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
GROMACS version 2020.2
2019-11-25
Arte
m
Zhmu
r
ov
Fix index mapping i
s
s
ue with L
I
NCS on GPU
commit
|
commitdiff
|
tree
2019-11-20
Paul
Bauer
Merge 'orig
i
n
/
r
elease-2019' in
t
o release-2020
commit
|
commitdiff
|
tree
2019-11-20
Mar
k
Abraham
Quiet uninitial
i
zed variab
l
e warn
i
ng wit
h
clang 9
commit
|
commitdiff
|
tree
2019-11-17
Szilárd Páll
Trigg
e
r ocl
_
nbnx
m
_
k
e
rnel
s
target with clang-
t
id
y
commit
|
commitdiff
|
tree
2019-11-17
M
.
Eric Irrgan
g
Remove extra
n
eous file
.
commit
|
commitdiff
|
tree
2019-11-17
M
.
Eric
I
rrga
n
g
Add
transit
i
onal links for onlin
e
gmxapi
P
ython pac
k
age
.
.
.
commit
|
commitdiff
|
tree
2019-11-17
M
.
Eric Irrga
n
g
Improve gmxapi Dockerfi
l
es
.
commit
|
commitdiff
|
tree
2019-11-17
Szilárd Pál
l
Fi
x
clan
g
-tidy 8 war
n
i
n
g
s
in OpenCL nbnxm k
e
r
n
els
commit
|
commitdiff
|
tree
2019-11-16
M
a
rk Abra
h
am
Stop testing that hwloc cache-si
z
e det
e
ction wo
r
ks
.
.
.
commit
|
commitdiff
|
tree
2019-11-14
Pa
u
l
Bauer
Fix formatting error
commit
|
commitdiff
|
tree
2019-11-13
Erik
L
i
n
dahl
Updated physical const
a
n
t
s to CODATA 2018
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eric Irrg
a
ng
Ach
i
eve gmxap
i
fr15
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eric Irr
g
ang
Updates to gmxa
p
i FR15 acceptance test
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eric Irrgang
U
p
date not
e
s
and test
s
regardi
n
g g
m
xapi a
c
ceptance
.
.
.
commit
|
commitdiff
|
tree
2019-11-09
Alan Gray
M
o
dern
i
ze n
a
min
g
in GPU buffer o
p
s
ke
r
nels
commit
|
commitdiff
|
tree
2019-11-09
e
j
jordan
Fix mdp
par
a
meter han
d
l
ing in
m
drun tes
t
s
commit
|
commitdiff
|
tree
2019-11-08
M
.
Eric Irrgang
Fix bug
i
ntroduce
d
b
y
clang-
f
ormat reformat
.
commit
|
commitdiff
|
tree
2019-11-07
Paul Bauer
App
l
y
c
lang-form
a
t t
o
s
o
urce
t
ree
commit
|
commitdiff
|
tree
2019-11-06
Eri
k
Lind
a
hl
Wo
r
k around bro
k
en Apple
c
ompilers in Mac OS 10
.
1
5
commit
|
commitdiff
|
tree
2019-11-04
M
.
Eric Irrgang
Upd
a
te gm
x
api Pyt
h
o
n docum
e
nt
a
t
i
on in
s
tructions
.
commit
|
commitdiff
|
tree
2019-11-03
M
.
E
r
ic Irrgang
Update Sph
i
nx
l
ink
.
commit
|
commitdiff
|
tree
2019-11-03
M
.
Eric Irrgang
Fix typos
.
commit
|
commitdiff
|
tree
2019-11-01
Paul
Bauer
Second beta release of GROMACS 2020
commit
|
commitdiff
|
tree
2019-11-01
Christian Blau
Fix cross-correlation calcula
t
ion instabilit
y
commit
|
commitdiff
|
tree
2019-11-01
Szilá
r
d Páll
Rename r
e
ference checksum generatin
g
target
commit
|
commitdiff
|
tree
2019-11-01
S
zilárd Páll
Use "-" in c
h
eck
s
um-related version suffi
x
commit
|
commitdiff
|
tree
2019-11-01
Szilárd Páll
Impr
o
ve workload data structure
s
' doc
s
commit
|
commitdiff
|
tree
2019-11-01
Alan Gray
Remove en
e
rgy ste
p
d
epende
n
ce on GPU f
o
r
c
e
buffer
ops
commit
|
commitdiff
|
tree
2019-11-01
Berk H
e
ss
A
dd
h
av
e
EwaldSu
r
faceContributio
n
to SimulationWo
r
klo
a
d
commit
|
commitdiff
|
tree
2019-11-01
M
.
Eric Irrg
a
n
g
Normalize sample
_
restraint targ
e
t
names
.
commit
|
commitdiff
|
tree
2019-11-01
P
a
u
l Bauer
Prepare for 2
0
2
0
b
eta 2
commit
|
commitdiff
|
tree
2019-11-01
Paul
B
auer
Add validatio
n
of t
a
rball bu
i
lds
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eri
c
Irrgang
A
llo
w
validation of the g
e
ne
r
a
ted CMake toolchain file
.
commit
|
commitdiff
|
tree
2019-10-31
Paul Bauer
Use ty
p
e of explicit
size in
inm
e
mo
r
yser
i
alize
r
commit
|
commitdiff
|
tree
2019-10-29
Pascal Merz
Fix com
p
a
t
ibility check of modular simulato
r
commit
|
commitdiff
|
tree
2019-10-29
Berk Hess
Add
mdr
u
n GPU update docu
m
entatio
n
commit
|
commitdiff
|
tree
2019-10-29
Berk Hess
F
i
x Ewald dipole c
o
r
r
ectio
n
with G
P
U update
commit
|
commitdiff
|
tree
2019-10-29
Pau
l
Bauer
Mer
g
e "Merge bran
c
h
'release-2019' in
t
o m
a
ster"
commit
|
commitdiff
|
tree
2019-10-29
Paul Bauer
Merge branch 'r
e
leas
e
-2019
'
into mast
e
r
commit
|
commitdiff
|
tree
2019-10-29
Alan Gray
Ex
p
lic
i
tly destroy
P
M
E-
P
P GPU commu
n
ic
a
t
ion object
commit
|
commitdiff
|
tree
2019-10-28
M
.
Eric
I
r
r
g
a
ng
Update
bu
n
dle
d
py
b
ind
.
commit
|
commitdiff
|
tree
2019-10-27
M
.
Eric Irr
g
ang
Fix CMake
m
essage
t
ypo
.
commit
|
commitdiff
|
tree
2019-10-27
P
ascal Me
r
z
Enable fo
r
ced rotatio
n
fo
r
modular si
m
ulato
r
commit
|
commitdiff
|
tree
2019-10-23
M
.
Eric
I
rrgang
Suppress s
o
m
e
output
w
h
e
n samp
l
e_restraint is built
.
.
.
commit
|
commitdiff
|
tree
2019-10-23
Pascal Merz
Adapt enum
to
s
tyle c
o
nv
e
ntion (modular simulator)
commit
|
commitdiff
|
tree
2019-10-23
P
ascal
M
erz
Sm
a
l
l improvement to Energ
y
Element (modular
s
imulato
r
)
commit
|
commitdiff
|
tree
2019-10-22
Pascal Merz
Fix DomD
e
c step
(
modular simulat
o
r
)
commit
|
commitdiff
|
tree
2019-10-22
Pa
s
cal Merz
Fix Pme
L
oa
d
BalanceHelper in
i
tializa
t
io
n
(modular s
i
mulat
o
r)
commit
|
commitdiff
|
tree
2019-10-21
M
.
E
r
i
c Irrg
a
ng
Add trajectory outpu
t
to mdr
u
n operati
o
n
.
commit
|
commitdiff
|
tree
2019-10-18
Berk Hess
Update
g
rompp
cutof
f
-sch
e
me warnings
commit
|
commitdiff
|
tree
2019-10-16
Sz
i
lá
r
d
P
á
l
l
Make t
h
e wait
o
n no
n
bo
n
d
ed GPU re
s
ults cond
i
tional
commit
|
commitdiff
|
tree
2019-10-15
M
.
Eri
c
Irr
g
ang
Add
g
eneric check for gm
x
api su
p
port
l
ibr
a
ry to Pytho
n
.
.
.
commit
|
commitdiff
|
tree
2019-10-09
B
e
rk Hess
Increase spc minimization test tolerance
commit
|
commitdiff
|
tree
2019-10-09
Berk He
s
s
Fix random energy and vi
r
ial with PM
E
on GPU on a
PME
.
.
.
commit
|
commitdiff
|
tree
2019-10-03
M
.
E
ric Irrgang
Build gmxapi documentation i
n
m
ain G
R
OMACS document
a
t
ion
.
commit
|
commitdiff
|
tree
2019-10-02
Pa
u
l
Bauer
F
ix failures
in clan
g
-8
ni
g
htly build
commit
|
commitdiff
|
tree
2019-10-02
Pa
u
l Ba
u
e
r
Pre
p
are f
o
r 2019
.
5
commit
|
commitdiff
|
tree
2019-10-02
Paul Ba
u
e
r
GROMACS version 2019
.
4
commit
|
commitdiff
|
tree
2019-10-01
B
e
rk Hess
Alw
a
ys out
p
ut c
o
rrect ki
n
etic at last step
commit
|
commitdiff
|
tree
2019-10-01
Pa
s
cal Merz
Output
c
o
rre
c
t kinetic at
l
ast
step (modular
si
m
ulato
r
)
commit
|
commitdiff
|
tree
2019-09-27
Berk Hess
Fix l
o
cation of angle i
n
vsite figu
r
e
commit
|
commitdiff
|
tree
2019-09-27
M
ark
A
bra
h
am
A
d
d tests
f
or
e
dit
c
onf file
conversion with
ind
e
xing
commit
|
commitdiff
|
tree
2019-09-26
Paul Ba
u
er
Revert "Remove
update flag
a
g
a
in
"
commit
|
commitdiff
|
tree
2019-09-25
Paul Bauer
GROMACS
2
020 first beta re
l
ease
commit
|
commitdiff
|
tree
2019-09-25
Mark Ab
r
ah
a
m
F
i
x log fil
e
flag output
commit
|
commitdiff
|
tree
2019-09-24
Magnus Lundborg
Add
.
part0001
.
to fi
l
es fr
o
m the f
i
rst run with -noappend
.
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
M
erge bran
c
h rel
e
ase-2019 into master
commit
|
commitdiff
|
tree
2019-09-23
Christian
B
lau
Gro
m
pp error
f
or mismatch
i
ng nst for ene
r
gy cal
u
lation
.
.
.
commit
|
commitdiff
|
tree
2019-09-23
Ch
r
i
s
ti
a
n Blau
Amendme
n
t
s to density
f
ittin
g
manual sect
i
o
n
commit
|
commitdiff
|
tree
2019-09-23
Mar
k
Ab
r
aham
Fixes
t
o b
r
oke
n
CUDA com
p
iler flag
s
commit
|
commitdiff
|
tree
2019-09-23
Pa
s
cal Merz
Make CheckpointH
e
lper saf
e
r a
n
d easie
r
to us
e
commit
|
commitdiff
|
tree
2019-09-18
Christian
B
lau
Add mdp option documen
t
ation fo
r
d
e
nsity fitting
.
commit
|
commitdiff
|
tree
2019-09-17
B
erk
H
ess
Fix todos for up
d
ate
gr
o
up
s
commit
|
commitdiff
|
tree
2019-09-17
Pascal
M
erz
Fix modular simul
a
tor MPI b
u
g
s
commit
|
commitdiff
|
tree
2019-09-17
Pas
c
a
l
Merz
Make mod
u
l
ar
simulator the
defa
u
lt cod
e
pa
t
h fo
r
m
d
.
.
.
commit
|
commitdiff
|
tree
2019-09-17
Pascal Merz
Fi
x
fo
r
ce elemen
t
commit
|
commitdiff
|
tree
2019-09-17
Pascal M
e
rz
E
n
abl
e
checkpointing fo
r
modular simulat
o
r
commit
|
commitdiff
|
tree
2019-09-15
M
.
Eri
c
Irrgang
Import gmxapi doc
s
to main GROMACS docs di
r
ec
t
o
r
y
.
commit
|
commitdiff
|
tree
2019-09-13
Paul Bauer
A
dd list of u
n
supported functions in 20
2
0
commit
|
commitdiff
|
tree
2019-09-13
Berk
Hess
A
d
d nb
n
x
m
ke
r
nel benchmark tool
commit
|
commitdiff
|
tree
2019-09-12
B
e
r
k
Hess
Up
d
ated
mdp doc
u
mentat
i
on for group
s
cheme removal
commit
|
commitdiff
|
tree
2019-09-12
C
hristian B
l
au
Manual entry
for
density guid
e
d
s
i
mu
l
a
tions
commit
|
commitdiff
|
tree
2019-09-12
Erik L
i
nd
a
h
l
Added S
I
MD cbrt and i
n
vcbrt fun
c
tio
n
s
commit
|
commitdiff
|
tree
2019-09-11
P
aul Bauer
Disable fa
l
se
p
ositive wa
r
ning in
I
CC
a
n
d
MSV
C
commit
|
commitdiff
|
tree
2019-09-10
Magnus Lundborg
M
o
re templating
o
f gm
x
_nb_free_energy_kernel()
commit
|
commitdiff
|
tree
2019-09-10
Szilárd Páll
Eliminate raw fo
r
ce flags in
do
_
force_low
l
evel()
commit
|
commitdiff
|
tree
2019-09-10
Mark
A
braham
Use
m
o
r
e
RAII semanti
c
s w
i
th t_commrec
commit
|
commitdiff
|
tree
2019-09-09
Berk
H
e
s
s
Extra
c
t Cartes
i
an data from DDR
a
nkSetup
commit
|
commitdiff
|
tree
2019-09-09
Christian B
l
au
A
d
ding every N-st
e
p
s opt
i
on to densityfitting
commit
|
commitdiff
|
tree
2019-09-04
Szilárd P
á
l
l
Cent
r
alize mo
r
e MD/fo
r
ce shedu
l
e flags
commit
|
commitdiff
|
tree
2019-09-02
Berk Hess
Fix
i
ncorre
c
t rvdw
on GPU
w
i
t
h
rvdw<rcou
l
omb
commit
|
commitdiff
|
tree
2019-08-30
Christi
a
n B
l
au
C
o
ns
t
ructing local atom sets for density
fi
t
ting
commit
|
commitdiff
|
tree
2019-08-30
Mar
k
Abraham
Fix bu
i
ld
m
atr
i
ces
commit
|
commitdiff
|
tree
2019-08-29
Er
i
k Lindahl
Some quotes I bumped into
l
ast week
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
Have
s
elect
i
o
n
s available for
mdrun only
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
Improve
d
us
a
bility
o
f grompp by rejecting more invalid
.
.
.
commit
|
commitdiff
|
tree
2019-08-26
Mar
k
Abrah
a
m
Make
FEP
rerun
tests cover the intended lambda space
commit
|
commitdiff
|
tree
2019-08-26
M
ark A
b
raham
Fix pairlist bug
commit
|
commitdiff
|
tree
2019-08-23
Erik L
i
ndahl
Def
a
ult to AVX2_256 SIMD for Ze
n
2
commit
|
commitdiff
|
tree
2019-08-22
Mark Ab
r
a
h
a
m
Fix releas
e
matrix
commit
|
commitdiff
|
tree
next