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
Update the message on whether update and constraints are offloaded
2020-03-02
Artem Zhmurov
U
p
date
t
he messa
g
e
o
n
whether update
a
nd c
o
nstraints
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
P
aul Bauer
Rem
o
v
e
frozen atoms f
r
om
V
C
M groups
commit
|
commitdiff
|
tree
2020-02-27
Pascal Merz
Loose
n
gmxapi stopsign
a
ler test
commit
|
commitdiff
|
tree
2020-02-27
Pas
c
al Me
r
z
Extrac
t
an
d
expose function to de
t
ermine wh
e
the
r
molecules
.
.
.
commit
|
commitdiff
|
tree
2020-02-26
Szilá
r
d
Páll
Remove outdated PME-GPU l
i
mitation in user g
u
i
de
commit
|
commitdiff
|
tree
2020-02-25
Magnus Lundbor
g
F
ix out of s
y
n
c
check
p
oi
n
t
file
s
i
n
s
imulations sharing
.
.
.
commit
|
commitdiff
|
tree
2020-02-24
P
aul B
a
uer
Fix clang-6
im
a
ge
t
e
m
plate
commit
|
commitdiff
|
tree
2020-01-29
Pau
l
Bau
e
r
Workarou
n
d for Gitlab arc
h
ive size
commit
|
commitdiff
|
tree
2020-01-17
Paul
B
auer
Fix bad link in develo
p
er
d
ocs
commit
|
commitdiff
|
tree
2020-01-17
Berk H
e
ss
Add check for shells and GPU update
commit
|
commitdiff
|
tree
2020-01-13
Pau
l
Bauer
Re
v
e
rt "Exclude build-system
f
il
e
s from CPack
"
commit
|
commitdiff
|
tree
2020-01-13
C
h
ris
t
oph Jungh
a
ns
gm
x
Man
a
geM
P
I
.
cmake
:
c
o
nvert MPI FLA
G
S to lists
commit
|
commitdiff
|
tree
2020-01-03
M
.
Eric Irrgan
g
Remo
v
e transi
t
ional links for
o
nline gmxap
i
Pyth
o
n
.
.
.
commit
|
commitdiff
|
tree
2020-01-01
Paul Ba
u
e
r
GROMACS 2
0
20 release
commit
|
commitdiff
|
tree
2020-01-01
Erik L
i
ndahl
Add link to paper ex
p
laining
G
ROMOS twin-ran
g
e
issues
.
commit
|
commitdiff
|
tree
2019-12-31
Mark Abraham
Avoid
386 O3
c
odegen bu
g
e
v
en more
commit
|
commitdiff
|
tree
2019-12-31
A
r
tem Zhmurov
Inform user wh
y
forc
i
ng
G
P
U upda
t
e
is not pos
s
ible
commit
|
commitdiff
|
tree
2019-12-31
Arte
m
Zhmurov
Add descript
i
on of G
M
X_FORCE
_
UP
D
ATE_DEF
A
ULT_GPU dev
.
.
.
commit
|
commitdiff
|
tree
2019-12-31
A
r
tem Zhm
u
r
ov
Fix gpuupdate mat
r
i
x
commit
|
commitdiff
|
tree
2019-12-28
Artem Zhmurov
Change
the be
h
avior of the GPU update UI
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
Merge "Merge origin/re
l
ease-2019 into
release-202
0
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
R
e
mov
e
membe
d
from features
commit
|
commitdiff
|
tree
2019-12-20
Szilárd Páll
Enable buff
e
r
o
ps when G
M
X_GPU_D
D
_COMMS i
s
set
commit
|
commitdiff
|
tree
2019-12-19
Paul
B
a
uer
Fix regressiontests fail
i
ng
w
ith
c
te
s
t
commit
|
commitdiff
|
tree
2019-12-18
P
a
ul Bau
e
r
Ignore
build host f
o
r
CI builds
commit
|
commitdiff
|
tree
2019-12-17
Mark A
b
raham
Fix that tests int
e
nded for
m
ulti
p
le
r
anks run that way
commit
|
commitdiff
|
tree
2019-12-16
S
z
ilárd
Páll
Fix t
h
e GPU bonded stream wit
h
1 PP + 1 PM
E
rank
commit
|
commitdiff
|
tree
2019-12-15
C
h
ristian B
l
au
Fix densit
y
fitting st
a
lling a
n
d energies
commit
|
commitdiff
|
tree
2019-12-14
Mark Abr
a
ham
S
impl
i
fy gmxapi RPATH han
d
ling
commit
|
commitdiff
|
tree
2019-12-12
Artem Zhmurov
Allow us
i
ng
G
P
U
u
pdate wi
t
h DD and update group
s
commit
|
commitdiff
|
tree
2019-12-11
Mark Abraham
Docume
n
t DOMAI
N
DECOM
P
(cr)
c
o
r
rectly
commit
|
commitdiff
|
tree
2019-12-04
Ma
r
k A
b
raham
Adde
d
Op
e
nCL
bui
l
d
to release matrix
commit
|
commitdiff
|
tree
2019-12-04
Mark A
b
raham
Removed unnec
e
s
s
ary link_dir
e
cto
r
ies com
m
and fo
r
gtes
t
commit
|
commitdiff
|
tree
2019-11-29
Paul Bauer
Fix build er
r
or without t
h
read or regular mpi
commit
|
commitdiff
|
tree
2019-11-29
Mark Abraham
Merge bran
c
h r
e
lea
s
e
-
2
019 int
o
release-20
2
0
commit
|
commitdiff
|
tree
2019-11-29
Artem Zhmurov
Rename s
o
me variables in GPU Up
d
ate
commit
|
commitdiff
|
tree
2019-11-28
Paul
B
au
e
r
Check for usin
g
correc
t
hwloc headers and runtim
e
commit
|
commitdiff
|
tree
2019-11-28
Artem Zh
m
urov
Cle
a
r dev
i
ce force
buffer if it was reallocated
commit
|
commitdiff
|
tree
2019-11-27
Artem Zhmurov
A
dd method for co
o
r
d
in
a
te
s
s
c
aling i
n
to GP
U
update
.
.
.
commit
|
commitdiff
|
tree
2019-11-27
M
.
E
ric Irrgan
g
A
d
d gmxap
i
_extensio
n
t
e
sts to 'tests' ta
r
get
.
commit
|
commitdiff
|
tree
2019-11-27
Alan Gray
Even
t
-based Depen
d
e
ncy for GP
U
Force Halo Exch
a
nge
commit
|
commitdiff
|
tree
2019-11-26
Mark Abraham
Improve
h
andli
n
g of task-assignment exce
p
tio
n
s
commit
|
commitdiff
|
tree
2019-11-25
Alan Gray
Fix race co
n
dit
i
on in
GP
U
X halo exc
h
ange
w
ith GPU
.
.
.
commit
|
commitdiff
|
tree
2019-11-24
Christ
i
a
n
B
l
au
I
n
MemorySeriali
z
er with endianess
swap
.
commit
|
commitdiff
|
tree
2019-11-21
Mark Abraham
New cool qu
o
te
commit
|
commitdiff
|
tree
2019-11-20
A
r
tem
Zhmurov
Add D2H copies for the chec
k
pointing
commit
|
commitdiff
|
tree
2019-11-20
Artem Zhmurov
Move t
h
e co
p
y of the velocities for the output
c
lo
s
er
.
.
.
commit
|
commitdiff
|
tree
2019-11-20
B
erk Hess
Quiet pdb2gmx and use gmx_fatal
commit
|
commitdiff
|
tree
2019-11-20
M
.
Eric Irrgang
Remove stub
c
ont
e
nt fro
m
gmxapi docs
.
commit
|
commitdiff
|
tree
2019-11-16
Mark A
b
raham
Relax
e
d list
e
d for
c
es
test tolerances
commit
|
commitdiff
|
tree
2019-11-06
Berk He
s
s
Deprecated sc-r-power=4
8
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Add build for clang-format
commit
|
commitdiff
|
tree
2019-11-04
P
aul Bauer
Spli
t
up source
code formatting script
s
commit
|
commitdiff
|
tree
2019-11-04
Teemu Mur
t
ola
Update clan
g
-format c
o
nfig
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric Ir
r
gang
I
m
p
r
o
ve uniformit
y
of
O
S X CMake configur
a
tion
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric
Irr
g
ang
Re
s
tore C
M
ak
e
convenience tar
g
ets fo
r
sampl
e
_restra
i
nt
.
commit
|
commitdiff
|
tree
2019-10-31
Al
a
n Gray
Remove
dead
code
f
or nbnxm H2D
co
o
r
dinate copy event
commit
|
commitdiff
|
tree
2019-10-31
Alan Gr
a
y
Bug fix for event passed to GPU comm
f
e
a
t
ures
commit
|
commitdiff
|
tree
2019-10-31
Pasc
a
l
Merz
Check fo
r
c
o
n
tradicting environm
e
nt va
r
iab
l
es
(
m
o
dular
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Mark
Ab
r
a
ham
Tests
fo
r
va
l
id period
i
c actio
n
s
commit
|
commitdiff
|
tree
2019-10-29
M
.
Eric Irrgang
Disable its tests wh
e
n sam
p
l
e
_restraint is
not the
.
.
.
commit
|
commitdiff
|
tree
2019-10-29
M
.
Eric Irrga
n
g
D
e
crease th
e
maximum
a
llowe
d
Py
t
hon ver
s
ion f
o
r gmxapi
.
commit
|
commitdiff
|
tree
2019-10-29
Ar
t
em Zhmurov
D
isable GP
U
u
pdat
e
when coo
r
dina
t
es
sw
a
ppi
n
g
is enabl
e
d
commit
|
commitdiff
|
tree
2019-10-24
Berk Hess
A
d
d bool useDomai
n
Decompos
i
tion in mdrunner
commit
|
commitdiff
|
tree
2019-10-24
Berk Hess
Add gm
x
_m
t
op_interaction_count()
commit
|
commitdiff
|
tree
2019-10-23
ejj
o
rdan
M
a
ke t_next
n
b
a
n
impl
e
mentation detail
commit
|
commitdiff
|
tree
2019-10-23
Pas
c
al Merz
C
orr
e
c
t
for skewed bo
x
befo
r
e do
m
ain dec
o
mposition
.
.
.
commit
|
commitdiff
|
tree
2019-10-23
Alan
G
ray
Enable GPU Peer Access in GPU Utilities
commit
|
commitdiff
|
tree
2019-10-22
ej
j
ordan
Remove
u
nused functions from gm
x
preproce
s
s
commit
|
commitdiff
|
tree
2019-10-22
Berk Hess
Requ
i
re -ei for es
s
e
n
t
ia
l
d
y
n
am
i
cs
commit
|
commitdiff
|
tree
2019-10-22
ejjordan
R
emov
e
unuse
d
function generate_excls and m
a
ke clean_excls
.
.
.
commit
|
commitdiff
|
tree
2019-10-15
Berk
H
ess
Con
s
t cor
r
e
c
tness for genhydro
commit
|
commitdiff
|
tree
2019-10-15
Paul Bauer
Fix bug in preproc
e
ssing
commit
|
commitdiff
|
tree
2019-10-14
M
.
Eric Irr
g
ang
Fix logic
error in gmxapi
.
ve
r
s
i
on
.
api_is_at_least(
)
.
commit
|
commitdiff
|
tree
2019-10-13
Mark Abraham
Ensure envi
r
onment va
r
iable use does
not give warnings
commit
|
commitdiff
|
tree
2019-10-12
Berk Hess
Ad
d
class FixedCapacityVecto
r
commit
|
commitdiff
|
tree
2019-10-12
Artem Zhmurov
Cen
t
raliz
e
manag
e
me
n
t
of coo
r
d
ina
t
es ready on GPU event
commit
|
commitdiff
|
tree
2019-10-08
Prashanth Kandur
i
Fus
e
d t
w
o if
branc
h
es wi
t
h
the
s
ame con
d
itio
n
al
commit
|
commitdiff
|
tree
2019-10-02
Carsten
Kutzner
Upda
t
e the www link to the Dox
y
gen
d
ocumentat
i
on in
.
.
.
commit
|
commitdiff
|
tree
2019-10-02
Berk Hess
Fix har
m
less
O
penMP write rac
e
commit
|
commitdiff
|
tree
2019-10-02
Mark
A
br
a
h
am
Improve
P
M
E
te
s
ting
commit
|
commitdiff
|
tree
2019-10-01
Berk Hess
Use gmx::Range in
domdec
commit
|
commitdiff
|
tree
2019-10-01
Artem Zh
m
urov
StatePropagatorDataGpu objec
t
to manage GPU forces
.
.
.
commit
|
commitdiff
|
tree
2019-10-01
Mark Abraham
Fix icc warnings
commit
|
commitdiff
|
tree
2019-10-01
Be
r
k H
e
ss
Completel
y
remove charge groups
commit
|
commitdiff
|
tree
2019-10-01
Paul Bau
e
r
F
i
x
c
h
ain ID handling in make_nd
x
commit
|
commitdiff
|
tree
2019-10-01
Christoph
J
unghans
c
m
ake: ad
d
m
i
ssing header
t
o leg
a
c
y api
commit
|
commitdiff
|
tree
2019-10-01
Mark
A
b
r
a
ham
Removed depe
n
den
c
y on c
o
mm
r
e
c
of
m
drun se
t
up
commit
|
commitdiff
|
tree
2019-09-30
Carsten Kut
z
ner
M
ove ForceProvider
s
class into th
e
g
m
x namespace
commit
|
commitdiff
|
tree
2019-09-30
Mark Abraham
Ma
k
e a builde
r
for DD
commit
|
commitdiff
|
tree
2019-09-30
B
e
r
k
H
ess
Re
m
o
ve charge group code from forcer
e
c
commit
|
commitdiff
|
tree
2019-09-30
Szil
á
r
d
P
á
ll
Make the wai
t
on PME GPU results conditional
commit
|
commitdiff
|
tree
2019-09-27
Mark Abrah
a
m
Improve M
i
Mi
C
test
implement
a
tion
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Fix gro fil
e
output with index groups
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
F
i
x gr
o
fi
l
e output with index groups
commit
|
commitdiff
|
tree
2019-09-27
Mark
A
braham
Remove leftover supp
o
rt for
pr
e
-9
.
0 CUDA
commit
|
commitdiff
|
tree
2019-09-24
Paul Ba
u
e
r
Add test for noappend
commit
|
commitdiff
|
tree
2019-09-24
M
a
rk A
b
raham
F
i
x
no
-
MPI CUDA build
commit
|
commitdiff
|
tree
2019-09-24
Mark
Abra
h
am
M
erge "Merge branch re
l
ease-
2
019 into mas
t
er"
commit
|
commitdiff
|
tree
2019-09-24
M
ar
k
A
b
raha
m
Fix clang
u
n
used-function wa
r
nings
commit
|
commitdiff
|
tree
next