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Add const to thread-MPI functions
2016-09-12
B
erk He
s
s
Ad
d
const to thread-
M
PI functions
commit
|
commitdiff
|
tree
2016-09-10
Berk
Hess
Remove co
n
tinu
a
ti
o
n from convert_t
p
r
commit
|
commitdiff
|
tree
2016-09-06
Berk He
s
s
Consolidate
M
D algor
i
thm atom
setup
commit
|
commitdiff
|
tree
2016-09-04
Berk Hess
Me
r
ge branch r
e
l
e
ase-201
6
commit
|
commitdiff
|
tree
2016-09-03
B
e
rk He
s
s
Clean up PME flags variab
l
e use
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
M
e
rge bra
n
ch
release-5-1 into release-20
1
6
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
Fix Pa
r
rin
e
llo-Rahm
a
n with nstpcouple>
1
commit
|
commitdiff
|
tree
2016-08-30
B
e
rk Hess
Make v
i
ri
a
l
r
eproduc
i
ble
commit
|
commitdiff
|
tree
2016-08-27
Berk H
e
s
s
Reduce roun
d
ing errors in
SETTLE
commit
|
commitdiff
|
tree
2016-08-24
Berk Hes
s
Fix Ewald surfa
c
e+3DC corr
e
ctions
commit
|
commitdiff
|
tree
2016-08-24
B
e
rk Hess
Me
r
g
e branch re
l
ease-5-1 into
r
elease-201
6
commit
|
commitdiff
|
tree
2016-08-23
B
e
r
k Hess
Remove
v
ariable p
r
ecision gr
o
writing
commit
|
commitdiff
|
tree
2016-08-17
Berk Hess
Fixed opening of wall ta
b
le fi
l
es
commit
|
commitdiff
|
tree
2016-08-15
Berk
H
ess
Reduce F
E
pai
r
-list memory u
s
age
commit
|
commitdiff
|
tree
2016-08-10
B
e
rk He
s
s
F
i
x dea
d
lock
w
i
t
h threa
d
-MPI
commit
|
commitdiff
|
tree
2016-08-09
B
erk Hess
F
i
x
twi
n
-cutoff fo
r
GPU LJ pot-switch
commit
|
commitdiff
|
tree
2016-07-07
B
erk Hess
Rela
x
pull PBC chec
k
commit
|
commitdiff
|
tree
2016-07-05
Ber
k
Hess
A
dd checks
for too
m
uch memory in g_n
m
eig
commit
|
commitdiff
|
tree
2016-07-03
B
erk He
s
s
Ad
d
gro
m
p
p
ch
e
ck for pull grou
p
commit
|
commitdiff
|
tree
2016-06-28
Berk Hes
s
P
roperly
rese
t
CUD
A
application clocks
commit
|
commitdiff
|
tree
2016-06-27
Berk
H
e
s
s
U
s
e sysc
o
nf(_SC_NPROCESSORS_ON
L
N)
commit
|
commitdiff
|
tree
2016-06-26
Berk Hess
F
ix vsite bug with MPI+O
p
e
n
M
P
commit
|
commitdiff
|
tree
2016-06-24
Be
r
k Hess
F
ix
V
erlet bu
f
fer calculation wit
h
nstlist
=
1
commit
|
commitdiff
|
tree
2016-06-23
B
e
rk Hess
Mor
e
accurate GPU list
s
plit
t
in
g
commit
|
commitdiff
|
tree
2016-06-22
Berk H
e
ss
U
p
d
a
t
e
d OpenCL
T
ODO
L
i
s
t
.
txt
commit
|
commitdiff
|
tree
2016-06-22
Ber
k
H
e
s
s
Add nbnxn
p
air-list rebalancin
g
commit
|
commitdiff
|
tree
2016-06-22
B
e
rk Hess
Remove Ope
n
M
P o
v
erhead at h
i
gh paral
l
e
l
ization
commit
|
commitdiff
|
tree
2016-06-22
B
erk
H
ess
Correct
GPU pair est
i
mate for list split
t
ing
commit
|
commitdiff
|
tree
2016-06-21
Berk Hess
Fi
x
b
u
g
with f
b
posres+MPI+OpenMP
commit
|
commitdiff
|
tree
2016-06-20
Berk Hess
Increas
e
d tp
x
_incompatib
l
e
_version to 30
commit
|
commitdiff
|
tree
2016-06-19
B
e
r
k
Hess
Rem
o
ve war
n
ings on checkpoint mismatch
commit
|
commitdiff
|
tree
2016-06-17
Berk
H
ess
Remove std::th
r
ead::h
a
rdwa
r
e_
c
oncurrency()
commit
|
commitdiff
|
tree
2016-06-14
B
erk He
s
s
Fix OpenCL error with
e
mpty doma
i
ns
commit
|
commitdiff
|
tree
2016-06-13
B
e
rk Hess
Handle constraint errors
w
ith EM
commit
|
commitdiff
|
tree
2016-06-07
Be
r
k Hes
s
Fix
d
a
t
a
race
in hwinfo with
thread-MPI
commit
|
commitdiff
|
tree
2016-06-03
Berk Hess
Hand
l
e pa
r
t
ially
frozen
and constrained atoms
commit
|
commitdiff
|
tree
2016-05-31
Berk
Hess
Reposi
t
ion nbnxn
f
i
ller p
a
r
ticles
commit
|
commitdiff
|
tree
2016-05-31
Berk
H
e
ss
A
v
oi
d
num
e
ri
c
al over
f
low wit
h
overlapping atoms
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Add
check for fin
i
te ene
r
g
i
es
commit
|
commitdiff
|
tree
2016-05-30
Berk Hess
Add gro
m
pp c
h
eck for un
b
ound atoms
commit
|
commitdiff
|
tree
2016-05-23
Berk He
s
s
Fix
b
u
g
in
v
-
r
es
c
al
e
thermostat
&
r
e
plica exchange
commit
|
commitdiff
|
tree
2016-05-10
Berk Hess
O
ptimized th
e
v
site
t
hreading
commit
|
commitdiff
|
tree
2016-05-10
Ber
k
Hess
F
i
x
CUDA shme
m
bug
commit
|
commitdiff
|
tree
2016-05-10
Berk Hes
s
Suppor
t
cm
a
p
with QMMM
commit
|
commitdiff
|
tree
2016-05-08
B
e
r
k
Hess
Update mdrun te
r
minatio
n
inf
o
commit
|
commitdiff
|
tree
2016-05-06
Berk Hess
Ope
n
M
P par
a
llelization for pull
commit
|
commitdiff
|
tree
2016-04-20
Berk Hess
Fix pull legend with
external
potential
commit
|
commitdiff
|
tree
2016-04-19
B
e
rk
H
ess
Allo
w
r
c
o
ul
o
mb>rvdw with PME
commit
|
commitdiff
|
tree
2016-04-19
Berk
H
ess
Broad
c
ast pull
e
xternal potenti
a
l pr
o
v
i
d
er stri
n
g
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Fix gmx hbo
n
d group
over
l
a
p
c
h
e
ck
commit
|
commitdiff
|
tree
2016-04-14
Ber
k
Hess
Add QMMM checks
commit
|
commitdiff
|
tree
2016-04-03
Be
r
k Hess
Correct nrdf fo
r
1D/2D
s
yste
m
s
commit
|
commitdiff
|
tree
2016-03-31
Be
r
k
H
e
ss
Fix includes in readpull
.
cpp
commit
|
commitdiff
|
tree
2016-03-31
B
erk Hess
Add option for ex
t
ernal pull pote
n
tial
commit
|
commitdiff
|
tree
2016-03-30
Be
r
k
Hess
Correct mdrun tMPI (non-)pa
r
allel
error message
commit
|
commitdiff
|
tree
2016-03-26
B
erk Hess
A
d
d real/SIMD template for LJ-14 pairs
commit
|
commitdiff
|
tree
2016-03-22
Berk Hess
Avoid assertion fail
u
r
e
in pme_loadbal_do
commit
|
commitdiff
|
tree
2016-03-22
Ber
k
Hess
Mak
e
g
m
x vanhove work without PB
C
commit
|
commitdiff
|
tree
2016-03-22
B
erk
H
e
ss
LJ combination rule kernels for
C
UDA
commit
|
commitdiff
|
tree
2016-03-21
Ber
k
Hess
Mo
v
ed
p
ull
i
nitialization back to mdrunne
r
commit
|
commitdiff
|
tree
2016-03-18
B
e
rk Hess
Fix non-normalization of
FFT auto
c
orr
commit
|
commitdiff
|
tree
2016-03-14
Berk He
s
s
Remove
r
estriction on dihdraltypes order
commit
|
commitdiff
|
tree
2016-03-12
B
e
rk Hess
Split off Ferm
i
ke
r
nel from CUDA kernel
commit
|
commitdiff
|
tree
2016-03-09
Berk Hess
Fix
E
w
al
d
3DC
d
ip
o
le
w
ith Verlet scheme
commit
|
commitdiff
|
tree
2016-03-04
B
erk Hess
C
onvert
e
d
csettle() to use
r
eal/SimdR
e
al t
e
m
p
late
commit
|
commitdiff
|
tree
2016-03-03
Berk He
s
s
Use SIMD
transp
o
se
scatter
in bo
n
d
e
ds
commit
|
commitdiff
|
tree
2016-03-03
Berk Hess
Use rve
c
4 f
o
r listed
force buf
f
er
commit
|
commitdiff
|
tree
2016-02-27
Berk Hess
Remove epsfac fr
o
m GPU kernel inner-loo
p
s
commit
|
commitdiff
|
tree
2016-02-27
B
e
rk
Hess
Minor co
d
e r
e
order
i
ng
i
n
G
P
U
kernels
commit
|
commitdiff
|
tree
2016-02-26
Berk Hess
Fix compilatio
n
with S
i
md4Float, without Simd4Double
commit
|
commitdiff
|
tree
2016-02-19
B
e
rk He
s
s
Fix excessive list
splitti
n
g
commit
|
commitdiff
|
tree
2016-02-17
Berk Hess
Renamed nbnxn static co
n
st ints
commit
|
commitdiff
|
tree
2016-02-11
Berk He
s
s
Add SIMD version of pbc_dx_aiuc
commit
|
commitdiff
|
tree
2016-02-09
Berk Hess
Re
p
lace
d
nbnxn searc
h
+grid
s
i
md
macros
commit
|
commitdiff
|
tree
2016-02-07
Ber
k
Hess
F
i
x incorrect cmap parsing
commit
|
commitdiff
|
tree
2016-02-05
Berk Hess
Fix
incor
r
ect cmap parsing
commit
|
commitdiff
|
tree
2016-02-03
Berk Hess
Rep
l
aced literals in nbnxn lists
by in
t
s
commit
|
commitdiff
|
tree
2016-02-03
Berk
Hess
Fix mdrun removing Verlet buffer w
i
th EM
commit
|
commitdiff
|
tree
2016-02-03
Berk
H
e
s
s
F
i
x SETTLE error handling
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Ad
d
ed d
o
cumenta
t
i
o
n for pme grid i
n
dexing
commit
|
commitdiff
|
tree
2016-01-29
Berk
H
ess
Fix TPI i
g
n
o
ring PME mesh contributions
.
commit
|
commitdiff
|
tree
2016-01-29
Berk
Hess
Update -ntomp_pm
e
-np
m
e check
commit
|
commitdiff
|
tree
2016-01-29
B
erk Hess
Add che
c
k for
doubl
e
p
ertur
b
ation
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Fix LI
N
CS triangle con
s
tr
a
int thread issue
commit
|
commitdiff
|
tree
2016-01-28
B
e
r
k Hess
Update
p
a
ir-list buffer manual
commit
|
commitdiff
|
tree
2016-01-24
B
e
rk Hess
Fix exact conti
n
uatio
n
from non-e
n
ergy
s
t
eps
commit
|
commitdiff
|
tree
2016-01-24
Berk Hess
Fix energy file co
n
t
i
n
uation w
i
t
h md-vv
commit
|
commitdiff
|
tree
2016-01-24
Berk Hes
s
F
i
x ener
g
y averag
e
with co
n
tin
u
ation
commit
|
commitdiff
|
tree
2016-01-08
B
e
rk Hess
Fix PME load balancing
skip
p
ing a setup
commit
|
commitdiff
|
tree
2015-12-29
Be
r
k
H
es
s
Correct vector ch
e
ck of gmx ch
e
ck
commit
|
commitdiff
|
tree
2015-12-27
Berk H
e
ss
Reorganized
d
omd
e
c
initial
i
zation
commit
|
commitdiff
|
tree
2015-12-20
Berk
H
e
s
s
Merge release-5-1 int
o
m
aster
commit
|
commitdiff
|
tree
2015-12-19
B
e
rk H
e
ss
B
ring perfo
r
m
ance estimation up to date
commit
|
commitdiff
|
tree
2015-12-17
Berk
H
e
s
s
Removed to
p
ology pointers from DD st
r
uct
commit
|
commitdiff
|
tree
2015-12-16
Be
r
k
Hess
Add on
e
elemen
t
to st
a
te rv
e
c arr
a
ys
commit
|
commitdiff
|
tree
2015-12-12
Be
r
k Hess
Remo
v
ed unused mdrun option
-dn
commit
|
commitdiff
|
tree
2015-12-11
Berk Hess
Fix bug with
p
ull group wei
g
hts
commit
|
commitdiff
|
tree
2015-12-07
Berk
H
ess
Mov
e
d pul
l
params
t
o md
t
ypes/
p
ull-param
s
.
h
commit
|
commitdiff
|
tree
2015-12-02
B
erk Hess
Incr
e
ase pdb chai
n
ids to 62
i
n output
commit
|
commitdiff
|
tree
2015-12-02
B
erk
H
ess
R
efactore
d
set_pbc_dd
commit
|
commitdiff
|
tree
next