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Update instructions in containers.rst
2020-11-11
Berk
Hess
Up
d
ate gmx
m
sd documentation
commit
|
commitdiff
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tree
2020-11-10
Berk Hess
F
ix dHdl
and
f
oreign
e
nerg
y
clearing at
c
heckpointing
commit
|
commitdiff
|
tree
2020-11-09
Berk Hess
Move implemen
t
ation to cpp file
commit
|
commitdiff
|
tree
2020-11-05
Be
r
k Hess
Disable MTS with
S
D integrat
o
r
commit
|
commitdiff
|
tree
2020-11-05
Berk Hess
C
o
py position
r
estraint p
a
rameters with MTS
commit
|
commitdiff
|
tree
2020-10-28
B
e
r
k Hess
Corre
c
t AWH initial
histogram size
commit
|
commitdiff
|
tree
2020-10-27
Berk Hess
Refactor MTS preprocessi
n
g
and checking
commit
|
commitdiff
|
tree
2020-10-21
Ber
k
He
s
s
Fix
p
u
l
l
cod
e
bug with DD and atom sets
commit
|
commitdiff
|
tree
2020-10-09
B
erk
Hess
Add MTS su
p
port
f
o
r pull
a
n
d
AWH
commit
|
commitdiff
|
tree
2020-10-05
Berk Hess
R
e
m
ove i
n
correct c
y
cl
e
suppression
commit
|
commitdiff
|
tree
2020-10-01
Berk
H
es
s
Mo
v
e
c
o
mputeSlowForces into stepWor
k
commit
|
commitdiff
|
tree
2020-09-30
Ber
k
Hess
Move computeSlowForces into
s
tepWork
commit
|
commitdiff
|
tree
2020-09-28
Ber
k
Hess
Fi
x
dispersion
cor
r
ection table
ge
n
eratio
n
commit
|
commitdiff
|
tree
2020-09-25
Berk Hess
Fix grompp grou
p
handling with fro
z
en s
y
stem
commit
|
commitdiff
|
tree
2020-09-18
Be
r
k H
e
ss
R
e
move cutoff_scheme fr
o
m t_forcerec a
n
d interac
t
ion_co
n
st_t
commit
|
commitdiff
|
tree
2020-09-17
B
erk Hess
M
o
ve
b
Nonb
o
nded flag
from t_forcer
e
c
to Sim
u
la
t
ionWorkload
commit
|
commitdiff
|
tree
2020-09-16
Ber
k
Hess
R
e
mo
v
e un
n
ec
e
ssary c
o
n
d
ition in DD force buffer resizi
n
g
commit
|
commitdiff
|
tree
2020-09-15
B
e
r
k Hess
Onl
y
extend Ewald table w
h
e
n necessary
commit
|
commitdiff
|
tree
2020-09-15
Berk Hess
Fix
tas
k
assignment w
i
th
multir
u
n
s
commit
|
commitdiff
|
tree
2020-09-13
B
e
rk Hess
Decoup
l
e
nsttcoupl
e
an
d
n
stpcouple
f
rom nstlist
commit
|
commitdiff
|
tree
2020-09-10
B
erk Hess
Ad
d
ang
l
es to Listed
F
o
r
ces sele
c
tions
commit
|
commitdiff
|
tree
2020-09-10
B
e
rk
Hess
F
i
x mem
o
r
y
corruption with
strings in grompp
commit
|
commitdiff
|
tree
2020-09-02
Be
r
k
H
e
s
s
Move listed a
n
d
wall forces out of do_f
o
r
c
e_lowlevel()
commit
|
commitdiff
|
tree
2020-09-02
Berk
Hess
Enable spl
i
tting of listed
i
nteraction
c
alcu
l
ation
commit
|
commitdiff
|
tree
2020-08-28
Berk Hess
A
d
d SIMD ve
r
sion of
h
armonic bo
n
ds
commit
|
commitdiff
|
tree
2020-08-27
Berk Hess
Add F
o
rceBuffers
c
lass
commit
|
commitdiff
|
tree
2020-08-14
B
erk He
s
s
Add
S
IMD b
o
nded tests an
d
i
mprove SIM
D
angl
e
s()
commit
|
commitdiff
|
tree
2020-08-13
Berk Hess
Add new
F
E
P
perturb
a
tion
check functions
commit
|
commitdiff
|
tree
2020-08-12
Berk Hess
Fix vir
t
ual
s
ite vsiten indexing bug
commit
|
commitdiff
|
tree
2020-08-07
Ber
k
H
e
s
s
Add ac
c
umulation checks to Foreign
L
ambdaTerms
commit
|
commitdiff
|
tree
2020-07-31
Berk
Hess
Move for
e
ign potential energ
y
accumu
l
at
i
on
commit
|
commitdiff
|
tree
2020-07-06
Be
r
k Hess
Move foreign pot
e
ntial energy accum
u
lation
commit
|
commitdiff
|
tree
2020-06-26
Berk Hess
Mo
v
e
d
isp
e
rs
i
on correction ca
l
l to do_force()
commit
|
commitdiff
|
tree
2020-06-24
B
erk Hes
s
Add class L
i
stedForce
s
commit
|
commitdiff
|
tree
2020-06-24
B
e
rk He
s
s
Change grompp d
i
sr
e
s cos
t
to l
i
n
ear
commit
|
commitdiff
|
tree
2020-06-23
Berk Hess
A
dd
virtual site with one constructi
n
g at
o
m
commit
|
commitdiff
|
tree
2020-06-22
Berk Hess
F
ix tpxio
f
u
ncti
o
n ty
p
e update
table
commit
|
commitdiff
|
tree
2020-06-22
Ber
k
Hess
Move soft-core parameters t
o
inter
a
ction_co
n
st_t
commit
|
commitdiff
|
tree
2020-06-18
Be
r
k Hess
Convert t_forc
e
table to C++
commit
|
commitdiff
|
tree
2020-06-05
B
e
rk Hess
Remove C
O
M from
S
E
TTLE
commit
|
commitdiff
|
tree
2020-06-03
Berk
H
ess
Fix
m
issing PBC in
SH
A
KE
commit
|
commitdiff
|
tree
2020-06-03
Ber
k
Hess
Turn Set
t
leData into a
class
commit
|
commitdiff
|
tree
2020-05-20
B
e
r
k Hess
R
e
mov
e
t_mda
t
oms from Nbnxm setAtomPr
o
perties()
commit
|
commitdiff
|
tree
2020-05-19
Berk Hess
Refac
t
or
p
r
int_missing_intera
c
t
ions()
commit
|
commitdiff
|
tree
2020-05-14
B
e
r
k Hess
Extract postProcessForceWithShif
t
F
o
r
ces()
commit
|
commitdiff
|
tree
2020-05-12
B
e
rk Hess
Extract helpe
r
force
buffers
t
o a separate class
commit
|
commitdiff
|
tree
2020-05-12
Be
r
k Hess
Re
f
acto
r
virtua
l
site i
n
ter
f
ace
commit
|
commitdiff
|
tree
2020-05-07
Be
r
k He
s
s
A
void
w
arning durin
g
PME tuning
commit
|
commitdiff
|
tree
2020-04-06
Berk Hess
Mo
v
e force buff
e
r resizing
to mdset
u
p
commit
|
commitdiff
|
tree
2020-03-20
Berk Hess
Rename class Grid to BiasGri
d
in AWH module
commit
|
commitdiff
|
tree
2020-03-19
Berk Hess
Simplify fi
n
i
s
h_update()
commit
|
commitdiff
|
tree
2020-03-19
Berk Hess
Rem
o
ve
a
t_
s
tart fr
o
m t_graph
commit
|
commitdiff
|
tree
2020-03-18
Berk Hess
Remove use
of graph in do_force()
commit
|
commitdiff
|
tree
2020-03-18
B
e
rk Hess
Use Whole
M
olec
u
leTr
a
nsform for orir
e
s and epsilon-surface
commit
|
commitdiff
|
tree
2020-03-18
B
e
rk
Hess
Add WholeMo
l
e
culeTran
s
form
clas
s
commit
|
commitdiff
|
tree
2020-03-17
Berk H
e
ss
Conv
e
rt t_graph to C++
commit
|
commitdiff
|
tree
2020-03-17
Ber
k
H
ess
Disa
b
l
e Ew
a
ld
d
ipole correction
without DD
commit
|
commitdiff
|
tree
2020-03-13
Berk Hess
Add te
s
ts fo
r
Ewald surface
t
erms
commit
|
commitdiff
|
tree
2020-03-11
B
e
rk
H
ess
Add
t
ests for graph
commit
|
commitdiff
|
tree
2020-03-10
Berk Hes
s
Fix ty
p
e in
r
a
ng
e
and add tests
commit
|
commitdiff
|
tree
2020-03-07
Berk He
s
s
Make shak
e
work with
o
ut
g
raph
commit
|
commitdiff
|
tree
2020-03-05
B
erk Hess
Add
InteractionDefinitions
commit
|
commitdiff
|
tree
2020-03-02
Berk Hes
s
Fix ce
n
t
er of
mass motion removal with frozen at
o
ms
commit
|
commitdiff
|
tree
2020-03-02
Berk Hess
Fix
g
r
ompp unbound atom check
commit
|
commitdiff
|
tree
2020-03-02
Berk Hes
s
F
i
x nrdf w
i
th partial COMM
r
emoval
commit
|
commitdiff
|
tree
2020-03-02
Be
r
k Hess
Fix too small pairlist buffer on Int
e
l GPUs
commit
|
commitdiff
|
tree
2020-02-21
Berk Hess
A
d
d
fatal er
r
or wh
e
n mu
l
tisim runs sharing state have
.
.
.
commit
|
commitdiff
|
tree
2020-02-15
B
e
r
k
H
es
s
Re
m
ove 1
p
u
l
se DD reque
s
t
commit
|
commitdiff
|
tree
2020-02-05
Berk Hess
Ac
t
ually fix PME forces wi
t
h FE without perturbed q/
L
J
commit
|
commitdiff
|
tree
2020-02-04
Berk He
s
s
A
c
tually fix PME
fo
r
ces with FE
w
i
t
hout pertu
r
b
ed q/LJ
commit
|
commitdiff
|
tree
2020-01-23
Berk H
e
s
s
F
ix DD
r
ank count
p
rime ch
e
c
k
commit
|
commitdiff
|
tree
2020-01-22
Ber
k
H
e
ss
Mi
n
or cl
e
anu
p
in const
r
ain
t
and shellfc code
commit
|
commitdiff
|
tree
2020-01-22
Berk He
s
s
Fix illega
l
memory ac
c
ess in P
M
E communication
commit
|
commitdiff
|
tree
2020-01-22
Berk
H
ess
Clarify COMM/posres grom
p
p not
e
commit
|
commitdiff
|
tree
2020-01-20
Berk Hess
Us
e
ArrayRef(W
i
thPadding
)
in constraint code
commit
|
commitdiff
|
tree
2020-01-20
B
e
rk Hess
Use
s
td::vector in sh
e
llfc
commit
|
commitdiff
|
tree
2020-01-17
Berk Hess
Add check for shel
l
s and GPU update
commit
|
commitdiff
|
tree
2020-01-16
B
erk Hess
Correc
t
fixed
r
edmine issue id from
3297 to
3
296
commit
|
commitdiff
|
tree
2020-01-15
Berk Hess
Fix multisim wit
h
par
a
llel simu
l
a
tion
commit
|
commitdiff
|
tree
2020-01-13
Berk Hes
s
Avoid u
n
necessary excl
u
sion generation in DD
commit
|
commitdiff
|
tree
2019-12-22
Berk Hess
U
s
e ListOfL
i
sts for atom to
constrai
n
t
m
ap
p
ing
commit
|
commitdiff
|
tree
2019-12-22
Berk
H
ess
Move nr_nonperturbed out of
t
_il
i
st
commit
|
commitdiff
|
tree
2019-12-19
Berk
H
e
s
s
Exp
a
nd ListOfLists pushBack() f
u
nctionality
commit
|
commitdiff
|
tree
2019-12-19
B
erk Hess
Remove excl
u
sions from t_topology
commit
|
commitdiff
|
tree
2019-12-19
B
erk H
e
ss
Fix mdrun
a
ppendin
g
invalidating en
e
rgy files
commit
|
commitdiff
|
tree
2019-12-18
Berk Hess
Change gromp
p
decoupling SD warn
i
n
g
to note
commit
|
commitdiff
|
tree
2019-12-17
B
erk H
e
ss
Add note
f
or COM remo
v
al with
p
o
sitio
n
restraints
commit
|
commitdiff
|
tree
2019-12-16
Berk Hess
Use ListOfLists in gmx_mtop
_
t a
n
d
g
mx_localt
o
p
_
t
commit
|
commitdiff
|
tree
2019-12-16
B
e
rk
Hess
Fix
issues in Lis
t
OfLists
commit
|
commitdiff
|
tree
2019-12-12
Ber
k
Hess
Add class ListOfLists
commit
|
commitdiff
|
tree
2019-12-02
Berk H
e
s
s
Add
c
heck fo
r
c
o
upled
co
n
straint
s
for CUDA updat
e
commit
|
commitdiff
|
tree
2019-12-02
B
erk Hess
Extract LI
N
CS
C
UDA helper funct
i
o
ns
commit
|
commitdiff
|
tree
2019-11-29
Berk He
s
s
Merge "Merge branch release-2019 into releas
e
-
2020
.
.
.
commit
|
commitdiff
|
tree
2019-11-28
Berk Hess
Update documenation f
o
r NPT GPU up
d
ate
commit
|
commitdiff
|
tree
2019-11-28
Berk Hess
Remove asserti
o
n failure
in
AWH without
in
i
tial stage
commit
|
commitdiff
|
tree
2019-11-28
Berk Hess
Fix
b
u
g w
i
th GP
U
pre
s
sure scaling at non
T-scaling
.
.
.
commit
|
commitdiff
|
tree
2019-11-26
Berk Hess
Fix issues with AWH wit
h
pe
r
iodi
c
pulling
commit
|
commitdiff
|
tree
2019-11-20
Be
r
k
H
e
ss
Qu
i
e
t
pdb2gmx
and use gmx_fatal
commit
|
commitdiff
|
tree
2019-11-19
Ber
k
Hess
Fix b
o
nd
e
d ato
m
communicatio
n
perfor
m
ance
commit
|
commitdiff
|
tree
2019-11-18
B
erk
H
ess
Fix in
t
ermolecular interactions wi
t
h DD
commit
|
commitdiff
|
tree
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