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Remove unnecessary GPU checking code
2017-07-09
Berk Hess
Res
t
ructure the load ba
l
ancing
t
iming
commit
|
commitdiff
|
tree
2017-07-04
B
erk
H
ess
Unif
y
n
bn
x
n kern
e
l
dispatchers
commit
|
commitdiff
|
tree
2017-07-03
Berk Hess
R
e
move gmx
_
constexpr
commit
|
commitdiff
|
tree
2017-06-17
Berk Hess
A
d
d
tolerance to calc_verletbuf t
e
s
t
commit
|
commitdiff
|
tree
2017-06-12
Berk H
e
ss
Fix nu
l
l pointer
p
rint
i
n DD
commit
|
commitdiff
|
tree
2017-06-10
Berk
H
ess
Put rep
l
i
c
a exchange param
e
ter
s
in a struct
commit
|
commitdiff
|
tree
2017-06-09
B
er
k
Hess
R
e
p
l
a
c
e iso
b
y instead of
commit
|
commitdiff
|
tree
2017-06-08
B
e
rk Hess
Fix COM p
u
ll fo
r
ce
w
ith SD
commit
|
commitdiff
|
tree
2017-06-07
B
e
r
k
He
s
s
Av
o
id grompp charge w
a
rning with round
i
n
g
commit
|
commitdiff
|
tree
2017-06-04
Be
r
k Hess
Fix che
c
kpoint reading without energy hi
s
tory
commit
|
commitdiff
|
tree
2017-06-02
Berk Hess
Fix
initial
t
em
p
er
a
t
u
re repo
r
ting
commit
|
commitdiff
|
tree
2017-05-27
Berk Hess
Mad
e
duplicate ato
m
s
in bonde
d
s an error
commit
|
commitdiff
|
tree
2017-05-26
Berk Hess
Improve Verlet buf
f
er constraint esti
m
ate
commit
|
commitdiff
|
tree
2017-05-23
Berk Hess
Add conserved quantity for Beren
d
sen P-couple
commit
|
commitdiff
|
tree
2017-05-23
Berk He
s
s
Add conserved q
.
f
o
r
PR
and B
e
re
n
dsen T-couple
commit
|
commitdiff
|
tree
2017-05-23
Berk Hess
M
ake
DD setup obe
y
P
M
E restrictions
commit
|
commitdiff
|
tree
2017-05-22
B
erk
H
ess
Introduc
e
ObservablesHist
o
ry c
o
nt
a
i
ner
commit
|
commitdiff
|
tree
2017-05-16
Berk
Hess
F
ix co
n
f
out
.
gro with energ
y
minimization
commit
|
commitdiff
|
tree
2017-05-15
Berk
Hes
s
Fix
L
JPME + swit
c
h gromp
p
error
commit
|
commitdiff
|
tree
2017-05-14
Berk
H
ess
Fix bug
s
in double Simd4 impl
e
mentations
commit
|
commitdiff
|
tree
2017-04-21
Berk
H
ess
Fix
b
ug
s
i
n
dou
b
le AVX(2)_256 S
i
md4
commit
|
commitdiff
|
tree
2017-04-19
Ber
k
Hess
Fix unused SIMD
P
ME table k
e
rnel
commit
|
commitdiff
|
tree
2017-04-18
Berk He
s
s
Suppre
s
s
t
w
o co
m
pi
l
er warning
s
commit
|
commitdiff
|
tree
2017-03-16
Berk Hess
Replace
ins
t
ance of group by coo
r
d
in
p
u
ll
mdp docs
commit
|
commitdiff
|
tree
2017-03-14
Berk He
s
s
M
a
ke gromp
p
-r obligato
r
y
with posres
commit
|
commitdiff
|
tree
2017-02-28
Berk
Hess
A
dd lo
a
d
b
alance fra
c
tion t
o
DL
B
pri
n
t
commit
|
commitdiff
|
tree
2017-02-07
Berk Hes
s
Ad
d
mdp opti
o
n check wi
t
h decoupled mod
e
s
commit
|
commitdiff
|
tree
2017-02-02
Berk Hess
R
eall
y
fix array of c
o
m
plex in cro
s
s_corr
commit
|
commitdiff
|
tree
2017-02-02
Ber
k
Hess
Fi
x
array of complex in
cross_corr
commit
|
commitdiff
|
tree
2017-01-20
Berk
H
ess
D
isallow overwri
t
ing of dihedra
l
t
y
pe 9
commit
|
commitdiff
|
tree
2017-01-20
B
e
rk Hess
Only predict shells
w
ith velociti
e
s
commit
|
commitdiff
|
tree
2017-01-19
Berk H
e
ss
F
i
x
PME order and gr
i
d si
z
e che
c
k
s
commit
|
commitdiff
|
tree
2017-01-17
Berk Hess
C
orrect assert o
n
pme-order
commit
|
commitdiff
|
tree
2017-01-05
Be
r
k Hess
Fix f
l
at-bottom po
s
i
tion restrai
n
ts + DD + OpenMP
commit
|
commitdiff
|
tree
2016-12-14
Berk
Hess
Add bo
n
ded #thread r
u
ntime ch
e
ck
commit
|
commitdiff
|
tree
2016-12-08
B
erk Hess
Ma
d
e
mdrun -
p
force te
r
m
i
nate with
n
o
n-finite for
c
es
commit
|
commitdiff
|
tree
2016-11-24
Berk Hess
Chan
g
e spl
i
ne moduli calculation to double
commit
|
commitdiff
|
tree
2016-11-23
Berk H
e
s
s
Conve
r
t
energyhistory_t t
o
use std
:
:v
e
ctor
commit
|
commitdiff
|
tree
2016-11-23
Berk Hess
Us
e
templating in check
p
oint
.
cpp
commit
|
commitdiff
|
tree
2016-11-01
Berk Hess
Fix
t
i
m
e label print in
g
mx vanho
v
e
commit
|
commitdiff
|
tree
2016-10-29
Ber
k
He
s
s
Add gm
x
dump
opti
o
n for prin
t
ing parameters
commit
|
commitdiff
|
tree
2016-10-28
Be
r
k Hess
DLB can now
t
urn off, when slowe
r
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
F
ix
DLB
timing with CUDA and OpenCL
commit
|
commitdiff
|
tree
2016-10-15
B
e
r
k
H
ess
Mo
v
e
energyhistory_t ou
t
of t_state
commit
|
commitdiff
|
tree
2016-10-14
Berk Hess
Apply Berendsen P
-
c
ouple at nstpcouple s
t
eps
commit
|
commitdiff
|
tree
2016-10-13
Berk He
s
s
Extend mtop_lookup
.
h
commit
|
commitdiff
|
tree
2016-10-12
Berk Hes
s
F
i
xed excepti
o
n
in usused result
commit
|
commitdiff
|
tree
2016-10-12
Berk Hes
s
F
i
xed print bug in gmx wham
commit
|
commitdiff
|
tree
2016-10-12
B
e
rk
Hes
s
Refacto
r
NPT energy calculation
commit
|
commitdiff
|
tree
2016-10-12
Berk Hess
Re
s
t
r
uct
u
r
e
lea
p
-frog integrat
o
rs
commit
|
commitdiff
|
tree
2016-10-11
B
erk He
s
s
Speed up mtop_util a
t
om lookup
commit
|
commitdiff
|
tree
2016-10-08
Berk
Hess
Add rea
d
C
o
n
f
AndTopo
l
ogy
commit
|
commitdiff
|
tree
2016-10-07
Berk Hess
Changed fr->f
_
novirs
u
m
to Pad
d
edRVecVect
o
r
commit
|
commitdiff
|
tree
2016-10-01
Berk Hess
Fix
i
nput
r
ec in
i
tialization
in 4
t
o
ols
commit
|
commitdiff
|
tree
2016-09-29
Berk He
s
s
Use std::vector
in t_state
commit
|
commitdiff
|
tree
2016-09-29
Berk Hess
Add
f
lags fo
r
optio
n
al t_at
o
m
s
entries
commit
|
commitdiff
|
tree
2016-09-22
Berk Hess
Fix gcc warning
i
n
AlignedA
l
l
oc
a
tor
commit
|
commitdiff
|
tree
2016-09-20
Berk Hess
Remove state duplication in serial runs
commit
|
commitdiff
|
tree
2016-09-16
Be
r
k Hess
Fi
x
ed
unused variables in dom
d
ec
.
cpp
commit
|
commitdiff
|
tree
2016-09-16
B
er
k
Hes
s
Merge br
a
nch
release-2016
commit
|
commitdiff
|
tree
2016-09-16
Berk Hess
Made distance restraints work with thread
s
a
nd DD
commit
|
commitdiff
|
tree
2016-09-13
Ber
k
Hess
Moved expanded ens
e
mble history to pointer in t
_
state
commit
|
commitdiff
|
tree
2016-09-13
B
er
k
Hes
s
C
h
a
n
g
e ED and
s
wapstate to p
o
i
nters in t_state
commit
|
commitdiff
|
tree
2016-09-12
B
erk Hess
Add co
n
st to
thr
e
ad-MPI func
t
i
o
ns
commit
|
commitdiff
|
tree
2016-09-10
B
e
r
k Hes
s
Remo
v
e
continuation
fr
o
m
conve
r
t_tpr
commit
|
commitdiff
|
tree
2016-09-06
Berk Hess
F
i
x bug
with conjugate
-
gradient and Ope
n
MP
commit
|
commitdiff
|
tree
2016-09-06
B
e
rk Hess
Consolidate MD a
l
g
orithm atom
setup
commit
|
commitdiff
|
tree
2016-09-05
Berk Hess
Re-enable
f
lexible
constr
a
ints
wi
t
h DD
commit
|
commitdiff
|
tree
2016-09-04
Berk Hess
Merge branch relea
s
e-201
6
commit
|
commitdiff
|
tree
2016-09-03
Berk Hess
Clean
up PME f
l
ags v
a
riable use
commit
|
commitdiff
|
tree
2016-09-02
Be
r
k Hess
Merge branch release-5-
1
int
o
re
l
ease-
2
016
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
Fix Parri
n
ell
o
-Ra
h
ma
n
w
i
th nstpcou
p
le>1
commit
|
commitdiff
|
tree
2016-08-30
Berk Hess
M
ake vir
i
al r
e
producible
commit
|
commitdiff
|
tree
2016-08-27
Berk Hess
Reduce rounding
errors
in SETTLE
commit
|
commitdiff
|
tree
2016-08-24
Be
r
k H
e
ss
Fix
E
wald surfac
e
+3DC corr
e
ction
s
commit
|
commitdiff
|
tree
2016-08-24
B
e
rk Hess
Merge branch r
e
lease-5-1 in
t
o
r
e
leas
e
-2016
commit
|
commitdiff
|
tree
2016-08-23
Berk Hess
Remove variab
l
e precision gro writin
g
commit
|
commitdiff
|
tree
2016-08-17
Berk Hess
Fix
e
d o
p
e
ni
n
g o
f
wall table
files
commit
|
commitdiff
|
tree
2016-08-15
Berk Hess
Reduce FE pair-list memory usage
commit
|
commitdiff
|
tree
2016-08-10
Berk Hess
Fix dea
d
lo
c
k with thread-MPI
commit
|
commitdiff
|
tree
2016-08-09
Berk Hess
Fix twin-cutoff for GPU LJ pot-switch
commit
|
commitdiff
|
tree
2016-07-07
B
e
rk
Hess
Rela
x
pull PBC check
commit
|
commitdiff
|
tree
2016-07-05
Berk Hess
Add checks for too much me
m
ory in g_nmei
g
commit
|
commitdiff
|
tree
2016-07-03
Berk Hess
Add grom
p
p
check for
p
ull gro
u
p
commit
|
commitdiff
|
tree
2016-06-28
Ber
k
Hess
Properly reset CUDA application clocks
commit
|
commitdiff
|
tree
2016-06-27
Ber
k
Hess
U
s
e
sysconf
(
_SC_NPROCESSORS_ONLN)
commit
|
commitdiff
|
tree
2016-06-26
Ber
k
H
ess
Fix vsite bug wit
h
MPI+Open
M
P
commit
|
commitdiff
|
tree
2016-06-24
Ber
k
Hess
F
ix Verle
t
buffer
calc
u
lation
with nstl
i
s
t
=
1
commit
|
commitdiff
|
tree
2016-06-23
B
er
k
He
s
s
M
ore accurate GPU list s
p
litting
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
U
pdated OpenCLTOD
O
List
.
txt
commit
|
commitdiff
|
tree
2016-06-22
Be
r
k Hess
A
d
d nbnxn pair-l
i
st
r
ebalanc
i
ng
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Remove OpenMP overhead at high p
a
ral
l
e
l
ization
commit
|
commitdiff
|
tree
2016-06-22
Ber
k
Hes
s
C
orrect
GPU pair esti
m
ate f
o
r list
splitting
commit
|
commitdiff
|
tree
2016-06-21
Be
r
k H
e
ss
Fix
bug with fb
p
osres+MPI
+
Open
M
P
commit
|
commitdiff
|
tree
2016-06-20
Ber
k
Hess
Incr
e
ased
t
px
_
in
c
ompatibl
e
_
v
er
s
i
on t
o
30
commit
|
commitdiff
|
tree
2016-06-19
Berk Hes
s
Rem
o
ve warnings
on checkpo
i
nt m
i
s
match
commit
|
commitdiff
|
tree
2016-06-17
Berk H
e
ss
Rem
o
ve
s
td::thread::hardware_concu
r
renc
y
()
commit
|
commitdiff
|
tree
2016-06-14
Berk Hes
s
Fi
x
Ope
n
CL error
wi
t
h empty dom
a
i
ns
commit
|
commitdiff
|
tree
2016-06-13
Berk Hess
Handle co
n
straint erro
r
s wi
t
h EM
commit
|
commitdiff
|
tree
2016-06-07
Berk Hess
Fix data race in hwinfo with
thre
a
d
-
MPI
commit
|
commitdiff
|
tree
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