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Add const to thread-MPI functions
2016-09-12
B
e
rk Hess
Add
c
on
s
t to th
r
ead-MPI functions
commit
|
commitdiff
|
tree
2016-09-10
Berk H
e
s
s
R
emove continuat
i
on
from con
v
ert_tpr
commit
|
commitdiff
|
tree
2016-09-06
B
e
r
k
Hess
Con
s
olida
t
e MD algorithm
a
t
o
m setup
commit
|
commitdiff
|
tree
2016-09-04
Ber
k
Hess
Merge branch
r
elease
-
2
016
commit
|
commitdiff
|
tree
2016-09-03
Berk Hess
C
l
ean u
p
PME flags
v
a
r
iable u
s
e
commit
|
commitdiff
|
tree
2016-09-02
B
e
r
k
Hes
s
Merge branch release-
5
-
1 into release-20
1
6
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
Fix
P
arri
n
ello-Rahman with
nstpco
u
p
l
e
>1
commit
|
commitdiff
|
tree
2016-08-30
Berk He
s
s
M
a
k
e virial reproducible
commit
|
commitdiff
|
tree
2016-08-27
Berk He
s
s
R
e
duce rounding errors i
n
SET
T
L
E
commit
|
commitdiff
|
tree
2016-08-24
Be
r
k Hess
Fix Ewald surface+3
D
C
correcti
o
ns
commit
|
commitdiff
|
tree
2016-08-24
Ber
k
H
e
s
s
Merge
b
ranch release-5-1 into release
-
2016
commit
|
commitdiff
|
tree
2016-08-23
Berk
Hess
Remove variable precisio
n
g
r
o writing
commit
|
commitdiff
|
tree
2016-08-17
Berk
H
ess
Fixed op
e
n
i
ng of wal
l
tab
l
e
f
iles
commit
|
commitdiff
|
tree
2016-08-15
Berk Hess
Re
d
uce
FE pair-list memo
r
y usage
commit
|
commitdiff
|
tree
2016-08-10
Berk Hess
Fix deadlock with
t
hread-MPI
commit
|
commitdiff
|
tree
2016-08-09
Ber
k
Hess
Fix
t
win-cutoff f
o
r
G
PU LJ pot-switc
h
commit
|
commitdiff
|
tree
2016-07-07
Berk Hess
Relax
pull PBC chec
k
commit
|
commitdiff
|
tree
2016-07-05
Berk Hes
s
A
dd checks for too much memory in g_n
m
eig
commit
|
commitdiff
|
tree
2016-07-03
Berk Hess
Ad
d
g
rompp
c
heck
for pull gr
o
up
commit
|
commitdiff
|
tree
2016-06-28
Berk
H
e
s
s
Prop
e
rly r
e
set CU
D
A
a
pp
l
icatio
n
c
l
o
c
ks
commit
|
commitdiff
|
tree
2016-06-27
Berk
H
ess
Use syscon
f
(_SC_
N
PROCESS
O
RS_ONLN)
commit
|
commitdiff
|
tree
2016-06-26
Berk Hes
s
Fix vsite bug with MPI+OpenMP
commit
|
commitdiff
|
tree
2016-06-24
Berk Hess
Fix V
e
rl
e
t buffer ca
l
culation with nstli
s
t=1
commit
|
commitdiff
|
tree
2016-06-23
Berk Hess
Mo
r
e accurate GPU list
s
pli
t
ti
n
g
commit
|
commitdiff
|
tree
2016-06-22
Berk
H
ess
Updated Ope
n
CLTOD
O
L
i
s
t
.
t
x
t
commit
|
commitdiff
|
tree
2016-06-22
Berk Hes
s
Add nbnxn pair-
l
ist
re
b
alancing
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
R
emove
O
penMP overhea
d
a
t
hi
g
h parall
e
lization
commit
|
commitdiff
|
tree
2016-06-22
Berk
H
e
ss
Correct GP
U
pair estimate for list splitting
commit
|
commitdiff
|
tree
2016-06-21
B
er
k
Hess
Fix bug w
i
th fb
p
os
r
es+MPI
+
OpenMP
commit
|
commitdiff
|
tree
2016-06-20
Berk Hess
Increased
t
px_incompatib
l
e_v
e
rsi
o
n
t
o
3
0
commit
|
commitdiff
|
tree
2016-06-19
Berk Hess
R
e
m
ove warnin
g
s on c
h
e
ckpoint mismatch
commit
|
commitdiff
|
tree
2016-06-17
B
e
r
k Hess
Remov
e
st
d
::
t
hread::hardware_conc
u
r
rency()
commit
|
commitdiff
|
tree
2016-06-14
Be
r
k Hess
Fix
O
penC
L
er
r
or
with emp
t
y
d
o
m
a
ins
commit
|
commitdiff
|
tree
2016-06-13
Be
r
k
H
ess
Handle constraint errors wi
t
h EM
commit
|
commitdiff
|
tree
2016-06-07
Berk Hess
Fix data
race i
n
hwinfo with t
h
r
e
ad-MPI
commit
|
commitdiff
|
tree
2016-06-03
Berk Hess
H
andle partia
l
ly f
r
ozen and con
s
trained atoms
commit
|
commitdiff
|
tree
2016-05-31
B
e
rk H
e
ss
Reposition nbn
x
n fi
l
ler
p
a
rticles
commit
|
commitdiff
|
tree
2016-05-31
Berk
Hess
Avoid numerical overflow with ove
r
la
p
ping atoms
commit
|
commitdiff
|
tree
2016-05-31
Be
r
k Hess
Add c
h
eck for
f
inite energies
commit
|
commitdiff
|
tree
2016-05-30
Berk H
e
ss
A
d
d grompp check
for unbound
a
to
m
s
commit
|
commitdiff
|
tree
2016-05-23
Berk Hess
Fi
x
b
ug i
n
v-res
c
ale thermostat &
r
e
p
lica
exch
a
nge
commit
|
commitdiff
|
tree
2016-05-10
Berk
Hess
Optimized the
v
site threa
d
ing
commit
|
commitdiff
|
tree
2016-05-10
Berk Hess
Fix CUDA shmem bug
commit
|
commitdiff
|
tree
2016-05-10
B
erk Hes
s
Sup
p
ort cm
a
p with QMMM
commit
|
commitdiff
|
tree
2016-05-08
Berk Hess
Update mdrun terminatio
n
info
commit
|
commitdiff
|
tree
2016-05-06
Berk Hess
OpenMP parallel
i
zation for pull
commit
|
commitdiff
|
tree
2016-04-20
Berk Hess
Fix p
u
l
l legend with external potent
i
al
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
A
llow rcoulomb>rvdw
with PME
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Broadcast p
u
l
l externa
l
pote
n
tial provider string
commit
|
commitdiff
|
tree
2016-04-19
B
erk H
e
s
s
Fix g
m
x
hbond gr
o
u
p overla
p
check
commit
|
commitdiff
|
tree
2016-04-14
Berk Hes
s
Add QM
M
M checks
commit
|
commitdiff
|
tree
2016-04-03
Berk Hess
Correct nrdf fo
r
1D/2D
s
yste
m
s
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
Fix includes in readpull
.
cpp
commit
|
commitdiff
|
tree
2016-03-31
Ber
k
Hess
Add optio
n
for extern
a
l pull potential
commit
|
commitdiff
|
tree
2016-03-30
B
e
rk Hess
Correct
mdrun tMP
I
(non
-
)parallel
e
r
ror message
commit
|
commitdiff
|
tree
2016-03-26
Berk Hess
Add
real/SIMD temp
l
ate for LJ-
1
4 pair
s
commit
|
commitdiff
|
tree
2016-03-22
Be
r
k Hess
A
void a
s
sertion failure in pm
e
_lo
a
db
a
l_d
o
commit
|
commitdiff
|
tree
2016-03-22
Ber
k
Hess
M
ake gmx
v
a
n
hove work without
P
BC
commit
|
commitdiff
|
tree
2016-03-22
Ber
k
H
ess
LJ combination rule
kernel
s
for CUDA
commit
|
commitdiff
|
tree
2016-03-21
Berk
Hes
s
Moved pull initializati
o
n bac
k
to mdrunner
commit
|
commitdiff
|
tree
2016-03-18
B
e
rk Hess
Fix
n
o
n-normalization
o
f FF
T
auto
c
orr
commit
|
commitdiff
|
tree
2016-03-14
Berk Hes
s
R
e
move restriction on dihdralt
y
pes ord
e
r
commit
|
commitdiff
|
tree
2016-03-12
Berk
Hes
s
Split of
f
Fermi
k
ernel fr
o
m C
U
DA kernel
commit
|
commitdiff
|
tree
2016-03-09
B
erk Hess
Fix Ewald 3DC dipole with Verl
e
t
sch
e
me
commit
|
commitdiff
|
tree
2016-03-04
Berk
H
es
s
C
o
n
ve
r
ted cse
t
tle(
)
to u
s
e real
/
S
i
md
R
ea
l
template
commit
|
commitdiff
|
tree
2016-03-03
Berk
Hess
U
s
e SIMD t
r
a
nspose scatter
in bondeds
commit
|
commitdiff
|
tree
2016-03-03
Berk Hess
Use rvec4 for li
s
te
d
force buffer
commit
|
commitdiff
|
tree
2016-02-27
B
e
rk Hess
Remove e
p
sfac from GPU kernel i
n
ner-loo
p
s
commit
|
commitdiff
|
tree
2016-02-27
Ber
k
Hess
Minor c
o
de reor
d
ering in
GPU kern
e
l
s
commit
|
commitdiff
|
tree
2016-02-26
Berk Hess
Fix comp
i
lation with Simd4Float, w
i
tho
u
t Simd4Doubl
e
commit
|
commitdiff
|
tree
2016-02-19
Berk
H
ess
Fix excessive list sp
l
itting
commit
|
commitdiff
|
tree
2016-02-17
Berk Hess
Renamed nb
n
xn stati
c
const ints
commit
|
commitdiff
|
tree
2016-02-11
Berk Hess
Add
SIMD version of pbc_dx_aiuc
commit
|
commitdiff
|
tree
2016-02-09
Berk Hess
Replaced n
b
nxn se
a
r
ch+gr
i
d simd ma
c
ros
commit
|
commitdiff
|
tree
2016-02-07
Berk Hess
Fix incorrect cmap
parsing
commit
|
commitdiff
|
tree
2016-02-05
B
erk Hess
Fix i
n
corr
e
ct cmap p
a
rsing
commit
|
commitdiff
|
tree
2016-02-03
Be
r
k Hess
Replaced litera
l
s in nbn
x
n lists by ints
commit
|
commitdiff
|
tree
2016-02-03
Berk Hes
s
Fix mdr
u
n
r
emovin
g
Verlet buffer wi
t
h EM
commit
|
commitdiff
|
tree
2016-02-03
Be
r
k Hess
Fix S
E
T
TLE
error hand
l
ing
commit
|
commitdiff
|
tree
2016-01-29
Berk H
e
ss
Added
d
ocu
m
e
n
ta
t
ion for pm
e
g
rid indexin
g
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Fix
T
PI ig
n
oring PME me
s
h
contr
i
bu
t
io
n
s
.
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Update -nto
m
p_pme -
n
pme
chec
k
commit
|
commitdiff
|
tree
2016-01-29
Berk
H
ess
Add check for double
perturbation
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
F
ix LINCS
tria
n
gle
c
o
nstra
i
nt thread issue
commit
|
commitdiff
|
tree
2016-01-28
Ber
k
Hess
U
p
date
pa
i
r-l
i
st buf
f
er manual
commit
|
commitdiff
|
tree
2016-01-24
Berk Hess
Fi
x
exa
c
t continuation from
no
n
-en
e
rgy st
e
ps
commit
|
commitdiff
|
tree
2016-01-24
Berk Hess
F
ix ener
g
y
f
i
l
e
continuation with md-vv
commit
|
commitdiff
|
tree
2016-01-24
Berk Hess
F
ix energy
averag
e
with continuation
commit
|
commitdiff
|
tree
2016-01-08
Berk
H
ess
Fix PME
load balancing skip
p
ing a s
e
tup
commit
|
commitdiff
|
tree
2015-12-29
Berk
Hess
Correct vector check of gmx check
commit
|
commitdiff
|
tree
2015-12-27
B
erk Hess
Reorganized
domd
e
c i
n
itial
i
zat
i
on
commit
|
commitdiff
|
tree
2015-12-20
Ber
k
H
e
ss
Merge release-5-1 into mast
e
r
commit
|
commitdiff
|
tree
2015-12-19
Berk
H
ess
B
ring perform
a
nce e
s
ti
m
ati
o
n up to date
commit
|
commitdiff
|
tree
2015-12-17
Berk Hess
Removed topol
o
gy
p
ointers from DD s
t
ruct
commit
|
commitdiff
|
tree
2015-12-16
Berk Hess
Add one element to state rvec
arrays
commit
|
commitdiff
|
tree
2015-12-12
Ber
k
Hess
Removed unused mdrun op
t
io
n
-dn
commit
|
commitdiff
|
tree
2015-12-11
Berk
H
ess
F
i
x
b
ug
w
ith pull g
r
ou
p
weights
commit
|
commitdiff
|
tree
2015-12-07
B
erk H
e
ss
M
o
ved pu
l
l params t
o
mdtypes/pull-params
.
h
commit
|
commitdiff
|
tree
2015-12-02
Berk
H
ess
Inc
r
e
a
se pdb
c
hain ids to
62 in o
u
tput
commit
|
commitdiff
|
tree
2015-12-02
Berk Hes
s
Refactored set_pbc_dd
commit
|
commitdiff
|
tree
next