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
Fix duplicate variables parameter.
2020-03-23
M
.
Er
i
c Irrgang
Fi
x
duplicate v
a
riables parameter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrg
a
ng
Add requi
r
e
d
Infrastructu
r
e for Gitl
a
b m
e
rges
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Normalize naming
f
or groma
c
s
build/test
i
ng job
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgan
g
Re
m
ove some unnece
s
sary
indirection in job d
e
finitions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric I
r
r
g
a
n
g
Consolidate
.
us
e
-clangX CI job
mix-i
n
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
rrgang
Consolidate
.
use-gc
c
X CI job mix-in
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrg
a
ng
Adopt CI jo
b
nami
n
g guide
l
ines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric Irrgang
Normalize GitLab
-
CI *cach
e
* parameter
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irrgang
Merg
e
en
v
ironment suppor
t
into g
l
oba
l
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c Irrgang
M
o
v
e
.
build-te
m
plate
.
yml definition
s
closer
to point
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge *-test-tem
p
late
.
ym
l
into
testin
g
-matrix
.
g
itlab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eri
c
Ir
r
gang
Merge
.
test-runner-template
.
yml into testing-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric Irrgang
Me
r
ge
.
test-script-templat
e
.
yml into testing-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric I
r
rgang
Merge
.
r
e
gressiontest-template
.
yml into archive confi
g
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric Irrgang
Consolidate documentat
i
on templ
a
tes
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrg
a
ng
Reorganize release tem
p
lates
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Add document
f
or c
o
ntain
e
rization infrastruct
u
re
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Alph
a
betize list
for readability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Reforma
t
arguments for readability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irr
g
ang
B
ui
l
d MPI in Dockerfile
.
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmuro
v
Use DeviceS
t
re
a
m init(
.
.
.
) function to create streams
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
M
ake DeviceS
t
ream into a class
commit
|
commitdiff
|
tree
2020-03-13
Ber
k
Hess
Add t
e
sts for Ewald
s
urface te
r
ms
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Irr
g
ang
F
ree up Docker
image tag na
m
espace
.
commit
|
commitdiff
|
tree
2020-03-06
M
ark Abraham
Simp
l
ify compiling G
P
U code
for t
e
sts
commit
|
commitdiff
|
tree
2020-03-04
Paul Bauer
M
erge "Merge branch
release-
2
020 int
o
mas
t
er"
commit
|
commitdiff
|
tree
2020-03-04
Ch
r
istian Blau
Save e
x
c
luded
n
o
n
-bo
n
ded interactions in
.
tpr
file
commit
|
commitdiff
|
tree
2020-03-04
Chri
s
tian Blau
Add clas
s
h
elper macro to forbid copy, move and any
.
.
.
commit
|
commitdiff
|
tree
2020-03-04
Paul Bauer
Merge branch release-2020
i
nto
m
a
s
ter
commit
|
commitdiff
|
tree
2020-03-03
Paul Baue
r
Prepare fo
r
2020
.
2
commit
|
commitdiff
|
tree
2020-03-03
P
aul Bau
e
r
Version 2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
Ala
n
Gray
Allow PME coordi
n
ate send before H2D co
o
rdina
t
e tran
s
f
e
r
commit
|
commitdiff
|
tree
2020-03-03
M
a
g
nus
L
undborg
S
t
ore dHdL for all n
e
igh
b
or lambd
a
s
commit
|
commitdiff
|
tree
2020-03-02
Berk
Hes
s
Fi
x
gr
o
mp
p
u
nbound atom check
commit
|
commitdiff
|
tree
2020-03-02
Be
r
k Hess
F
i
x nrdf
w
ith p
a
rtial C
O
MM remova
l
commit
|
commitdiff
|
tree
2020-03-02
P
a
u
l
B
a
uer
Revert "Re
m
ove fr
o
zen atom
s
from VCM
g
roups"
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
M
erge bra
n
ch release-2
0
19 int
o
r
e
l
e
ase-2020
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Define all CPU
N
B kernels
commit
|
commitdiff
|
tree
2020-02-28
Jonathan Vincen
t
M
oves c
a
ll
to
choose best perfor
m
aing kernels to pme_
g
pu_rei
.
.
.
commit
|
commitdiff
|
tree
2020-02-28
Pau
l
Bauer
Version 2
0
19
.
6
commit
|
commitdiff
|
tree
2020-02-27
P
a
s
cal Merz
Use legac
y
code pat
h
for
t
_
g
r
a
ph (modular simulato
r
)
commit
|
commitdiff
|
tree
2020-02-25
Szilá
r
d
P
áll
I
mprove
G
P
U up
d
a
te t
a
sks a
s
sig
n
ment
c
onsisten
c
y
commit
|
commitdiff
|
tree
2020-02-25
Paul Bauer
Avoid i
n
teger ove
r
flow
in dispersion corr
e
ction
commit
|
commitdiff
|
tree
2020-02-25
Paul Bauer
Re
v
e
r
t "Expose vsite c
o
unti
n
g"
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric
I
rrgang
Make
g
m
x
api
.
version
.
ha
s
_feat
u
re warning
m
o
re usef
u
l
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
Use subprocess
.
run instead of subprocess
.
check
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
Impro
v
e
gmx
a
p
i
.
operation error
h
andling
.
commit
|
commitdiff
|
tree
2020-02-24
Pascal Merz
Use
A
rrayRef in co
m
pute_global
s
commit
|
commitdiff
|
tree
2020-02-21
M
.
Eric Irrgan
g
Simplify
G
itLab
CI
Dockerfil
e
s
.
commit
|
commitdiff
|
tree
2020-02-21
Artem Zhmurov
R
e
factor an
d
enable RVec to float convers
i
on test
commit
|
commitdiff
|
tree
2020-02-10
Sz
i
lárd Páll
Avoid dev
flags in trig
g
ering gpu
u
pdate
n
ightly matrix
commit
|
commitdiff
|
tree
2020-02-10
Sz
i
l
á
r
d
Pá
l
l
Avoid (re)ini
t
ializing
G
PU update withou
t
DD
commit
|
commitdiff
|
tree
2020-02-06
Ar
t
em
Zhmurov
Use RVec instead of float for
x
, v an
d
f de
v
i
ce buffers
commit
|
commitdiff
|
tree
2020-02-06
Szilárd
Páll
Remove mu_t
o
t from c
o
mp
u
te_glo
b
a
ls()
commit
|
commitdiff
|
tree
2020-02-05
Paul Bauer
U
se
mo
r
e MDLogg
e
r in preproces
s
ing
commit
|
commitdiff
|
tree
2020-02-05
Be
r
k Hess
Actually
f
i
x
P
M
E forces w
i
t
h
FE wit
h
o
u
t
perturbed q/LJ
commit
|
commitdiff
|
tree
2020-02-05
Pa
s
cal Merz
Minor improve
m
ents
t
o vcm
.
cpp
commit
|
commitdiff
|
tree
2020-02-05
Pa
s
cal Merz
Merge VV
implement
a
tions of Comp
u
teG
l
o
b
als
E
lement
commit
|
commitdiff
|
tree
2020-02-03
Artem Zhmuro
v
E
n
able GPU
update for s
u
p
p
o
r
ted cases of
FEP
commit
|
commitdiff
|
tree
2020-01-31
Paul Bau
e
r
U
se MDLogge
r
in grom
p
p
commit
|
commitdiff
|
tree
2020-01-31
S
z
il
á
rd P
á
ll
Eliminate the legacyFlags
m
anipulation in d
o
_
force()
commit
|
commitdiff
|
tree
2020-01-31
C
hristian Bla
u
Document
a
tio
n
f
i
x
for lo
c
a
l
at
o
m
s
et data
commit
|
commitdiff
|
tree
2020-01-31
Pascal Merz
StatePropag
a
t
orData
:
Make const box getters const functions
commit
|
commitdiff
|
tree
2020-01-30
Artem Zhmuro
v
Cleani
n
g boolea
n
s
i
n
NBNXM in OpenCL build
commit
|
commitdiff
|
tree
2020-01-29
Szilárd Pá
l
l
Small
i
mprovement in OpenCL error h
a
ndling
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
S
plit and move the chec
k
DeviceBuffer(
.
.
.
) function
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
R
e
move the re
s
t of the dev
i
ce coord
i
na
t
es managemen
t
.
.
.
commit
|
commitdiff
|
tree
2020-01-28
Pa
u
l
Bauer
Merge b
r
anch origin/relea
s
e-2020
i
nto mas
t
er
commit
|
commitdiff
|
tree
2020-01-27
Mar
k
Ab
r
aham
Update some nbnxm ker
n
e
l
constant
s
to constexpr
commit
|
commitdiff
|
tree
2020-01-24
P
aul Bauer
Use
utf-8
for python file
re
a
ding
commit
|
commitdiff
|
tree
2020-01-23
Berk Hess
Fix DD rank c
o
unt
prime check
commit
|
commitdiff
|
tree
2020-01-23
Artem
Zhmurov
Fix a
c
o
u
ple of
c
ommas
i
n cool quotes
commit
|
commitdiff
|
tree
2020-01-23
Gaura
v
Gar
g
Fix PME ch
e
cks
i
n GPU update assi
g
nment decision
commit
|
commitdiff
|
tree
2020-01-21
Paul B
a
uer
Fix documen
t
ation err
o
r with doxygen >
1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-20
Berk Hess
Use ArrayRe
f
(WithPadding)
i
n constraint code
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
Actually f
i
x Gitl
a
b doc build
commit
|
commitdiff
|
tree
2020-01-16
M
ar
k
Ab
r
aham
Make nbnxm headers more self-containe
d
commit
|
commitdiff
|
tree
2020-01-16
Szil
á
r
d
Páll
Fix PME run mode without PME
commit
|
commitdiff
|
tree
2020-01-16
Paul
Ba
u
e
r
Fi
x
n
i
ghtly b
u
ild failure
on G
i
tlab
commit
|
commitdiff
|
tree
2020-01-15
Christoph Jung
h
ans
cmake:
i
nstall pbc
.
h for GMX_INSTALL_LEGACY_API
commit
|
commitdiff
|
tree
2020-01-14
Paul Bauer
U
s
e
utf-8 for python file r
e
ading
commit
|
commitdiff
|
tree
2020-01-08
Roland S
c
hulz
Merge release-2019 into
r
e
l
e
ase-20
2
0
commit
|
commitdiff
|
tree
2020-01-07
Pa
u
l Baue
r
Merge bra
n
c
h
origin/rel
e
ase-20
2
0 into master
commit
|
commitdiff
|
tree
2020-01-07
Erik Lindahl
Write TPR b
o
dy
as opaque XDR data in big-endian
f
o
r
m
at
commit
|
commitdiff
|
tree
2020-01-07
Paul
B
auer
Merge commit
d30f2cb6
f
rom r
e
lea
s
e
-
2020
into master
commit
|
commitdiff
|
tree
2020-01-01
Pau
l
B
auer
Prepare for
2
0
2
0
.
1
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
G
R
OMACS 2020 release
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
Revert "GROM
A
CS 2
0
20 release"
commit
|
commitdiff
|
tree
2019-12-30
Paul Bauer
F
i
x build error with w
r
ong name f
r
om
ca
c
h
e
d cmake file
commit
|
commitdiff
|
tree
2019-12-29
Erik
Lindahl
Wri
t
e TPR
body as opaque XDR data
i
n big-endian
form
a
t
commit
|
commitdiff
|
tree
2019-12-28
M
.
E
r
ic Irrg
a
ng
Resolve CMake
amb
i
guiti
e
s for
gmxap
i
Pyth
o
n
pack
a
ge
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Paul Baue
r
Change
r
eleng t
o
give i
n
f
o
rmation about
G
itlab
commit
|
commitdiff
|
tree
2019-12-28
P
a
ul Baue
r
Exte
n
d
information for GPU
update
commit
|
commitdiff
|
tree
2019-12-28
Mar
k
Abraham
R
e
move GM
X
_CYCLE
C
OUNTERS
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Ex
c
l
u
de bu
i
ld-
s
ys
t
em
files from CPack
commit
|
commitdiff
|
tree
2019-12-28
Paul Bau
e
r
Deprecate
s
u
p
por
t
for Armv7
commit
|
commitdiff
|
tree
2019-12-27
Arte
m
Zhmurov
Add
a note to the log fi
l
e when -u
p
d
a
te g
p
u
was se
t
.
.
.
commit
|
commitdiff
|
tree
2019-12-27
Paul Bauer
Add c
o
pyright
check and impro
v
e
c
ache usage
commit
|
commitdiff
|
tree
2019-12-27
Paul
B
auer
M
e
rge o
r
igin/release-2019 i
n
to
r
elease-2020
commit
|
commitdiff
|
tree
2019-12-27
Artem Zhmurov
Clean bad auto-format in decidegpuusage d
o
xygen comments
commit
|
commitdiff
|
tree
next