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Fixed bug in orires code that was checking too strict.
2020-02-04
Berk
Hess
Actually fix PME
forc
e
s
wit
h
FE
without pert
u
rbed q/LJ
commit
|
commitdiff
|
tree
2020-01-23
Berk Hess
Fix DD
r
ank coun
t
prime ch
e
ck
commit
|
commitdiff
|
tree
2020-01-22
Berk Hess
Fix illegal mem
o
ry access in
P
ME communication
commit
|
commitdiff
|
tree
2020-01-22
Berk Hess
Clar
i
fy COMM
/
posres gr
o
mp
p
no
t
e
commit
|
commitdiff
|
tree
2020-01-17
Berk
H
ess
Add ch
e
ck for
s
hells and GPU u
p
date
commit
|
commitdiff
|
tree
2020-01-16
Berk Hess
Co
r
rect fi
x
ed re
d
mine issue id fr
o
m 3297
t
o 329
6
commit
|
commitdiff
|
tree
2020-01-15
Berk Hess
Fix
m
u
l
t
isim
w
ith par
a
llel simul
a
tion
commit
|
commitdiff
|
tree
2019-12-19
Be
r
k Hes
s
F
i
x mdrun appending
i
nvalidating energy
fi
l
es
commit
|
commitdiff
|
tree
2019-12-18
B
er
k
Hess
Cha
n
ge gro
m
pp d
e
c
o
upling
S
D wa
r
ning to note
commit
|
commitdiff
|
tree
2019-12-17
Berk Hess
Add no
t
e
f
or
C
OM rem
o
v
a
l with posi
t
i
o
n restraints
commit
|
commitdiff
|
tree
2019-12-02
Berk Hes
s
Add check for coupled constraints for
CUDA u
p
date
commit
|
commitdiff
|
tree
2019-12-02
Berk Hess
Extra
c
t LINCS CUD
A
helper
f
unctions
commit
|
commitdiff
|
tree
2019-11-29
Ber
k
Hess
Merge
"
Merge
b
ranch
r
el
e
as
e
-
2019 into release-
2
0
20
.
.
.
commit
|
commitdiff
|
tree
2019-11-28
Berk Hess
Updat
e
d
o
cumenation for
N
PT
G
PU up
d
ate
commit
|
commitdiff
|
tree
2019-11-28
B
erk H
e
s
s
Remove a
s
se
r
tion failure in AW
H
without
i
n
itial stage
commit
|
commitdiff
|
tree
2019-11-28
Be
r
k Hess
Fix bug with GPU pressure scaling at non T-scaling
.
.
.
commit
|
commitdiff
|
tree
2019-11-26
Berk Hess
Fix is
s
ues wi
t
h AWH with periodic pu
l
ling
commit
|
commitdiff
|
tree
2019-11-20
B
e
rk Hess
Q
u
i
e
t pd
b
2
g
mx and us
e
gmx
_
fatal
commit
|
commitdiff
|
tree
2019-11-19
Berk H
e
s
s
Fix bonded ato
m
co
m
m
u
nicati
o
n perf
o
rmance
commit
|
commitdiff
|
tree
2019-11-18
Berk Hess
Fix intermolecu
l
ar interactions
w
ith DD
commit
|
commitdiff
|
tree
2019-11-07
Berk Hess
F
ix
.
gro large box writing
commit
|
commitdiff
|
tree
2019-11-06
B
erk Hess
D
e
precat
e
d sc-
r
-power
=
48
commit
|
commitdiff
|
tree
2019-11-01
B
e
rk
H
ess
Ad
d
have
E
waldSurfaceContr
i
bution to S
i
mulatio
n
Workloa
d
commit
|
commitdiff
|
tree
2019-10-31
Berk Hess
Update
G
PU updat
e
rest
r
i
ctions
commit
|
commitdiff
|
tree
2019-10-30
Berk He
s
s
Fix w
a
lls with GPU
u
pdate
commit
|
commitdiff
|
tree
2019-10-29
Berk
H
e
s
s
Add mdrun G
P
U update documen
t
ation
commit
|
commitdiff
|
tree
2019-10-29
Berk Hess
Fix Ewald dipol
e
correction wit
h
G
PU u
p
date
commit
|
commitdiff
|
tree
2019-10-29
Berk
H
e
s
s
D
isable
p
ressure coupling with
GPU update
commit
|
commitdiff
|
tree
2019-10-24
Be
r
k Hess
A
d
d bool useDomainD
e
composit
i
on in mdrunner
commit
|
commitdiff
|
tree
2019-10-24
Ber
k
Hes
s
Add gmx_mt
o
p_interaction_count()
commit
|
commitdiff
|
tree
2019-10-24
Berk Hess
Fix i
n
itialize
r
s in l
o
cality
.
h
commit
|
commitdiff
|
tree
2019-10-23
Berk
H
ess
Move loca
l
ity
.
h from nbnxm to mdty
p
es
commit
|
commitdiff
|
tree
2019-10-23
B
erk
H
ess
Use gmx::Range in Nbnxm gridding functions
commit
|
commitdiff
|
tree
2019-10-23
Ber
k
Hess
Fix il
l
egal
m
em
o
ry access in
FE calculations
commit
|
commitdiff
|
tree
2019-10-23
Ber
k
Hess
Expand d
o
c
u
m
entation f
o
r nbnxn_
p
ut_on_grid()
commit
|
commitdiff
|
tree
2019-10-22
Berk
H
ess
R
e
quire -ei
for essential dynamics
commit
|
commitdiff
|
tree
2019-10-18
Berk Hess
Up
d
at
e
grompp cuto
f
f-scheme warnings
commit
|
commitdiff
|
tree
2019-10-15
Berk H
e
ss
Const correctness for genhydro
commit
|
commitdiff
|
tree
2019-10-12
Berk H
e
ss
Add
c
lass FixedCapaci
t
yVector
commit
|
commitdiff
|
tree
2019-10-09
Berk Hess
Incre
a
se s
p
c minimizatio
n
test tolera
n
ce
commit
|
commitdiff
|
tree
2019-10-09
Berk
He
s
s
Fix harmless
O
penMP w
r
it
e
race
commit
|
commitdiff
|
tree
2019-10-09
Berk Hess
Fix GPU atom data init
timer iss
u
e
commit
|
commitdiff
|
tree
2019-10-09
B
e
rk He
s
s
Fix
r
andom
ener
g
y a
n
d virial with PME on GPU
on a
PME
.
.
.
commit
|
commitdiff
|
tree
2019-10-08
Berk
Hess
Make nbnxm a proper mo
d
u
l
e
commit
|
commitdiff
|
tree
2019-10-08
Berk
H
ess
Simplify ewald_LRcor
r
ect
i
on() c
a
l
l si
g
nat
u
r
e
commit
|
commitdiff
|
tree
2019-10-04
Berk Hess
Fix
rand
o
m energy and virial wit
h
PME on GPU on a PME
.
.
.
commit
|
commitdiff
|
tree
2019-10-03
B
er
k
Hess
Fix
G
PU
atom data init timer issu
e
commit
|
commitdiff
|
tree
2019-10-03
Ber
k
Hess
Use gmx::Range f
o
r iZones in pair search
commit
|
commitdiff
|
tree
2019-10-03
Berk Hes
s
F
i
x
s
et
t
ing maxNumColumns in Nbnxm::Gri
d
Set
commit
|
commitdiff
|
tree
2019-10-02
Berk H
e
ss
Fix
h
armless OpenMP write race
commit
|
commitdiff
|
tree
2019-10-01
Berk Hess
Use gmx::Ra
n
g
e
i
n
domdec
commit
|
commitdiff
|
tree
2019-10-01
B
e
r
k
Hess
Co
m
p
l
etely
r
emove charge groups
commit
|
commitdiff
|
tree
2019-10-01
Ber
k
Hess
S
i
mplify DD exclus
i
on c
o
unting
commit
|
commitdiff
|
tree
2019-10-01
Berk
Hess
Always out
p
u
t correct kinetic at last s
t
ep
commit
|
commitdiff
|
tree
2019-09-30
B
e
rk Hess
Remo
v
e ch
a
rge group code from
f
orc
e
r
ec
commit
|
commitdiff
|
tree
2019-09-30
Berk Hess
Actuall
y
f
i
x g
m
x wham with angl
e
geometries
commit
|
commitdiff
|
tree
2019-09-29
Be
r
k He
s
s
I
n
crease ti3p5 minimization test
t
o
lerance
commit
|
commitdiff
|
tree
2019-09-28
Berk H
e
ss
Fix C
G
mini
m
ization wit
h
DD
commit
|
commitdiff
|
tree
2019-09-27
Berk Hess
Extra
c
t gmx::Range
commit
|
commitdiff
|
tree
2019-09-27
Ber
k
Hess
F
i
x loc
a
tio
n
of angle
i
n vsite figure
commit
|
commitdiff
|
tree
2019-09-26
Ber
k
Hess
Made mdrun appen
d
i
n
g work again
commit
|
commitdiff
|
tree
2019-09-24
Berk Hess
Remov
e
obso
l
ete dd_ge
t
_ns_
r
anges()
commit
|
commitdiff
|
tree
2019-09-23
Be
r
k Hess
L
imit Zen
nbn
x
m
kernel choice to Zen
1
commit
|
commitdiff
|
tree
2019-09-22
Berk Hess
Remove cgs
_
g
l
fro
m
gmx_domdec_comm_t
commit
|
commitdiff
|
tree
2019-09-21
Berk Hess
Fix incorrect shift forces
f
or C
M
AP
commit
|
commitdiff
|
tree
2019-09-20
Ber
k
H
e
ss
Fix DD 1 pulse checks without DLB
commit
|
commitdiff
|
tree
2019-09-19
Berk Hess
Remove bLocalCG
from DD code
commit
|
commitdiff
|
tree
2019-09-19
Berk He
s
s
Remove obsolete make_exclusion
s
_zone_cg()
commit
|
commitdiff
|
tree
2019-09-19
Berk
H
ess
Remove charge
group data
f
ro
m
t_forcerec
commit
|
commitdiff
|
tree
2019-09-19
B
e
rk Hes
s
A
d
d have
F
re
e
En
e
rgyWork to DomainLifet
i
meWorkload flags
commit
|
commitdiff
|
tree
2019-09-18
Berk
Hess
A
d
ded free-energy k
e
rnel performance note
commit
|
commitdiff
|
tree
2019-09-18
Berk He
s
s
Fix
incor
r
e
c
t DD ndim asser
t
ion
commit
|
commitdiff
|
tree
2019-09-17
Berk Hess
Remove spurious newline from lo
g
file
commit
|
commitdiff
|
tree
2019-09-17
Berk
H
ess
Fix
todos for upda
t
e groups
commit
|
commitdiff
|
tree
2019-09-16
Berk Hess
R
e
move obs
o
lete mdp option n
s
-ty
p
e
commit
|
commitdiff
|
tree
2019-09-16
Berk Hess
A
dd
v
irtual
site
t
ype 2FD
commit
|
commitdiff
|
tree
2019-09-16
Berk Hess
R
e
move cu
t
-off schemes from
man
u
al
commit
|
commitdiff
|
tree
2019-09-16
Berk Hess
Add option request 1D DD with 1
pulse
commit
|
commitdiff
|
tree
2019-09-13
B
e
r
k H
e
ss
Fix nonbonde
d
-bench
comp
i
lation issue
commit
|
commitdiff
|
tree
2019-09-13
Berk Hess
Add nbnxm
kernel benchmark tool
commit
|
commitdiff
|
tree
2019-09-12
Ber
k
H
e
s
s
Updated mdp doc
u
ment
a
tion for
g
roup sch
e
me rem
o
val
commit
|
commitdiff
|
tree
2019-09-12
Berk He
s
s
F
i
x mas
t
e
r
not compiling
commit
|
commitdiff
|
tree
2019-09-12
B
e
r
k Hess
Ena
b
le TP
I
w
i
t
h the Verl
e
t cut-off scheme
commit
|
commitdiff
|
tree
2019-09-09
Be
r
k
Hess
Remove
i
nco
r
rec
t
check wit
h
r
f
-
z
ero
commit
|
commitdiff
|
tree
2019-09-09
Berk Hess
Extract Cartesian data from DDRankSetup
commit
|
commitdiff
|
tree
2019-09-09
Berk Hess
R
e
name
DDSe
t
up to
D
D
G
ridSetup
commit
|
commitdiff
|
tree
2019-09-09
Berk
H
ess
Cle
a
n
up
PME
rank variable
s
commit
|
commitdiff
|
tree
2019-09-09
Berk Hess
Refactor
init_
d
omain_decomposi
t
i
o
n()
commit
|
commitdiff
|
tree
2019-09-06
Ber
k
Hess
Extract
getting of DD
R
ankSetup
commit
|
commitdiff
|
tree
2019-09-06
Berk Hess
Add PP grid
info to DDR
a
nkSe
t
up
commit
|
commitdiff
|
tree
2019-09-05
Berk Hess
E
x
t
rac
t
DD
R
ankSetup fr
o
m gmx_domde
c
_
comm_t
commit
|
commitdiff
|
tree
2019-09-05
Berk Hess
Split off getting of the DD setu
p
commit
|
commitdiff
|
tree
2019-09-04
B
e
rk Hess
Collect settings for DD
i
n DDSettings
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
E
xtr
a
ct getting
of
D
DSystemInfo
commit
|
commitdiff
|
tree
2019-09-04
Berk
H
ess
Simpli
f
y han
d
ling
o
f D
D
bonded dist
a
n
ce
s
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
M
ove constraint and bonde
d
filter
i
n
g info into DDSys
t
emInfo
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
M
o
v
e upd
a
te
gr
o
uping to DDS
y
stemI
n
fo
commit
|
commitdiff
|
tree
2019-09-04
B
erk Hess
C
h
a
nge DD pme force buffer t
o
std::vector
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
Init
i
a
lize
all me
m
bers of gm
x
_dom
d
ec_t
commit
|
commitdiff
|
tree
2019-09-03
Berk H
e
ss
Extract
DD
S
yst
e
m
Info
f
r
om gmx_domdec_comm_t
commit
|
commitdiff
|
tree
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