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Detect AVX-512 FMA units to choose best SIMD
2017-11-24
Berk Hess
L
i
mit
S
MT with PM
E
on GPU
commit
|
commitdiff
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tree
2017-11-23
Berk H
e
ss
Update no
t
e in manual
o
n SD
commit
|
commitdiff
|
tree
2017-11-23
Berk Hess
Cor
r
e
c
t PM
E
GPU timing namin
g
commit
|
commitdiff
|
tree
2017-11-20
Be
r
k Hess
Prevent PME tuning
excessi
v
e
g
rid
s
caling
commit
|
commitdiff
|
tree
2017-11-19
Berk Hess
Add SIMD for AWH
commit
|
commitdiff
|
tree
2017-11-16
Berk Hess
A
l
so print 1x1 p
a
ir-list setup to log
commit
|
commitdiff
|
tree
2017-11-02
Ber
k
Hess
F
i
x Ekin at step 0 with COM removal
commit
|
commitdiff
|
tree
2017-11-02
Berk Hess
Add missing Ewald c
o
rrection for pm
e
-us
e
r
commit
|
commitdiff
|
tree
2017-10-30
Berk Hess
Remove unused sign parameter
f
rom dih_angle
(
)
commit
|
commitdiff
|
tree
2017-10-29
Berk
Hess
Remove incorrect comme
n
t
f
o
r
CHARM
M
t
ip
s
3p
commit
|
commitdiff
|
tree
2017-10-24
Berk He
s
s
Fix gmx ch
e
ck f
o
r
tprs with di
f
fer
e
nt #a
t
o
ms
commit
|
commitdiff
|
tree
2017-10-23
Ber
k
Hess
F
ix
i
ncor
r
ect dV/d
l
ambda for walls
commit
|
commitdiff
|
tree
2017-10-21
Berk
Hess
M
erge
"Me
r
ge branch release-2016"
commit
|
commitdiff
|
tree
2017-10-20
B
e
r
k
Hess
Fix
w
arning for confout
w
i
t
h per
i
odic
molecules
commit
|
commitdiff
|
tree
2017-10-18
Berk H
e
ss
Made CUDA PME textur
e
refer
e
nce co
n
d
i
tional
commit
|
commitdiff
|
tree
2017-10-15
Ber
k
Hess
Impro
v
e vsite parallel c
h
ecking
commit
|
commitdiff
|
tree
2017-10-12
B
erk
Hess
Simpli
f
y vi
r
ial hand
l
in
g
commit
|
commitdiff
|
tree
2017-10-11
B
erk Hess
Disable
ARM Neon native rsqrt iteration
commit
|
commitdiff
|
tree
2017-10-06
Berk Hess
A
d
d acceleration correct
i
on
VCM mo
d
e
commit
|
commitdiff
|
tree
2017-10-06
Berk Hess
F
ix max_size() in all
o
cator
.
h
commit
|
commitdiff
|
tree
2017-10-06
Berk Hess
A
d
d
SI
M
D intrinsics v
e
r
s
ion o
f
simple update
commit
|
commitdiff
|
tree
2017-10-06
Be
r
k Hess
Improve PaddedRVecVector
resizing
commit
|
commitdiff
|
tree
2017-10-05
Berk
H
ess
Make SIMD ambiguous tes
t
work with f
l
oat/double only
commit
|
commitdiff
|
tree
2017-10-04
B
erk Hess
Remove a
f
o
rce buff
e
r argument from
IForceProvider
commit
|
commitdiff
|
tree
2017-10-03
B
erk H
e
s
s
M
o
ve calling of special force functions
commit
|
commitdiff
|
tree
2017-10-02
B
e
rk H
e
ss
Remove h
y
brid gpu
+
cpu nonbo
n
ded mode
commit
|
commitdiff
|
tree
2017-09-25
B
erk
H
e
ss
Put reru
n
s
t
ate preparation in a function
commit
|
commitdiff
|
tree
2017-09-25
Be
r
k Hess
Set
glob
a
l state o
n
m
aster rank only
commit
|
commitdiff
|
tree
2017-09-23
Berk Hes
s
Fix
grompp
with Ander
s
en massive and no COM re
m
o
v
al
commit
|
commitdiff
|
tree
2017-09-20
B
erk Hess
Change nbnxn indexi
n
g to templates
commit
|
commitdiff
|
tree
2017-09-15
Berk Hess
R
emove nb-parameters from t_f
o
rcerec
commit
|
commitdiff
|
tree
2017-09-14
Ber
k
Hess
Fix nbnxn SIMD 2xNN PME tabulated ker
n
el
commit
|
commitdiff
|
tree
2017-09-12
Berk H
e
ss
Fix exception
i
n S
I
MD LJ PM
E
solve
commit
|
commitdiff
|
tree
2017-09-12
B
e
rk Hess
Do not
pa
s
s
s
tate to init_replic
a
_
exchan
g
e
commit
|
commitdiff
|
tree
2017-09-11
Berk
Hess
Fi
x
PBC bugs in the swap code
commit
|
commitdiff
|
tree
2017-09-09
Berk
H
e
ss
Avoid
i
nf
i
n
SIMD double sqrt()
commit
|
commitdiff
|
tree
2017-09-07
Berk Hess
Fix FEP
s
tat
e
wi
t
h r
e
r
un
commit
|
commitdiff
|
tree
2017-09-04
Berk
H
e
ss
Fi
x
two nbnxn search ind
e
xin
g
bug
s
commit
|
commitdiff
|
tree
2017-09-04
Berk Hess
Cons
o
l
i
d
a
te architectur
e
boole
a
ns
commit
|
commitdiff
|
tree
2017-09-03
Be
r
k
Hess
Put
mdrun options in
s
tructs
commit
|
commitdiff
|
tree
2017-09-02
Berk H
e
s
s
Put all d
o
md
e
c optio
n
s in a s
t
r
u
ct
commit
|
commitdiff
|
tree
2017-09-02
Berk
H
ess
Fix mdrun -nb opt
i
on pointer
commit
|
commitdiff
|
tree
2017-09-01
Berk Hess
Fix
mdru
n
-nb option pointer
commit
|
commitdiff
|
tree
2017-08-29
Be
r
k Hess
Mak
e
pull potenti
a
l regis
t
ration thread
-
s
a
fe
commit
|
commitdiff
|
tree
2017-08-29
Berk H
e
s
s
Set default
GMX_OPENMP_M
A
X_THREADS
t
o
6
4
commit
|
commitdiff
|
tree
2017-08-28
Berk Hess
Avoid bon
d
ed forces l
o
ops/timers on inputs
with no
.
.
.
commit
|
commitdiff
|
tree
2017-08-22
Berk Hess
E
nable dynamic
pair lis
t
pruning
commit
|
commitdiff
|
tree
2017-08-18
Berk Hess
Add CPU refere
n
ce and SIMD
prunin
g
kern
e
ls
commit
|
commitdiff
|
tree
2017-08-16
Berk He
s
s
Ad
d
dynamic pair-list pruning
f
r
a
mework
commit
|
commitdiff
|
tree
2017-08-16
Berk Hess
Clean up nbnxn c
l
uster pair ad
d
ition code
commit
|
commitdiff
|
tree
2017-08-15
Berk Hess
Add Open
M
P for o
r
ientation re
s
tr
a
int
s
commit
|
commitdiff
|
tree
2017-08-15
Berk Hess
U
se graph wi
t
h orienta
t
ion r
e
str
a
ints
commit
|
commitdiff
|
tree
2017-08-12
B
e
rk Hess
R
emove loop over all
atoms
i
n
in
i
t_md
a
toms
commit
|
commitdiff
|
tree
2017-08-03
Berk Hess
Fix orie
n
t
ation restra
i
nt reference
commit
|
commitdiff
|
tree
2017-08-03
Berk Hes
s
Add check for n
r
of orientation restraints
commit
|
commitdiff
|
tree
2017-08-03
Berk
Hess
Fix
bugs with orientation restraints
commit
|
commitdiff
|
tree
2017-08-02
Berk
Hess
Cl
e
an up ma
t
rix in
v
e
r
sio
n
commit
|
commitdiff
|
tree
2017-08-02
Ber
k
Hess
Fix orientation restraint refe
r
ence
commit
|
commitdiff
|
tree
2017-08-02
Berk Hess
Ma
k
e
loop va
r
iabl
e
s
in orires
.
cpp local
commit
|
commitdiff
|
tree
2017-08-02
Ber
k
Hess
Add check
f
o
r
n
r
of ori
e
n
tation restraints
commit
|
commitdiff
|
tree
2017-07-25
B
e
rk
Hess
Fi
x
bugs wit
h
orientation r
e
strain
t
s
commit
|
commitdiff
|
tree
2017-07-09
Berk
Hess
Restructure the load balan
c
ing ti
m
ing
commit
|
commitdiff
|
tree
2017-07-04
Ber
k
H
ess
Unify nbn
x
n kernel
d
i
spatchers
commit
|
commitdiff
|
tree
2017-07-03
Ber
k
Hess
Remo
v
e
gm
x
_constexpr
commit
|
commitdiff
|
tree
2017-06-17
B
erk Hess
Add to
l
e
r
ance to calc_ver
l
etbuf test
commit
|
commitdiff
|
tree
2017-06-12
B
erk Hess
Disable PME tuning with the group
s
che
m
e
commit
|
commitdiff
|
tree
2017-06-12
Berk Hess
F
ix null pointer prin
t
in DD
commit
|
commitdiff
|
tree
2017-06-10
Be
r
k Hess
Put replica exchang
e
p
a
rameters
in
a
struct
commit
|
commitdiff
|
tree
2017-06-09
B
erk Hess
Replace
i
s
o by in
s
tead of
commit
|
commitdiff
|
tree
2017-06-08
Berk Hess
F
i
x COM pull force with SD
commit
|
commitdiff
|
tree
2017-06-07
B
e
rk
Hess
Avoid gro
m
pp
charg
e
warning
with ro
u
nding
commit
|
commitdiff
|
tree
2017-06-04
Berk Hess
Fi
x
c
h
eckpo
i
n
t reading without energy history
commit
|
commitdiff
|
tree
2017-06-02
B
e
rk Hess
Fix initial temperature reporting
commit
|
commitdiff
|
tree
2017-05-27
Berk
H
e
s
s
Mad
e
dupl
i
cate atoms i
n
bonded
s
an error
commit
|
commitdiff
|
tree
2017-05-26
Be
r
k Hess
Improve Verlet buffer constraint estimate
commit
|
commitdiff
|
tree
2017-05-23
B
erk
Hes
s
A
d
d
co
n
se
r
ved
q
uantity for
B
ere
n
dsen P-couple
commit
|
commitdiff
|
tree
2017-05-23
Berk
H
ess
Add con
s
erved
q
.
for
P
R and Ber
e
ndsen T-couple
commit
|
commitdiff
|
tree
2017-05-23
Berk Hess
Mak
e
DD setup obey PME res
t
rictions
commit
|
commitdiff
|
tree
2017-05-22
Berk He
s
s
In
t
roduce O
b
s
ervablesHistory con
t
ai
n
er
commit
|
commitdiff
|
tree
2017-05-16
B
erk He
s
s
Fix
confout
.
g
r
o
w
ith energy minimiz
a
tion
commit
|
commitdiff
|
tree
2017-05-15
Berk He
s
s
Fix
LJP
M
E
+
sw
i
tch gro
m
p
p
error
commit
|
commitdiff
|
tree
2017-05-14
Ber
k
Hess
Fix bugs i
n
double Simd
4
implementations
commit
|
commitdiff
|
tree
2017-04-21
Berk Hess
Fix bug
s
in dou
b
le AVX(2)_256 Simd4
commit
|
commitdiff
|
tree
2017-04-19
Berk
H
ess
Fix unus
e
d
SIMD
P
ME table kernel
commit
|
commitdiff
|
tree
2017-04-18
Ber
k
Hes
s
Suppress two com
p
iler warnings
commit
|
commitdiff
|
tree
2017-03-16
Berk He
s
s
Replace instance
o
f
g
roup by co
o
rd i
n
pull
mdp docs
commit
|
commitdiff
|
tree
2017-03-14
Berk
H
ess
Mak
e
grompp
-r
o
bligatory w
i
t
h posres
commit
|
commitdiff
|
tree
2017-02-28
B
erk Hess
Add load balance fr
a
ction to DLB print
commit
|
commitdiff
|
tree
2017-02-07
Be
r
k Hes
s
Add mdp op
t
ion check
w
ith d
e
coup
l
ed modes
commit
|
commitdiff
|
tree
2017-02-02
Berk H
e
ss
Really f
i
x array of com
p
lex in cr
o
ss_corr
commit
|
commitdiff
|
tree
2017-02-02
Berk
Hess
F
i
x array of com
p
lex in cross_
c
orr
commit
|
commitdiff
|
tree
2017-01-20
Berk He
s
s
Dis
a
llow overwrit
i
ng
o
f di
h
e
d
ral type 9
commit
|
commitdiff
|
tree
2017-01-20
Berk
H
ess
Only predict shells with velocitie
s
commit
|
commitdiff
|
tree
2017-01-19
Berk Hess
Fix PME order and grid size c
h
ecks
commit
|
commitdiff
|
tree
2017-01-17
Berk Hess
Correct ass
e
rt on pme-order
commit
|
commitdiff
|
tree
2017-01-05
B
e
rk Hess
Fix fl
a
t-bot
t
om p
o
sition restraints + DD + O
p
enMP
commit
|
commitdiff
|
tree
2016-12-14
Berk
Hess
Add bonded #thread
runtime check
commit
|
commitdiff
|
tree
2016-12-08
Berk Hess
Made mdru
n
-pforce te
r
minate wi
t
h
non-
f
in
i
te forces
commit
|
commitdiff
|
tree
2016-11-24
B
erk Hess
Change spline moduli calc
u
lati
o
n to double
commit
|
commitdiff
|
tree
2016-11-23
Berk Hess
Convert
e
nergyhistory_t t
o
use std::vector
commit
|
commitdiff
|
tree
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