repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Move foreign potential energy accumulation
2020-07-06
Berk H
e
ss
Move forei
g
n p
o
tential energy
accumulation
commit
|
commitdiff
|
tree
2020-06-26
Berk Hes
s
Move d
i
spersion
correction ca
l
l
to do_
f
orce()
commit
|
commitdiff
|
tree
2020-06-24
Berk Hess
A
d
d cl
a
ss
L
i
s
tedForces
commit
|
commitdiff
|
tree
2020-06-24
Berk Hes
s
C
hang
e
g
romp
p
disres c
o
st to
line
a
r
commit
|
commitdiff
|
tree
2020-06-23
Berk Hess
Add virtu
a
l si
t
e
with one constructing
atom
commit
|
commitdiff
|
tree
2020-06-22
Be
r
k Hess
Move sof
t
-
core paramete
r
s to int
e
ra
c
tio
n
_con
s
t_t
commit
|
commitdiff
|
tree
2020-06-18
B
erk
Hess
Convert
t
_forcetable to
C++
commit
|
commitdiff
|
tree
2020-06-05
B
e
rk Hess
Remove COM
f
rom SET
T
L
E
commit
|
commitdiff
|
tree
2020-06-03
Berk Hes
s
Fix missing PBC in SH
A
KE
commit
|
commitdiff
|
tree
2020-06-03
B
e
rk Hess
Turn Set
t
leDa
t
a
i
nto a
c
lass
commit
|
commitdiff
|
tree
2020-05-20
Be
r
k
Hess
Remove
t
_mda
t
oms from Nbnxm setAtomProperties()
commit
|
commitdiff
|
tree
2020-05-19
Berk Hess
R
e
f
a
ct
o
r print_missing_interactions()
commit
|
commitdiff
|
tree
2020-05-14
Ber
k
Hess
Extrac
t
postP
r
ocessForceWithShiftForces()
commit
|
commitdiff
|
tree
2020-05-12
B
erk H
e
ss
Ext
r
act helper force buffers to a separ
a
te cl
a
ss
commit
|
commitdiff
|
tree
2020-05-12
Be
r
k H
e
ss
Refactor virtual site interf
a
ce
commit
|
commitdiff
|
tree
2020-04-06
Berk Hess
M
o
ve force
buffer resi
z
ing to
m
dsetup
commit
|
commitdiff
|
tree
2020-03-20
Berk Hess
Rename class
Grid to BiasGrid in AW
H
m
o
dule
commit
|
commitdiff
|
tree
2020-03-19
Berk
Hess
Simplify fini
s
h_update
(
)
commit
|
commitdiff
|
tree
2020-03-19
B
erk Hess
R
e
move at_start from t_graph
commit
|
commitdiff
|
tree
2020-03-18
Berk He
s
s
Remove use
o
f gra
p
h
in do_f
o
r
c
e()
commit
|
commitdiff
|
tree
2020-03-18
Ber
k
H
ess
Use
Whole
M
oleculeTr
a
nsform for ori
r
es and epsilon-surface
commit
|
commitdiff
|
tree
2020-03-18
B
e
r
k
Hess
Add WholeMoleculeTrans
f
orm
cla
s
s
commit
|
commitdiff
|
tree
2020-03-17
B
er
k
Hes
s
Con
v
ert t_gr
a
ph to C++
commit
|
commitdiff
|
tree
2020-03-17
B
erk He
s
s
Disable E
w
ald dip
o
le co
r
rectio
n
wit
h
o
ut DD
commit
|
commitdiff
|
tree
2020-03-13
Berk Hess
Ad
d
tes
t
s
for Ewald
su
r
f
a
ce terms
commit
|
commitdiff
|
tree
2020-03-11
B
erk
H
e
ss
Add tes
t
s for g
r
a
p
h
commit
|
commitdiff
|
tree
2020-03-10
Berk
Hess
F
i
x
type i
n
r
a
nge a
n
d add tests
commit
|
commitdiff
|
tree
2020-03-07
Berk He
s
s
M
a
ke shake wo
r
k without
graph
commit
|
commitdiff
|
tree
2020-03-05
B
erk Hess
Add Interac
t
ionDefiniti
o
ns
commit
|
commitdiff
|
tree
2020-03-02
Berk Hess
Fix center of
ma
s
s motion
r
emoval
w
ith frozen atoms
commit
|
commitdiff
|
tree
2020-03-02
B
e
r
k He
s
s
Fix
g
rompp un
b
ou
n
d
a
t
om check
commit
|
commitdiff
|
tree
2020-03-02
B
e
rk He
s
s
Fix nrdf wi
t
h
parti
a
l COMM
r
emoval
commit
|
commitdiff
|
tree
2020-03-02
Berk Hes
s
Fix too small pairlist buff
e
r
on I
n
tel
G
P
U
s
commit
|
commitdiff
|
tree
2020-02-21
Berk
H
e
s
s
Add fatal erro
r
when multisim runs
s
ha
r
i
n
g state have
.
.
.
commit
|
commitdiff
|
tree
2020-02-15
B
e
r
k
H
e
ss
Re
m
ove 1
p
uls
e
DD requ
e
st
commit
|
commitdiff
|
tree
2020-02-05
Be
r
k Hess
Actual
l
y fix PME force
s
with FE without perturbed q/LJ
commit
|
commitdiff
|
tree
2020-02-04
B
e
rk Hess
Actually
f
i
x
PME
forces with FE without perturbed q/LJ
commit
|
commitdiff
|
tree
2020-01-23
Berk Hess
Fix D
D
r
ank
c
o
unt
p
rime che
c
k
commit
|
commitdiff
|
tree
2020-01-22
B
e
r
k Hes
s
Mi
n
or clea
n
up in constra
i
n
t
a
n
d shellfc code
commit
|
commitdiff
|
tree
2020-01-22
Berk Hess
Fix illegal memory access in PME communic
a
tion
commit
|
commitdiff
|
tree
2020-01-22
Berk Hess
Cl
a
rify COMM/posres gromp
p
note
commit
|
commitdiff
|
tree
2020-01-20
Berk Hess
Us
e
Ar
r
ayR
e
f(WithPad
d
ing) in
constra
i
nt code
commit
|
commitdiff
|
tree
2020-01-20
Berk H
e
ss
U
s
e
std::vector in shel
l
fc
commit
|
commitdiff
|
tree
2020-01-17
Berk H
e
ss
Add
c
heck for shells and GPU update
commit
|
commitdiff
|
tree
2020-01-16
Berk Hess
Correct fixed re
d
mine
issue id
from 3297 to 329
6
commit
|
commitdiff
|
tree
2020-01-15
Berk Hess
Fix
multi
s
im with par
a
llel simulation
commit
|
commitdiff
|
tree
2020-01-13
B
e
r
k
H
ess
Avoid
u
n
necessary exc
l
usion generat
i
on in
D
D
commit
|
commitdiff
|
tree
2019-12-22
Berk Hess
Us
e
ListO
f
Lists for atom
to c
o
nstraint ma
p
ping
commit
|
commitdiff
|
tree
2019-12-22
Ber
k
Hess
Move nr_nonperturbed out of
t_ilist
commit
|
commitdiff
|
tree
2019-12-19
Berk Hes
s
Ex
p
a
nd List
O
fLists pushBack() functi
o
nality
commit
|
commitdiff
|
tree
2019-12-19
B
e
rk
H
ess
Remove e
x
clusions f
r
om t_top
o
logy
commit
|
commitdiff
|
tree
2019-12-19
Berk Hess
Fi
x
mdrun appending invalid
a
ting
energy files
commit
|
commitdiff
|
tree
2019-12-18
Berk
H
e
s
s
C
h
ange
g
romp
p
d
e
c
oupling SD war
n
ing to
n
ote
commit
|
commitdiff
|
tree
2019-12-17
Berk Hess
Add
note for COM
removal
w
ith
p
osition restr
a
int
s
commit
|
commitdiff
|
tree
2019-12-16
Berk
Hess
Use
L
ist
O
fLists in gmx_mtop_t and gmx_lo
c
altop_t
commit
|
commitdiff
|
tree
2019-12-16
Berk
H
ess
Fix issues in Lis
t
OfL
i
sts
commit
|
commitdiff
|
tree
2019-12-12
B
e
rk
Hess
Add class ListOfList
s
commit
|
commitdiff
|
tree
2019-12-02
Berk Hess
Add c
h
eck for coupled constrai
n
ts for CUDA update
commit
|
commitdiff
|
tree
2019-12-02
Be
r
k
Hess
Extr
a
ct L
I
NCS CUDA helper functions
commit
|
commitdiff
|
tree
2019-11-29
Berk
He
s
s
Merge "Merge b
r
anch release-20
1
9 into release-2020
.
.
.
commit
|
commitdiff
|
tree
2019-11-28
B
e
r
k Hess
Update documen
a
tion for
NPT G
P
U upd
a
te
commit
|
commitdiff
|
tree
2019-11-28
Berk Hess
Remove
assertion failu
r
e
i
n AWH without in
i
t
ial
s
t
age
commit
|
commitdiff
|
tree
2019-11-28
Be
r
k Hes
s
Fix bug with GPU press
u
re sca
l
ing at no
n
T
-
s
c
a
ling
.
.
.
commit
|
commitdiff
|
tree
2019-11-26
Berk Hess
F
i
x
i
ssues with AWH
w
i
t
h
peri
o
dic
pulling
commit
|
commitdiff
|
tree
2019-11-20
Berk Hess
Quiet p
d
b2gmx and
use gmx_fat
a
l
commit
|
commitdiff
|
tree
2019-11-19
Berk Hess
Fix bonded atom
c
o
m
munic
a
tio
n
performance
commit
|
commitdiff
|
tree
2019-11-18
Berk H
e
ss
Fix intermolecular interactions wit
h
DD
commit
|
commitdiff
|
tree
2019-11-14
Berk Hess
Simplify t_forcer
e
c destruction
commit
|
commitdiff
|
tree
2019-11-07
Berk Hess
Fi
x
.
gro large box writing
commit
|
commitdiff
|
tree
2019-11-06
Berk He
s
s
D
e
precated sc-
r
-pow
e
r=48
commit
|
commitdiff
|
tree
2019-11-01
B
e
rk H
e
ss
Add haveEw
a
ldSurfaceContrib
u
tion
t
o
SimulationWorkload
commit
|
commitdiff
|
tree
2019-10-31
B
e
rk
Hess
U
p
date GP
U
update restrictions
commit
|
commitdiff
|
tree
2019-10-30
Berk Hes
s
Fix walls w
i
th G
P
U
u
pdate
commit
|
commitdiff
|
tree
2019-10-29
Berk He
s
s
Add mdrun
G
PU update documen
t
ation
commit
|
commitdiff
|
tree
2019-10-29
Berk Hess
Fix Ewa
l
d dipole correct
i
on with GPU
u
pdate
commit
|
commitdiff
|
tree
2019-10-29
Berk Hess
Disable pressure coupling with GPU
update
commit
|
commitdiff
|
tree
2019-10-24
Ber
k
Hess
Add bool useDomainDecomp
o
s
ition in
mdrunner
commit
|
commitdiff
|
tree
2019-10-24
Berk
H
ess
Add
g
mx_mtop
_
interaction_count()
commit
|
commitdiff
|
tree
2019-10-24
Berk Hess
Fix initia
l
izers in locality
.
h
commit
|
commitdiff
|
tree
2019-10-23
Berk H
e
s
s
Move locality
.
h f
r
om nb
n
xm to mdtypes
commit
|
commitdiff
|
tree
2019-10-23
Berk H
e
s
s
Use gmx::Ran
g
e
in Nbnxm gr
i
dding function
s
commit
|
commitdiff
|
tree
2019-10-23
B
er
k
He
s
s
Fix
i
lleg
a
l
m
emory
a
c
cess i
n
FE
calculations
commit
|
commitdiff
|
tree
2019-10-23
Berk Hess
Expa
n
d d
o
cumentat
i
o
n
for nbnxn_put_
o
n_grid()
commit
|
commitdiff
|
tree
2019-10-22
Berk
H
ess
Req
u
ire -e
i
f
or essen
t
ial dynamics
commit
|
commitdiff
|
tree
2019-10-18
B
e
rk Hes
s
Update gr
o
mpp cutof
f
-
s
cheme warnings
commit
|
commitdiff
|
tree
2019-10-15
Ber
k
Hess
Cons
t
correctne
s
s
for
g
enhydro
commit
|
commitdiff
|
tree
2019-10-12
Berk Hess
A
dd c
l
ass FixedCa
p
a
cityVecto
r
commit
|
commitdiff
|
tree
2019-10-09
B
e
rk Hess
Increase spc minimization test
t
ole
r
ance
commit
|
commitdiff
|
tree
2019-10-09
Ber
k
Hess
Fix harmles
s
OpenMP write race
commit
|
commitdiff
|
tree
2019-10-09
Berk Hess
Fix
G
PU atom data
i
nit
t
imer
i
ssue
commit
|
commitdiff
|
tree
2019-10-09
Berk Hess
Fix random e
n
er
g
y
and
v
irial with PME
o
n GPU o
n
a
PME
.
.
.
commit
|
commitdiff
|
tree
2019-10-08
B
e
rk Hess
Mak
e
nbnxm a proper module
commit
|
commitdiff
|
tree
2019-10-08
Berk Hess
Simpl
i
fy ewald_LRcorrec
t
ion() call signatu
r
e
commit
|
commitdiff
|
tree
2019-10-04
B
e
rk Hess
Fix random en
e
rgy
and viria
l
with PME on GPU
on a
P
ME
.
.
.
commit
|
commitdiff
|
tree
2019-10-03
Berk Hess
Fix GPU ato
m
data init t
i
m
er issue
commit
|
commitdiff
|
tree
2019-10-03
Berk
H
ess
Use
gmx:
:
Range fo
r
iZone
s
in pair search
commit
|
commitdiff
|
tree
2019-10-03
Ber
k
Hess
F
i
x
setting
maxNumColumns
in N
b
nx
m
::Gr
i
dSet
commit
|
commitdiff
|
tree
2019-10-02
B
erk H
e
s
s
Fi
x
h
a
rmles
s
Ope
n
MP write race
commit
|
commitdiff
|
tree
2019-10-01
B
e
rk Hess
Use gmx::Rang
e
in
d
omdec
commit
|
commitdiff
|
tree
2019-10-01
Berk Hess
Comp
l
etely remove char
g
e groups
commit
|
commitdiff
|
tree
next