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
Fixed typo in GMXRC.csh.cmakein
2020-02-04
Be
r
k Hess
A
c
tua
l
l
y
f
i
x PME
forces w
i
t
h
FE w
i
tho
u
t per
t
u
rbed q/LJ
commit
|
commitdiff
|
tree
2020-01-23
Berk
H
e
ss
Fix
D
D
rank count prime ch
e
c
k
commit
|
commitdiff
|
tree
2020-01-22
Berk H
e
ss
Fix illegal m
e
mory a
c
cess
i
n
PME co
m
mun
i
c
a
t
i
o
n
commit
|
commitdiff
|
tree
2020-01-22
Berk Hess
Clar
i
fy COMM
/
posres grompp note
commit
|
commitdiff
|
tree
2020-01-17
Berk He
s
s
Add check for shells and GPU update
commit
|
commitdiff
|
tree
2020-01-16
Berk Hess
Correct fi
x
ed redmine issue id from 3297 to 3296
commit
|
commitdiff
|
tree
2020-01-15
Berk Hess
Fix mu
l
t
isim wi
t
h
parallel sim
u
la
t
ion
commit
|
commitdiff
|
tree
2019-12-19
Berk Hess
Fix m
d
r
u
n appending invalidating
energy files
commit
|
commitdiff
|
tree
2019-12-18
Berk Hess
Ch
a
n
g
e gro
m
pp dec
o
up
l
ing SD
warning
t
o note
commit
|
commitdiff
|
tree
2019-12-17
Berk He
s
s
Add
note for
C
O
M r
e
moval wi
t
h position restr
a
ints
commit
|
commitdiff
|
tree
2019-12-02
Berk Hes
s
A
dd check fo
r
coupled cons
t
raint
s
for
C
U
D
A upd
a
te
commit
|
commitdiff
|
tree
2019-12-02
B
e
r
k Hess
Extract LINCS
C
UDA
h
elper fun
c
tio
n
s
commit
|
commitdiff
|
tree
2019-11-29
Be
r
k H
e
ss
Merge "Merge
b
ranch release-2019 into re
l
ease-2
0
20
.
.
.
commit
|
commitdiff
|
tree
2019-11-28
Berk H
e
ss
Update docu
m
enat
i
on for NPT GP
U
upd
a
te
commit
|
commitdiff
|
tree
2019-11-28
Berk
Hess
Remove assertion fai
l
ure in AWH without initial stage
commit
|
commitdiff
|
tree
2019-11-28
B
erk
Hess
Fix bug
with GPU pr
e
ssure scaling at non T-scaling
.
.
.
commit
|
commitdiff
|
tree
2019-11-26
B
e
rk Hes
s
F
i
x issues with AWH
w
ith periodic pulling
commit
|
commitdiff
|
tree
2019-11-20
B
erk He
s
s
Qu
i
et pdb2gmx a
n
d use gmx_fa
t
al
commit
|
commitdiff
|
tree
2019-11-19
Ber
k
Hess
Fix bonded at
o
m communication performance
commit
|
commitdiff
|
tree
2019-11-18
Berk
H
ess
Fix intermolecul
a
r intera
c
tions with DD
commit
|
commitdiff
|
tree
2019-11-07
Berk Hess
Fix
.
gro
large box writing
commit
|
commitdiff
|
tree
2019-11-06
B
e
rk He
s
s
Deprecated sc
-
r-power
=
48
commit
|
commitdiff
|
tree
2019-11-01
Berk Hess
Add h
a
veEwaldSu
r
faceCo
n
t
r
ibution to Simu
l
a
t
ionWo
r
kload
commit
|
commitdiff
|
tree
2019-10-31
Berk
He
s
s
Upda
t
e GPU
u
p
d
ate
restrict
i
o
ns
commit
|
commitdiff
|
tree
2019-10-30
Berk
Hess
Fix walls with
GP
U
update
commit
|
commitdiff
|
tree
2019-10-29
Be
r
k Hess
Add mdrun GPU up
d
at
e
d
o
cument
a
tion
commit
|
commitdiff
|
tree
2019-10-29
Berk Hess
F
i
x Ewald
d
ipole correcti
o
n with GPU update
commit
|
commitdiff
|
tree
2019-10-29
B
e
rk Hess
Disab
l
e pressure
c
oupling with GPU update
commit
|
commitdiff
|
tree
2019-10-24
Berk Hess
Add bool useDomainDecomposition in mdrunner
commit
|
commitdiff
|
tree
2019-10-24
Berk Hess
Add gm
x
_mtop_interaction_coun
t
()
commit
|
commitdiff
|
tree
2019-10-24
Berk
H
ess
F
i
x
i
nitia
l
izers in lo
c
ality
.
h
commit
|
commitdiff
|
tree
2019-10-23
Berk
H
ess
Move locality
.
h from nbn
x
m to mdtype
s
commit
|
commitdiff
|
tree
2019-10-23
Berk Hess
U
s
e gmx:
:
R
ange in Nbnx
m
griddin
g
functi
o
ns
commit
|
commitdiff
|
tree
2019-10-23
Berk Hess
F
ix illegal
memory
a
c
c
ess in FE calcula
t
ions
commit
|
commitdiff
|
tree
2019-10-23
Berk He
s
s
Expand
d
ocu
m
en
t
ation
for nb
n
xn_put_on_grid(
)
commit
|
commitdiff
|
tree
2019-10-22
B
e
rk Hess
Requi
r
e -e
i
for es
s
e
ntial
dynami
c
s
commit
|
commitdiff
|
tree
2019-10-18
Berk Hess
Update gromp
p
cutof
f
-scheme warn
i
ngs
commit
|
commitdiff
|
tree
2019-10-15
Berk Hes
s
Cons
t
correctness for ge
n
hydro
commit
|
commitdiff
|
tree
2019-10-12
Berk Hess
Add class FixedCapacit
y
Vector
commit
|
commitdiff
|
tree
2019-10-09
Be
r
k Hess
Increase spc minimi
z
at
i
on test toleranc
e
commit
|
commitdiff
|
tree
2019-10-09
Berk Hess
Fi
x
h
a
rmless OpenMP w
r
ite race
commit
|
commitdiff
|
tree
2019-10-09
Berk He
s
s
Fix GPU atom data init tim
e
r issue
commit
|
commitdiff
|
tree
2019-10-09
Berk
H
e
s
s
Fix rando
m
energy
and
v
irial
w
i
t
h
P
ME on GPU
o
n a PME
.
.
.
commit
|
commitdiff
|
tree
2019-10-08
Berk
Hess
Make
nbnx
m
a proper module
commit
|
commitdiff
|
tree
2019-10-08
Berk Hess
Simplify ew
a
ld_L
R
c
or
r
ection() ca
l
l
si
g
nat
u
r
e
commit
|
commitdiff
|
tree
2019-10-04
B
e
rk H
e
ss
Fi
x
random energy and
v
irial with
PME
o
n G
P
U
on a
P
M
E
.
.
.
commit
|
commitdiff
|
tree
2019-10-03
B
e
rk Hess
Fix GPU at
o
m data init
timer issu
e
commit
|
commitdiff
|
tree
2019-10-03
Berk Hess
U
se gmx::Range for iZo
n
e
s in pair sea
r
ch
commit
|
commitdiff
|
tree
2019-10-03
Berk Hess
F
ix
s
etting
maxNumColumns in Nbnxm::Gri
d
S
e
t
commit
|
commitdiff
|
tree
2019-10-02
B
e
rk Hess
Fix
harmless OpenMP write
r
a
c
e
commit
|
commitdiff
|
tree
2019-10-01
Berk
Hess
Use gmx::R
a
nge in domd
e
c
commit
|
commitdiff
|
tree
2019-10-01
Berk Hes
s
Complet
e
ly remove charge grou
p
s
commit
|
commitdiff
|
tree
2019-10-01
Berk H
e
ss
Si
m
plify
DD exclusi
o
n countin
g
commit
|
commitdiff
|
tree
2019-10-01
Berk
H
e
s
s
A
l
ways output co
r
rect
k
inetic at last ste
p
commit
|
commitdiff
|
tree
2019-09-30
Berk Hess
Remove charge g
r
oup c
o
d
e
fr
o
m
for
c
e
rec
commit
|
commitdiff
|
tree
2019-09-30
Berk Hess
A
c
tu
a
lly f
i
x
g
mx wham
with an
g
le geometri
e
s
commit
|
commitdiff
|
tree
2019-09-29
Berk Hess
Increase
t
i3p5 m
i
n
i
m
i
zation
t
est tole
r
ance
commit
|
commitdiff
|
tree
2019-09-28
Berk Hess
Fix CG minimi
z
a
tion
w
it
h
DD
commit
|
commitdiff
|
tree
2019-09-27
Berk
H
e
s
s
Extract gmx
:
:Ran
g
e
commit
|
commitdiff
|
tree
2019-09-27
Ber
k
Hes
s
Fix locatio
n
of an
g
le in vsite figu
r
e
commit
|
commitdiff
|
tree
2019-09-26
Berk Hess
M
a
d
e mdrun appending
work again
commit
|
commitdiff
|
tree
2019-09-24
Berk Hess
Remove
o
bsolete
d
d
_
g
et_ns_rang
e
s()
commit
|
commitdiff
|
tree
2019-09-23
Ber
k
Hess
Limi
t
Zen n
b
nx
m
ke
r
nel
choi
c
e to Zen 1
commit
|
commitdiff
|
tree
2019-09-22
Berk Hess
Remove cgs_gl from g
m
x_domdec_comm
_
t
commit
|
commitdiff
|
tree
2019-09-21
Berk Hess
Fix incorrect shift
fo
r
ces
f
or CMAP
commit
|
commitdiff
|
tree
2019-09-20
Berk Hess
Fix D
D
1 pulse
c
hecks w
i
thout DLB
commit
|
commitdiff
|
tree
2019-09-19
Berk
Hes
s
Remove b
L
ocalC
G
from DD code
commit
|
commitdiff
|
tree
2019-09-19
Berk
H
ess
Remove obsol
e
te m
a
ke_
e
xc
l
us
i
ons_zone
_
cg()
commit
|
commitdiff
|
tree
2019-09-19
Berk Hess
Remove charge group data
f
r
o
m
t
_f
o
rcerec
commit
|
commitdiff
|
tree
2019-09-19
Ber
k
Hess
A
dd h
a
veFreeEnergyWor
k
t
o Domain
L
i
fetimeWorkl
o
ad flags
commit
|
commitdiff
|
tree
2019-09-18
B
e
r
k He
s
s
Added fre
e
-en
e
rgy kernel perfo
r
mance not
e
commit
|
commitdiff
|
tree
2019-09-18
Be
r
k
H
ess
Fix in
c
orre
c
t
D
D ndim
ass
e
rtion
commit
|
commitdiff
|
tree
2019-09-17
B
erk H
e
ss
Remove spur
i
ous newline f
r
o
m lo
g
fi
l
e
commit
|
commitdiff
|
tree
2019-09-17
B
erk Hes
s
Fix todos for
upda
t
e groups
commit
|
commitdiff
|
tree
2019-09-16
Berk Hes
s
Re
m
o
ve obsolete mdp option ns-type
commit
|
commitdiff
|
tree
2019-09-16
Berk He
s
s
A
d
d virtual site type 2FD
commit
|
commitdiff
|
tree
2019-09-16
Berk Hess
Remove cut-off schemes
f
rom
m
anual
commit
|
commitdiff
|
tree
2019-09-16
Berk Hess
Add option requ
e
s
t
1
D DD
w
i
t
h 1 pulse
commit
|
commitdiff
|
tree
2019-09-13
Be
r
k Hess
Fi
x
nonbo
n
d
ed-be
n
ch compi
l
ation issue
commit
|
commitdiff
|
tree
2019-09-13
Berk Hess
A
dd nb
n
xm kernel ben
c
hmark tool
commit
|
commitdiff
|
tree
2019-09-12
B
er
k
Hess
Upda
t
ed mdp document
a
ti
o
n f
o
r
gro
u
p scheme r
e
moval
commit
|
commitdiff
|
tree
2019-09-12
Berk
H
e
ss
Fix m
a
s
t
e
r not
c
ompiling
commit
|
commitdiff
|
tree
2019-09-12
Berk Hess
Enable TPI with the Verlet c
u
t-off s
c
h
e
me
commit
|
commitdiff
|
tree
2019-09-09
B
e
r
k
H
e
s
s
Remove incorre
c
t check with rf-zero
commit
|
commitdiff
|
tree
2019-09-09
Berk Hess
Extract
Ca
r
t
esian
d
ata from
DD
R
ankSetup
commit
|
commitdiff
|
tree
2019-09-09
Berk Hess
Rename DDSetu
p
t
o
DDGridSetup
commit
|
commitdiff
|
tree
2019-09-09
Berk H
e
s
s
Clean
u
p PME r
a
nk variables
commit
|
commitdiff
|
tree
2019-09-09
Berk Hess
R
efactor init_d
o
main_de
c
o
m
p
ositi
o
n(
)
commit
|
commitdiff
|
tree
2019-09-06
Berk
Hess
Extract getting of DD
R
ankSetup
commit
|
commitdiff
|
tree
2019-09-06
Berk Hes
s
Add PP grid info to DDRankSetup
commit
|
commitdiff
|
tree
2019-09-05
Berk Hess
Extrac
t
DD
R
ankSetup from gmx_
d
omdec_comm_t
commit
|
commitdiff
|
tree
2019-09-05
Be
r
k He
s
s
Split off g
e
tting of t
h
e DD setup
commit
|
commitdiff
|
tree
2019-09-04
B
e
rk He
s
s
Collect settin
g
s for
DD in DD
S
ettings
commit
|
commitdiff
|
tree
2019-09-04
B
e
rk Hess
Extr
a
c
t
getting of D
D
Syst
e
mInf
o
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
Si
m
plify handling
o
f DD bo
n
de
d
dis
t
an
c
es
commit
|
commitdiff
|
tree
2019-09-04
B
erk He
s
s
Move co
n
strai
n
t and bon
d
ed fil
t
ering info into
DDSystemInfo
commit
|
commitdiff
|
tree
2019-09-04
B
e
rk Hess
M
ove up
d
at
e
grouping to DDSystemIn
f
o
commit
|
commitdiff
|
tree
2019-09-04
Berk H
e
ss
Chan
g
e D
D
pme force bu
f
fer t
o
std:
:
vector
commit
|
commitdiff
|
tree
2019-09-04
B
e
r
k
Hess
Initialize all members of gmx
_
d
o
mdec_t
commit
|
commitdiff
|
tree
2019-09-03
Berk Hess
Ext
r
a
c
t DDSystemI
n
fo from gmx_domdec_
c
omm_t
commit
|
commitdiff
|
tree
next