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Test clang on ARM in nightly matrix
2017-11-02
Ber
k
Hess
F
i
x
E
kin at step 0
w
ith COM
r
e
m
ova
l
commit
|
commitdiff
|
tree
2017-11-02
Berk He
s
s
Add mis
s
ing Ewald c
o
rrection
f
or pm
e
-user
commit
|
commitdiff
|
tree
2017-10-30
Berk Hess
Remov
e
u
n
u
sed si
g
n
parameter from dih_angle()
commit
|
commitdiff
|
tree
2017-10-29
B
e
r
k
H
e
ss
Remov
e
inc
o
rrect comm
e
nt f
o
r CHARMM tips3
p
commit
|
commitdiff
|
tree
2017-10-24
Berk Hess
Fix gmx check for tprs with di
f
ferent
#
atom
s
commit
|
commitdiff
|
tree
2017-10-23
B
e
rk Hess
Fi
x
i
nc
o
rrect dV/dl
a
mbda for w
a
lls
commit
|
commitdiff
|
tree
2017-10-21
Berk Hess
Merge "Merge branch rel
e
ase
-
2016"
commit
|
commitdiff
|
tree
2017-10-20
Berk Hess
Fix warnin
g
for confout with p
e
riodic molecules
commit
|
commitdiff
|
tree
2017-10-18
B
erk Hes
s
Made CUDA PME text
u
re refere
n
ce conditional
commit
|
commitdiff
|
tree
2017-10-15
Berk Hess
I
m
prove vsite parallel che
c
k
i
ng
commit
|
commitdiff
|
tree
2017-10-12
B
e
rk Hess
Sim
p
lify vir
i
al handling
commit
|
commitdiff
|
tree
2017-10-11
Berk Hess
Disable A
R
M Ne
o
n nativ
e
rsqrt iteration
commit
|
commitdiff
|
tree
2017-10-06
B
e
rk Hess
A
d
d accelerati
o
n
correc
t
ion VCM mode
commit
|
commitdiff
|
tree
2017-10-06
B
e
rk H
e
s
s
Fix max_size(
)
in
a
l
l
ocato
r
.
h
commit
|
commitdiff
|
tree
2017-10-06
Ber
k
Hess
Add
S
IMD intrinsics version of simple updat
e
commit
|
commitdiff
|
tree
2017-10-06
Berk H
e
ss
Improve PaddedRVecV
e
ctor
r
esizin
g
commit
|
commitdiff
|
tree
2017-10-05
Be
r
k Hess
Make
SIM
D
ambiguous test
w
o
rk with
floa
t
/double o
n
ly
commit
|
commitdiff
|
tree
2017-10-04
B
e
r
k
H
ess
Remo
v
e a force
buffer argument
f
rom I
F
orceProvi
d
er
commit
|
commitdiff
|
tree
2017-10-03
Berk Hess
Move calling
o
f speci
a
l f
o
rce functions
commit
|
commitdiff
|
tree
2017-10-02
Berk He
s
s
Remove hybrid gpu+cpu nonbond
e
d mode
commit
|
commitdiff
|
tree
2017-09-25
Berk He
s
s
Put
r
e
ru
n
s
tate preparati
o
n in
a f
u
nction
commit
|
commitdiff
|
tree
2017-09-25
Berk H
e
ss
Set glo
b
al
s
tate
o
n
m
aste
r
rank only
commit
|
commitdiff
|
tree
2017-09-23
Berk
H
es
s
Fix grompp with
A
ndersen
m
a
s
sive
a
nd n
o
COM
r
emoval
commit
|
commitdiff
|
tree
2017-09-20
B
e
r
k He
s
s
Change nbnxn indexing
to te
m
plates
commit
|
commitdiff
|
tree
2017-09-15
Berk Hess
R
emove nb-pa
r
a
m
e
ters fro
m
t_forcerec
commit
|
commitdiff
|
tree
2017-09-14
Be
r
k Hess
Fix nbnxn SI
M
D 2xNN PM
E
tabulated kernel
commit
|
commitdiff
|
tree
2017-09-12
Berk Hess
Fix exception in SI
M
D
LJ PME solve
commit
|
commitdiff
|
tree
2017-09-12
Berk
Hess
Do not pass state
t
o init_replica_e
x
change
commit
|
commitdiff
|
tree
2017-09-11
Berk Hess
Fix PBC bugs in
the swap
c
ode
commit
|
commitdiff
|
tree
2017-09-09
B
er
k
H
e
s
s
Avoid inf in SI
M
D
double
sqrt()
commit
|
commitdiff
|
tree
2017-09-07
Berk Hess
F
i
x
FE
P
stat
e
with
r
e
r
un
commit
|
commitdiff
|
tree
2017-09-04
Berk Hess
Fi
x
two nbnxn search inde
x
ing bugs
commit
|
commitdiff
|
tree
2017-09-04
Berk Hess
Consolidate archite
c
ture boolean
s
commit
|
commitdiff
|
tree
2017-09-03
Be
r
k Hess
Put mdrun options in structs
commit
|
commitdiff
|
tree
2017-09-02
Berk Hess
Put all do
m
dec options
i
n a stru
c
t
commit
|
commitdiff
|
tree
2017-09-02
B
erk Hess
Fix mdru
n
-nb op
t
ion pointer
commit
|
commitdiff
|
tree
2017-09-01
Berk
Hess
Fix md
r
un -nb
o
p
tion pointer
commit
|
commitdiff
|
tree
2017-08-29
Be
r
k Hess
Make
p
ull potential
r
egi
s
tr
a
tion thread-safe
commit
|
commitdiff
|
tree
2017-08-29
Be
r
k
H
e
ss
Set d
e
faul
t
GMX_OPEN
M
P_MAX_THREADS to 64
commit
|
commitdiff
|
tree
2017-08-28
B
e
rk H
e
ss
Av
o
i
d bonded forces loops/timers
o
n
i
np
u
ts wit
h
n
o
.
.
.
commit
|
commitdiff
|
tree
2017-08-22
Berk Hess
Enable dyna
m
ic pair
l
ist
pruning
commit
|
commitdiff
|
tree
2017-08-18
Berk
H
ess
Ad
d
CPU reference and SIMD pruning kernels
commit
|
commitdiff
|
tree
2017-08-16
Berk Hess
Add
d
y
n
amic pair-li
s
t pruning framework
commit
|
commitdiff
|
tree
2017-08-16
B
e
rk Hess
Clean
up nbnxn clu
s
ter pair addition
code
commit
|
commitdiff
|
tree
2017-08-15
Be
r
k Hes
s
Add O
p
enMP fo
r
or
i
entation res
t
raints
commit
|
commitdiff
|
tree
2017-08-15
Berk Hess
Use graph with ori
e
nt
a
tion restraints
commit
|
commitdiff
|
tree
2017-08-12
Berk Hess
Remove loop over all at
o
ms
in init_m
d
atoms
commit
|
commitdiff
|
tree
2017-08-03
Be
r
k Hess
Fix orientation restraint r
e
fer
e
n
ce
commit
|
commitdiff
|
tree
2017-08-03
Berk
H
ess
Add chec
k
f
o
r nr o
f
orientation restraints
commit
|
commitdiff
|
tree
2017-08-03
Berk H
e
ss
Fix
b
ugs with or
i
en
t
atio
n
r
estraints
commit
|
commitdiff
|
tree
2017-08-02
Be
r
k
He
s
s
Clea
n
u
p
m
at
r
i
x inversi
o
n
commit
|
commitdiff
|
tree
2017-08-02
Be
r
k Hess
Fix or
i
entation
r
estra
i
nt ref
e
rence
commit
|
commitdiff
|
tree
2017-08-02
Berk Hess
Make lo
o
p variable
s
i
n orires
.
c
pp lo
c
a
l
commit
|
commitdiff
|
tree
2017-08-02
Berk Hess
A
dd check for nr of or
i
entatio
n
restr
a
ints
commit
|
commitdiff
|
tree
2017-07-25
Ber
k
Hess
Fix bu
g
s with orienta
t
i
o
n restr
a
ints
commit
|
commitdiff
|
tree
2017-07-09
Berk Hess
R
estructu
r
e
t
he load balancing timing
commit
|
commitdiff
|
tree
2017-07-04
Berk Hess
U
n
i
f
y nbnx
n
k
erne
l
dispatch
e
rs
commit
|
commitdiff
|
tree
2017-07-03
Berk Hess
Rem
o
ve gmx_con
s
texp
r
commit
|
commitdiff
|
tree
2017-06-17
Ber
k
He
s
s
A
d
d tolerance to cal
c
_
v
erletbu
f
test
commit
|
commitdiff
|
tree
2017-06-12
Berk Hess
Disable
PME t
u
ning with the group sch
e
me
commit
|
commitdiff
|
tree
2017-06-12
Berk Hess
Fix null p
o
inter print in DD
commit
|
commitdiff
|
tree
2017-06-10
B
e
rk Hess
P
ut
repli
c
a exchang
e
parameters in a
s
t
r
uct
commit
|
commitdiff
|
tree
2017-06-09
Berk Hess
Replace iso by
i
nstead of
commit
|
commitdiff
|
tree
2017-06-08
Berk Hess
Fix COM pul
l
f
orce with SD
commit
|
commitdiff
|
tree
2017-06-07
Berk H
e
ss
Av
o
id grompp ch
a
rg
e
warning with r
o
unding
commit
|
commitdiff
|
tree
2017-06-04
Berk
Hess
Fix
c
heckpoint reading without ene
r
gy
history
commit
|
commitdiff
|
tree
2017-06-02
B
erk Hess
Fix initial
t
empe
r
ature report
i
ng
commit
|
commitdiff
|
tree
2017-05-27
Berk He
s
s
Mad
e
d
u
p
l
icate atoms i
n
bond
e
ds an
e
r
r
or
commit
|
commitdiff
|
tree
2017-05-26
Berk Hess
Improve
V
erlet buffer co
n
s
traint
estimate
commit
|
commitdiff
|
tree
2017-05-23
Berk Hess
Add
c
o
nser
v
ed quan
t
it
y
for
Berendsen
P-
c
ouple
commit
|
commitdiff
|
tree
2017-05-23
Berk Hess
Add
c
o
nserved q
.
for PR an
d
Berendsen T-couple
commit
|
commitdiff
|
tree
2017-05-23
Berk Hess
Make
D
D
s
etup obey PME restrictio
n
s
commit
|
commitdiff
|
tree
2017-05-22
Berk Hess
Introduce Observabl
e
sHistory
container
commit
|
commitdiff
|
tree
2017-05-16
Berk Hess
Fix conf
o
ut
.
gro w
i
th
energy minimiza
t
i
o
n
commit
|
commitdiff
|
tree
2017-05-15
Berk He
s
s
F
i
x
LJPME +
switch grompp err
o
r
commit
|
commitdiff
|
tree
2017-05-14
Berk He
s
s
F
i
x
b
ugs in double Simd4 imp
l
ementations
commit
|
commitdiff
|
tree
2017-04-21
B
e
r
k Hes
s
Fix bugs in double AVX(2)_256 Simd4
commit
|
commitdiff
|
tree
2017-04-19
B
erk Hess
Fix
unused SIMD P
M
E table
k
ern
e
l
commit
|
commitdiff
|
tree
2017-04-18
Berk Hess
Suppress
t
wo comp
i
le
r
warnings
commit
|
commitdiff
|
tree
2017-03-16
Berk Hess
Replace
i
n
stance of
g
roup
b
y
coord in pull mdp docs
commit
|
commitdiff
|
tree
2017-03-14
B
e
rk
H
ess
M
ake grompp -r
o
b
l
igatory with posres
commit
|
commitdiff
|
tree
2017-02-28
B
e
rk Hess
Add load
balance fraction
to
DLB p
r
int
commit
|
commitdiff
|
tree
2017-02-07
Berk Hess
Add mdp opti
o
n check
w
ith
deco
u
pled modes
commit
|
commitdiff
|
tree
2017-02-02
B
e
r
k Hess
Rea
l
ly fix array of comple
x
in
c
ros
s
_cor
r
commit
|
commitdiff
|
tree
2017-02-02
Berk
Hess
Fix array of compl
e
x in
c
ros
s
_corr
commit
|
commitdiff
|
tree
2017-01-20
Berk Hess
Disallow
overwr
i
ting
o
f dihedral type 9
commit
|
commitdiff
|
tree
2017-01-20
B
erk Hess
O
n
l
y predict shells with vel
o
citi
e
s
commit
|
commitdiff
|
tree
2017-01-19
Be
r
k Hes
s
Fix PME
o
rder and grid size checks
commit
|
commitdiff
|
tree
2017-01-17
Berk Hess
Corre
c
t assert
o
n
p
m
e-order
commit
|
commitdiff
|
tree
2017-01-05
Berk
Hess
F
i
x
flat-bottom p
o
s
i
t
i
on restraints
+ DD + OpenMP
commit
|
commitdiff
|
tree
2016-12-14
Berk Hess
A
dd bonded
#t
h
read run
t
im
e
chec
k
commit
|
commitdiff
|
tree
2016-12-08
B
e
rk Hess
Made mdrun
-pfo
r
c
e
terminate with non-f
i
n
i
te forces
commit
|
commitdiff
|
tree
2016-11-24
Berk Hes
s
Ch
a
nge spline modul
i
calc
u
lation t
o
d
ou
b
l
e
commit
|
commitdiff
|
tree
2016-11-23
Berk Hess
Conver
t
energyhistory_t
to use std::vector
commit
|
commitdiff
|
tree
2016-11-23
Berk Hess
Use templating in
check
p
oint
.
c
pp
commit
|
commitdiff
|
tree
2016-11-01
Berk Hess
Fix ti
m
e l
a
bel print in
g
mx vanhove
commit
|
commitdiff
|
tree
2016-10-29
Berk Hess
Add gmx dump opt
i
on for print
i
ng para
m
eters
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
DLB can
now turn off, when s
l
o
w
er
commit
|
commitdiff
|
tree
2016-10-28
B
erk Hess
Fix DLB timing with CUDA and OpenCL
commit
|
commitdiff
|
tree
2016-10-15
B
e
rk Hess
Move energ
y
history_t ou
t
of t_state
commit
|
commitdiff
|
tree
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