s
emble
h
istor
y
to pointer in t_state
commit
|
commitdiff
|
tree
2016-09-13
Berk Hess
Change ED
a
nd
s
wapstate to pointers in
t_state
commit
|
commitdiff
|
tree
2016-09-12
B
e
r
k Hess
Add con
s
t
t
o thread-MPI
f
unctions
commit
|
commitdiff
|
tree
2016-09-10
Berk Hess
Remove co
n
tin
u
ation from co
n
ve
r
t
_
tpr
commit
|
commitdiff
|
tree
2016-09-06
Berk He
s
s
Fix
bug wi
t
h conjugate-gradient
and
O
p
enMP
commit
|
commitdiff
|
tree
2016-09-06
Berk Hess
C
ons
o
l
i
d
ate
M
D
al
g
ori
t
hm atom setup
commit
|
commitdiff
|
tree
2016-09-05
Berk Hess
R
e
-enable fle
x
ible constraints wit
h
DD
commit
|
commitdiff
|
tree
2016-09-04
Berk
He
s
s
M
erge branch release-
2
016
commit
|
commitdiff
|
tree
2016-09-03
Berk Hess
Clean up PME flags variable use
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
M
erge bran
c
h
r
e
leas
e
-
5
-1 into relea
s
e-2016
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
Fix Parrinello-Rahman with nstpcouple
>
1
commit
|
commitdiff
|
tree
2016-08-30
B
e
r
k
Hess
M
a
ke virial repro
d
ucib
l
e
commit
|
commitdiff
|
tree
2016-08-27
B
e
rk Hess
Re
d
uce rounding er
r
ors in SETT
L
E
commit
|
commitdiff
|
tree
2016-08-24
Berk
Hess
Fix E
w
ald surfa
c
e+3DC correc
t
i
o
ns
commit
|
commitdiff
|
tree
2016-08-24
Berk
Hes
s
Merg
e
branch release-5-1
int
o
release-
2
016
commit
|
commitdiff
|
tree
2016-08-23
Berk
H
ess
Remove va
r
iab
l
e prec
i
sion gr
o
writing
commit
|
commitdiff
|
tree
2016-08-17
Berk Hess
Fixed
o
pening of wall ta
b
le files
commit
|
commitdiff
|
tree
2016-08-15
Berk Hess
Reduce FE pa
i
r-list memory us
a
ge
commit
|
commitdiff
|
tree
2016-08-10
Berk Hess
Fix dea
d
lock w
i
th thread-MPI
commit
|
commitdiff
|
tree
2016-08-09
Berk
Hess
Fix t
w
in-c
u
toff f
o
r GPU LJ pot-swi
t
c
h
commit
|
commitdiff
|
tree
2016-07-07
Berk
H
ess
Relax pull
PBC check
commit
|
commitdiff
|
tree
2016-07-05
Berk H
e
ss
Add checks f
o
r too mu
c
h memory in g_nmeig
commit
|
commitdiff
|
tree
2016-07-03
Be
r
k Hess
Add grompp
check for pull group
commit
|
commitdiff
|
tree
2016-06-28
Berk
H
ess
Proper
l
y reset CUDA
a
pplic
a
tion
clocks
commit
|
commitdiff
|
tree
2016-06-27
Berk Hess
Use sys
c
o
n
f(_SC_NPROCESSORS_ONLN)
commit
|
commitdiff
|
tree
2016-06-26
Berk
H
e
ss
F
i
x vsit
e
bug with MPI+Op
e
nMP
commit
|
commitdiff
|
tree
2016-06-24
Berk
H
e
ss
Fi
x
Verlet
buffer calculation with nstlis
t
=1
commit
|
commitdiff
|
tree
2016-06-23
Berk Hess
More accur
a
te GPU list spl
i
tting
commit
|
commitdiff
|
tree
2016-06-22
Ber
k
Hess
Updat
e
d OpenCLTODO
L
ist
.
tx
t
commit
|
commitdiff
|
tree
2016-06-22
Be
r
k Hes
s
Add nbnxn pair-list rebalanc
i
ng
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
R
e
mov
e
OpenMP overh
e
ad at high p
a
rallelization
commit
|
commitdiff
|
tree
2016-06-22
Berk He
s
s
Correct
GPU pair
e
s
t
i
mate for list
s
plitti
n
g
commit
|
commitdiff
|
tree
2016-06-21
Berk
Hess
Fix bug with fbposres+MP
I
+Open
M
P
commit
|
commitdiff
|
tree
2016-06-20
Be
r
k Hess
Increased tpx_incom
p
atible_
v
ersion to 30
commit
|
commitdiff
|
tree
2016-06-19
Berk
H
e
ss
Remove
war
n
in
g
s on checkpoint mismatch
commit
|
commitdiff
|
tree
2016-06-17
Berk
H
e
ss
Remove std::thread::har
d
w
are_concurrency()
commit
|
commitdiff
|
tree
2016-06-14
Ber
k
Hess
Fix Ope
n
CL error
w
ith empty domains
commit
|
commitdiff
|
tree
2016-06-13
Berk Hess
H
and
l
e constraint erro
r
s
w
ith
EM
commit
|
commitdiff
|
tree
2016-06-07
B
erk Hess
F
ix
data race in
h
w
i
nfo with thread-MPI
commit
|
commitdiff
|
tree
2016-06-03
Berk Hess
Ha
n
dle p
a
rtially frozen and constrained ato
m
s
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
R
epositi
o
n
n
bn
x
n f
i
ller
particles
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Avoid numerical overfl
o
w with overlapping a
t
oms
commit
|
commitdiff
|
tree
2016-05-31
Berk Hes
s
Add chec
k
f
o
r
finite e
n
ergie
s
commit
|
commitdiff
|
tree
2016-05-30
Be
r
k Hess
A
d
d gr
o
mpp check for u
n
boun
d
a
tom
s
commit
|
commitdiff
|
tree
2016-05-23
Berk Hess
Fix bug
i
n
v
-rescale thermostat & repli
c
a exch
a
nge
commit
|
commitdiff
|
tree
2016-05-10
B
e
rk Hess
Optim
i
zed the
v
s
ite thre
a
ding
commit
|
commitdiff
|
tree
2016-05-10
B
e
rk Hess
Fix CUDA
s
hmem
bu
g
commit
|
commitdiff
|
tree
2016-05-10
B
e
r
k
Hess
Su
p
port cmap
with QMM
M
commit
|
commitdiff
|
tree
2016-05-08
Berk Hess
Update
mdrun termination i
n
fo
commit
|
commitdiff
|
tree
2016-05-06
Berk Hess
OpenMP parallel
i
zation for pull
commit
|
commitdiff
|
tree
2016-04-20
Berk Hess
Fix pull le
g
end wi
t
h external potent
i
al
commit
|
commitdiff
|
tree
2016-04-19
B
e
rk H
e
ss
Allow rcoulomb>rvdw with PME
commit
|
commitdiff
|
tree
2016-04-19
Berk
H
ess
Broadcast
p
ull exte
r
n
a
l pot
e
nt
i
al provi
d
er
s
tring
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Fix
g
mx
hbond group overla
p
check
commit
|
commitdiff
|
tree
2016-04-14
B
erk He
s
s
Ad
d
QMM
M
chec
k
s
commit
|
commitdiff
|
tree
2016-04-03
Ber
k
H
e
ss
Correct nrdf for 1D/
2
D system
s
commit
|
commitdiff
|
tree
2016-03-31
Berk H
e
ss
Fix in
c
ludes in rea
d
pull
.
cpp
commit
|
commitdiff
|
tree
2016-03-31
B
e
rk
H
ess
Add op
t
ion
f
or
external pull potenti
a
l
commit
|
commitdiff
|
tree
2016-03-30
Berk
H
ess
Cor
r
ect mdrun tMPI (n
o
n-
)
para
l
l
el err
o
r
mess
a
ge
commit
|
commitdiff
|
tree
2016-03-26
Berk Hess
Add rea
l
/SIMD template
f
o
r LJ-14 pairs
commit
|
commitdiff
|
tree
2016-03-22
Be
r
k Hess
Avoid assertion failur
e
in
p
me_loadbal_do
commit
|
commitdiff
|
tree
2016-03-22
Berk
H
ess
M
a
ke gmx
v
a
nhove work without PBC
commit
|
commitdiff
|
tree
2016-03-22
Berk
He
s
s
LJ
c
ombinatio
n
rule k
e
rnel
s
for CUDA
commit
|
commitdiff
|
tree
2016-03-21
Berk Hess
Moved
p
ull initialization bac
k
to
mdrunner
commit
|
commitdiff
|
tree
2016-03-18
Berk He
s
s
Fi
x
non-
n
o
rmalization of FFT
a
utoc
o
rr
commit
|
commitdiff
|
tree
2016-03-14
Berk H
e
ss
Rem
o
ve re
s
t
rictio
n
on
d
i
h
d
r
altypes
order
commit
|
commitdiff
|
tree
2016-03-12
B
e
r
k
He
s
s
S
plit o
f
f Fermi ker
n
el from
C
UDA kernel
commit
|
commitdiff
|
tree
2016-03-09
Ber
k
H
e
s
s
Fix E
w
ald 3
D
C dipole with Ver
l
et scheme
commit
|
commitdiff
|
tree
2016-03-04
B
e
rk Hess
Converted csettle
(
) to
use real/Si
m
d
R
eal template
commit
|
commitdiff
|
tree
2016-03-03
B
erk
H
e
ss
Use SIMD
t
ransp
o
s
e
sc
a
tter
in bondeds
commit
|
commitdiff
|
tree
2016-03-03
Berk
Hes
s
U
se rvec4 for
listed
force buffer
commit
|
commitdiff
|
tree
2016-02-27
B
erk He
s
s
Remove eps
f
ac from
GPU kernel i
n
ner-
l
oops
commit
|
commitdiff
|
tree
2016-02-27
Berk Hess
Min
o
r co
d
e
r
eordering i
n
GPU kerne
l
s
commit
|
commitdiff
|
tree
2016-02-26
Berk Hess
Fix
compilation with Sim
d
4Float,
witho
u
t
Simd4Doub
l
e
commit
|
commitdiff
|
tree
2016-02-19
B
erk Hess
Fix
e
xcessive
l
ist sp
l
itti
n
g
commit
|
commitdiff
|
tree
2016-02-17
Ber
k
Hess
Rename
d
nbnx
n
static const ints
commit
|
commitdiff
|
tree
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