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Add const to thread-MPI functions
2016-09-12
Berk
Hes
s
Add const to t
h
read-MPI functions
commit
|
commitdiff
|
tree
2016-09-10
Ber
k
Hess
R
emove continuation
from convert_
t
p
r
commit
|
commitdiff
|
tree
2016-09-06
Berk H
e
ss
Consolidate MD algo
r
i
t
hm
atom setup
commit
|
commitdiff
|
tree
2016-09-04
Berk Hess
Me
r
ge branch r
e
lease-201
6
commit
|
commitdiff
|
tree
2016-09-03
Berk Hess
C
lean up
P
ME flags
variable us
e
commit
|
commitdiff
|
tree
2016-09-02
B
erk
H
e
s
s
Merge br
a
nch
release
-
5-1
into rel
e
ase-2016
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
Fix Parrinello-Rahman wit
h
n
s
t
p
c
o
uple>
1
commit
|
commitdiff
|
tree
2016-08-30
Berk
H
ess
Make viria
l
re
p
roducible
commit
|
commitdiff
|
tree
2016-08-27
Berk Hess
Reduce rounding errors
i
n SET
T
LE
commit
|
commitdiff
|
tree
2016-08-24
B
e
rk
Hess
Fi
x
Ewald s
u
r
f
ace+3DC
c
or
r
ections
commit
|
commitdiff
|
tree
2016-08-24
Berk Hess
Merge branch release-5-1 in
t
o re
l
e
a
s
e
-2
0
16
commit
|
commitdiff
|
tree
2016-08-23
Berk Hess
Remove varia
b
le precision gro
writing
commit
|
commitdiff
|
tree
2016-08-17
Berk
H
ess
Fixed
opening of wall
ta
b
le
f
iles
commit
|
commitdiff
|
tree
2016-08-15
Berk
H
e
ss
Reduce FE pair-
l
ist memory usage
commit
|
commitdiff
|
tree
2016-08-10
Be
r
k Hess
F
i
x dead
l
o
c
k with th
r
ead
-
MPI
commit
|
commitdiff
|
tree
2016-08-09
Berk
H
ess
Fix
t
w
i
n
-cutoff fo
r
G
P
U LJ pot
-
switch
commit
|
commitdiff
|
tree
2016-07-07
Ber
k
Hess
Relax pull PBC check
commit
|
commitdiff
|
tree
2016-07-05
Berk H
e
ss
Add
checks for too mu
c
h memo
r
y in g_nmeig
commit
|
commitdiff
|
tree
2016-07-03
Berk Hess
Ad
d
grompp c
h
eck for pu
l
l group
commit
|
commitdiff
|
tree
2016-06-28
Berk Hess
Prop
e
rly
r
eset CU
D
A appl
i
ca
t
i
on clocks
commit
|
commitdiff
|
tree
2016-06-27
Berk H
e
ss
U
s
e sysconf
(
_
SC_NPROCESSO
R
S_O
N
LN)
commit
|
commitdiff
|
tree
2016-06-26
Berk He
s
s
F
ix vsi
t
e bug with MPI+O
p
enM
P
commit
|
commitdiff
|
tree
2016-06-24
Berk Hes
s
Fix Verl
e
t buffe
r
calculatio
n
with nstlist=1
commit
|
commitdiff
|
tree
2016-06-23
Ber
k
Hess
More accur
a
te GPU list split
t
ing
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Updated OpenCLTODOList
.
t
xt
commit
|
commitdiff
|
tree
2016-06-22
B
erk Hess
Add nbnxn pair-list rebalancing
commit
|
commitdiff
|
tree
2016-06-22
Berk
Hess
Remove Op
e
n
MP
o
v
erhead a
t
h
igh p
a
rallelization
commit
|
commitdiff
|
tree
2016-06-22
Berk
H
e
s
s
Correct
G
PU
pair estimate for li
s
t splitting
commit
|
commitdiff
|
tree
2016-06-21
Ber
k
Hess
Fix bug
with
f
bposres+MP
I
+OpenM
P
commit
|
commitdiff
|
tree
2016-06-20
B
e
rk
Hess
Increase
d
tpx
_
incomp
a
t
ible_
v
ers
i
on to
3
0
commit
|
commitdiff
|
tree
2016-06-19
Ber
k
Hess
Remo
v
e warnings on checkp
o
i
n
t
m
isma
t
ch
commit
|
commitdiff
|
tree
2016-06-17
Berk Hess
Remove std::threa
d
::hardware_concurre
n
cy()
commit
|
commitdiff
|
tree
2016-06-14
B
erk Hess
Fix
O
penCL error with e
m
pty doma
i
ns
commit
|
commitdiff
|
tree
2016-06-13
Berk Hess
Ha
n
dle constraint e
r
rors with EM
commit
|
commitdiff
|
tree
2016-06-07
Berk H
e
s
s
Fix d
a
ta race in hw
i
nfo wit
h
thread-MP
I
commit
|
commitdiff
|
tree
2016-06-03
Berk
Hes
s
Handle
p
artia
l
ly frozen and constr
a
ined atoms
commit
|
commitdiff
|
tree
2016-05-31
Be
r
k He
s
s
Repos
i
t
i
o
n nbn
x
n f
i
ller
particles
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Avoid num
e
rical
overflow w
i
th overlappi
n
g
a
t
oms
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Ad
d
check
f
o
r
finite energies
commit
|
commitdiff
|
tree
2016-05-30
Berk He
s
s
Add grompp c
h
eck for un
b
ound atoms
commit
|
commitdiff
|
tree
2016-05-23
Berk
H
ess
Fix b
u
g
i
n
v
-
rescale thermost
a
t
& repli
c
a
e
xchang
e
commit
|
commitdiff
|
tree
2016-05-10
B
e
r
k
Hess
Optimized the vs
i
te th
r
ead
i
ng
commit
|
commitdiff
|
tree
2016-05-10
Berk He
s
s
Fix CUDA
s
h
mem bug
commit
|
commitdiff
|
tree
2016-05-10
Berk He
s
s
S
u
pport cm
a
p wi
t
h QMMM
commit
|
commitdiff
|
tree
2016-05-08
Berk Hess
Update mdrun termination info
commit
|
commitdiff
|
tree
2016-05-06
Berk H
e
ss
O
p
e
nMP paralleli
z
ation fo
r
pull
commit
|
commitdiff
|
tree
2016-04-20
Berk Hess
Fix
pull legend with external potenti
a
l
commit
|
commitdiff
|
tree
2016-04-19
Ber
k
H
e
s
s
Allow rcoulomb>rvd
w
with
PME
commit
|
commitdiff
|
tree
2016-04-19
Be
r
k Hess
Broadcast pull
e
xternal pote
n
t
i
al provi
d
er str
i
ng
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Fix gmx
h
b
ond group overlap chec
k
commit
|
commitdiff
|
tree
2016-04-14
Berk Hess
Ad
d
QMMM chec
k
s
commit
|
commitdiff
|
tree
2016-04-03
Ber
k
H
e
ss
Corr
e
ct nrdf for 1D/2D systems
commit
|
commitdiff
|
tree
2016-03-31
B
e
rk Hess
Fix includes
i
n readpull
.
cpp
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
Add
option f
o
r
e
xternal pull
potential
commit
|
commitdiff
|
tree
2016-03-30
Berk Hess
Correct mdrun tMPI (non-)parallel err
o
r message
commit
|
commitdiff
|
tree
2016-03-26
B
erk Hess
A
d
d
r
eal/SIMD templat
e
for LJ-14 pairs
commit
|
commitdiff
|
tree
2016-03-22
Berk Hess
A
v
oid
assertion fail
u
re in pme_l
o
adbal_do
commit
|
commitdiff
|
tree
2016-03-22
Berk
H
ess
Make gmx vanhove w
o
rk without
PB
C
commit
|
commitdiff
|
tree
2016-03-22
Ber
k
Hess
LJ combination
r
ule kerne
l
s for CUDA
commit
|
commitdiff
|
tree
2016-03-21
Berk Hess
M
o
ved pu
l
l
in
i
t
ial
i
zatio
n
ba
c
k
to mdrunner
commit
|
commitdiff
|
tree
2016-03-18
Berk
H
e
s
s
F
ix non-no
r
m
a
lization
o
f FFT autoco
r
r
commit
|
commitdiff
|
tree
2016-03-14
Be
r
k Hess
Remo
v
e r
e
strict
i
on o
n
dihdraltype
s
order
commit
|
commitdiff
|
tree
2016-03-12
Berk Hess
S
plit off Fermi kernel fro
m
CUDA ker
n
e
l
commit
|
commitdiff
|
tree
2016-03-09
B
erk H
e
ss
Fix Ewald 3
D
C
d
ipole
w
ith
V
erlet scheme
commit
|
commitdiff
|
tree
2016-03-04
Ber
k
H
es
s
Con
v
erted csettle()
to use real/SimdReal templa
t
e
commit
|
commitdiff
|
tree
2016-03-03
Berk Hess
Us
e
SIMD transpos
e
s
catter i
n
bonde
d
s
commit
|
commitdiff
|
tree
2016-03-03
Ber
k
H
e
s
s
Us
e
rve
c
4
f
or
l
isted force b
u
ffer
commit
|
commitdiff
|
tree
2016-02-27
Berk H
e
ss
Remove epsfac from GPU kernel in
n
er-loops
commit
|
commitdiff
|
tree
2016-02-27
Berk Hes
s
M
i
n
or co
d
e re
o
rdering in
GP
U
ker
n
els
commit
|
commitdiff
|
tree
2016-02-26
Berk Hess
F
i
x compi
l
ati
o
n with Si
m
d4Float, without Simd4Doubl
e
commit
|
commitdiff
|
tree
2016-02-19
Berk
H
ess
F
ix
e
xcessive list split
t
ing
commit
|
commitdiff
|
tree
2016-02-17
Berk He
s
s
Renam
e
d
nbnxn
s
t
a
t
ic con
s
t ints
commit
|
commitdiff
|
tree
2016-02-11
B
e
rk H
e
ss
A
d
d SI
M
D version of
p
bc_dx_aiuc
commit
|
commitdiff
|
tree
2016-02-09
Berk
Hess
Replaced nbnx
n
s
earch+g
r
id simd
macros
commit
|
commitdiff
|
tree
2016-02-07
Berk Hess
Fix in
c
orrect cmap par
s
ing
commit
|
commitdiff
|
tree
2016-02-05
B
e
rk Hess
F
i
x incorrect cmap pars
i
n
g
commit
|
commitdiff
|
tree
2016-02-03
Ber
k
Hess
Replaced li
t
erals in nbnxn list
s
by ints
commit
|
commitdiff
|
tree
2016-02-03
Berk Hess
Fix m
d
run
r
emoving
V
e
r
le
t
buffer
wit
h
EM
commit
|
commitdiff
|
tree
2016-02-03
Berk Hess
Fix SETTLE error
handling
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
A
d
ded documentation for pm
e
grid i
n
dexing
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Fi
x
TPI i
g
n
oring PM
E
mesh contr
i
buti
o
n
s
.
commit
|
commitdiff
|
tree
2016-01-29
B
e
rk Hess
Updat
e
-ntomp
_
p
me -npme check
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Add chec
k
for doubl
e
per
t
u
rbation
commit
|
commitdiff
|
tree
2016-01-29
Berk
H
e
ss
Fix LINC
S
tri
a
ngl
e
con
s
traint thread issue
commit
|
commitdiff
|
tree
2016-01-28
Berk He
s
s
Update pa
i
r-list buffer
manual
commit
|
commitdiff
|
tree
2016-01-24
Be
r
k He
s
s
Fix exa
c
t continuation f
r
om
non
-
ene
r
gy steps
commit
|
commitdiff
|
tree
2016-01-24
Berk Hess
Fi
x
energy file conti
n
u
ati
o
n
with md-vv
commit
|
commitdiff
|
tree
2016-01-24
Berk Hess
Fix energ
y
ave
r
ag
e
with contin
u
ati
o
n
commit
|
commitdiff
|
tree
2016-01-08
Ber
k
Hes
s
Fi
x
PME load
b
alancing skipping a s
e
tup
commit
|
commitdiff
|
tree
2015-12-29
Berk H
e
ss
C
orrect vector check of gmx
c
heck
commit
|
commitdiff
|
tree
2015-12-27
Berk H
e
ss
Reor
g
an
i
zed domdec initialization
commit
|
commitdiff
|
tree
2015-12-20
Berk Hess
Merg
e
release-5-1 into ma
s
ter
commit
|
commitdiff
|
tree
2015-12-19
Berk Hess
B
r
i
n
g p
e
rformance est
i
mation up
t
o date
commit
|
commitdiff
|
tree
2015-12-17
Berk Hess
Remo
v
ed topology pointers
f
rom DD stru
c
t
commit
|
commitdiff
|
tree
2015-12-16
B
e
rk Hes
s
A
dd on
e
element to stat
e
rvec a
r
ra
y
s
commit
|
commitdiff
|
tree
2015-12-12
Berk Hess
Removed
u
nused
mdrun
o
p
ti
o
n -
d
n
commit
|
commitdiff
|
tree
2015-12-11
Berk Hess
Fix bug
w
it
h
pull group weights
commit
|
commitdiff
|
tree
2015-12-07
Berk Hess
Moved pull params to mdtypes/pu
l
l
-param
s
.
h
commit
|
commitdiff
|
tree
2015-12-02
Berk Hes
s
I
n
cre
a
s
e
pdb chain ids
t
o
62 in output
commit
|
commitdiff
|
tree
2015-12-02
Be
r
k Hess
Refactored s
e
t_pb
c
_dd
commit
|
commitdiff
|
tree
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