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
Mark HWLOC cmake cache variable as advanced
2020-04-23
Mark Abr
a
ham
M
a
rk HWLOC cmake cac
h
e vari
a
ble a
s
a
dvanc
e
d
commit
|
commitdiff
|
tree
2020-04-22
Pascal M
e
rz
Make init_dires inde
p
endent of t_commrec
commit
|
commitdiff
|
tree
2020-04-21
Mark A
b
rah
a
m
F
i
x warnin
g
s with clang 9
commit
|
commitdiff
|
tree
2020-04-20
Artem Zhmurov
Fix
th
e
nu
m
ber
o
f steps che
c
k when
c
h
e
c
k
p
o
int is loaded
commit
|
commitdiff
|
tree
2020-04-20
Paul Bauer
M
ak
e
tests check c
o
de f
o
r warnings same as the main
.
.
.
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmu
r
ov
Unify CUDA and
OpenC
L
looku
p
-
t
able
c
rea
t
ion
commit
|
commitdiff
|
tree
2020-04-14
Pascal Merz
Make bonded interaction
c
hecking more robust (mo
d
ular
.
.
.
commit
|
commitdiff
|
tree
2020-04-13
Mark Abraham
Fix warnings
for
no-
m
pi bui
l
d
commit
|
commitdiff
|
tree
2020-04-12
M
ark Abr
a
ham
Removed unused variable
in fo
r
ce table generation
commit
|
commitdiff
|
tree
2020-04-11
Pa
u
l
Bauer
Add Image for
G
C
C 7 and A
M
D OpenCL
commit
|
commitdiff
|
tree
2020-04-07
M
a
rk Abraham
Replace EnumOpt
i
on with Enumera
t
ionArrayOption
commit
|
commitdiff
|
tree
2020-04-07
M
.
Eric Irrga
n
g
P
repare Pytho
n
e
nvironments for GitLab CI pipeline
.
commit
|
commitdiff
|
tree
2020-04-07
Pa
s
cal
Merz
Ma
k
e globa
l
topo
l
og
y
constant in
e
nergyOutput
.
printAnnealing
.
.
.
commit
|
commitdiff
|
tree
2020-04-06
Berk Hess
Move force buf
f
er
r
esizing to m
d
setup
commit
|
commitdiff
|
tree
2020-04-06
P
ascal M
e
rz
M
a
ke b
o
nded interaction checking m
o
r
e
robust (modular
.
.
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric Irr
g
ang
Improve
gmxapi Python package d
e
pendency resolution
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric Irrgang
Prune ch
a
ng
e
-management
.
rst and upd
a
te links
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric Irrgang
Pr
e
pare
P
y
t
h
o
n env
i
ronments for GitLab CI pi
p
eline
.
commit
|
commitdiff
|
tree
2020-03-30
M
.
E
ri
c
I
rr
g
ang
R
equire Pyt
h
on
3
.
6
.
commit
|
commitdiff
|
tree
2020-03-23
Artem Zh
m
urov
Intro
d
uce DeviceStre
a
mManager
commit
|
commitdiff
|
tree
2020-03-21
Pau
l
Bauer
A
d
d Docum
e
ntation build to script
commit
|
commitdiff
|
tree
2020-03-19
Paul Bau
e
r
Add scri
p
t t
o
g
enerate CI Docker
f
iles
commit
|
commitdiff
|
tree
2020-03-19
A
rt
e
m Zhmur
o
v
Pass
DeviceConte
x
t
instead o
f
GPU runtime data when
.
.
.
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric Irrg
a
n
g
A
dd st
u
b Variables docu
m
e
n
tat
i
on to
G
i
tL
a
b CI doc
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Define an argparse
p
arent
p
arser for cont
a
iner image
.
.
.
commit
|
commitdiff
|
tree
2020-03-14
Mark
A
braham
Move tes
t
ing code to
t
est
directory
commit
|
commitdiff
|
tree
2020-03-12
G
i
lles G
o
uaillardet
g
rompp
:
fix t
h
e -re
f
<file>
o
p
tio
n
commit
|
commitdiff
|
tree
2020-03-10
Artem Z
h
m
u
r
o
v
Use init(
.
.
)
f
unction to build D
e
vice
C
on
t
ext
commit
|
commitdiff
|
tree
2020-03-07
Berk Hess
M
ake shak
e
w
o
rk withou
t
grap
h
commit
|
commitdiff
|
tree
2020-03-04
M
ark
Abra
h
am
Impro
v
e TPI handli
n
g
commit
|
commitdiff
|
tree
2020-03-02
Berk Hess
Fix center o
f
ma
s
s motion removal with frozen ato
m
s
commit
|
commitdiff
|
tree
2020-03-02
Artem Zhmurov
Update
t
he
message on whe
t
her update and constr
a
ints
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
P
a
u
l
Bauer
Remove frozen
atoms f
r
om VCM groups
commit
|
commitdiff
|
tree
2020-02-27
P
ascal Mer
z
Loosen gmxapi stopsignaler test
commit
|
commitdiff
|
tree
2020-02-27
P
a
scal Merz
Extrac
t
and
e
xpose
f
unction to determine whet
h
er molecules
.
.
.
commit
|
commitdiff
|
tree
2020-02-26
Szil
á
rd Páll
Remove outd
a
ted P
M
E-GPU li
m
itation in user
guide
commit
|
commitdiff
|
tree
2020-02-25
Magnu
s
Lu
n
db
o
rg
Fix
o
ut of sync che
c
kp
o
int
f
iles i
n
simulations sh
a
ri
n
g
.
.
.
commit
|
commitdiff
|
tree
2020-02-24
Paul
B
a
uer
F
ix c
l
ang-6 im
a
ge
t
emplate
commit
|
commitdiff
|
tree
2020-02-20
Artem
Zhmurov
Use CUDA floa
t
3 vector type instead of fvec
in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
P
a
u
l Bauer
Workar
o
und for Gitlab
a
rchi
v
e size
commit
|
commitdiff
|
tree
2020-01-29
Magnus Lundborg
M
o
r
e SIM
D
preparations
in
t
h
e
F
E
calculations
commit
|
commitdiff
|
tree
2020-01-29
P
aul
Bauer
A
dd replac
e
m
e
nt for
symbol ta
b
le
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraham
Remove eleme
n
t
-size
member fields
commit
|
commitdiff
|
tree
2020-01-27
M
a
rk Abraham
Make NbnxnGpu
c
lass with constructor
commit
|
commitdiff
|
tree
2020-01-24
Szi
l
ár
d
Páll
A
dd targ
e
t
f
or offl
i
n
e
P
ME OpenCL compilation
commit
|
commitdiff
|
tree
2020-01-24
M
a
g
nus Lundbo
r
g
R
e
move
d
SC RPower 48
f
rom FEP kerne
l
commit
|
commitdiff
|
tree
2020-01-17
M
a
r
k
Abrah
a
m
Regul
a
rize nbnxm mod
u
le doxygen
commit
|
commitdiff
|
tree
2020-01-17
P
a
ul Bauer
Fix
bad link
in
d
evel
o
per
d
ocs
commit
|
commitdiff
|
tree
2020-01-17
Berk Hess
Add check
f
or
shells
an
d
GPU update
commit
|
commitdiff
|
tree
2020-01-13
Paul Ba
u
e
r
R
e
v
e
rt "Exclude build-system files fr
o
m
C
P
ack"
commit
|
commitdiff
|
tree
2020-01-13
Christ
o
p
h
J
u
nghans
gmxMan
a
geMPI
.
c
m
ake: convert
M
PI
FLAGS to lis
t
s
commit
|
commitdiff
|
tree
2020-01-09
Mark Abr
a
ham
C
l
ean up ewald modul
e
internals
commit
|
commitdiff
|
tree
2020-01-09
Mark Abraham
Split lines with many
co
p
yright years
commit
|
commitdiff
|
tree
2020-01-03
M
.
Eric Irrga
n
g
Remove transitional links for on
l
ine gmxap
i
Python
.
.
.
commit
|
commitdiff
|
tree
2020-01-01
Paul Bau
e
r
GROMACS 2020 release
commit
|
commitdiff
|
tree
2020-01-01
Erik L
i
n
dahl
Add link
t
o
p
a
pe
r
ex
p
la
i
ning GRO
M
O
S
twi
n
-
range issues
.
commit
|
commitdiff
|
tree
2019-12-31
M
ark
A
braham
Avoid 386 O3 codegen bug
even more
commit
|
commitdiff
|
tree
2019-12-31
A
r
tem Zhmu
r
o
v
Inform user wh
y
forci
n
g G
P
U updat
e
is not possible
commit
|
commitdiff
|
tree
2019-12-31
A
r
tem Zhmurov
A
dd descri
p
ti
o
n of GMX_FORCE_
U
P
DATE
_
DEFAULT_GPU dev
.
.
.
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmur
o
v
Fix gpuu
p
date
m
atrix
commit
|
commitdiff
|
tree
2019-12-28
Artem
Zhmurov
Cha
n
g
e
the
b
ehavior of the GPU up
d
at
e
U
I
commit
|
commitdiff
|
tree
2019-12-28
Mar
k
Abraham
Merge "Merge origin/release-2019 i
n
to rel
e
a
se-2020
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Pa
u
l
B
a
uer
Remove membed from features
commit
|
commitdiff
|
tree
2019-12-28
M
ark Abraham
R
e
move suppo
r
t for AR
M
v7
commit
|
commitdiff
|
tree
2019-12-28
Mark
Abraham
S
top testing
ARMv7
commit
|
commitdiff
|
tree
2019-12-20
Sz
i
l
á
r
d
Páll
En
a
ble buffer ops when
G
MX_GPU_DD_COMMS is
set
commit
|
commitdiff
|
tree
2019-12-19
Paul Ba
u
er
Fix regr
e
ssiontests failing wit
h
ct
e
st
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
I
gnor
e
buil
d
ho
s
t for CI builds
commit
|
commitdiff
|
tree
2019-12-17
Mark Abraham
Fix that
tes
t
s
intende
d
for multiple rank
s
run that
way
commit
|
commitdiff
|
tree
2019-12-16
Szilárd Páll
Fix the G
P
U
bonded s
t
ream
with
1
P
P
+ 1 PME
r
a
n
k
commit
|
commitdiff
|
tree
2019-12-16
Berk Hess
Use ListOfLi
s
ts in gmx_mt
o
p_t and gmx_loca
l
t
op_t
commit
|
commitdiff
|
tree
2019-12-15
C
h
ris
t
ian Blau
Fix densityfitting stalling and energie
s
commit
|
commitdiff
|
tree
2019-12-14
Mark Abraham
Sim
p
lify gmxapi RPATH handli
n
g
commit
|
commitdiff
|
tree
2019-12-12
M
a
r
k
Abrah
a
m
Merge "M
e
rge branch
'
origin/rele
a
se
-
2020'
i
nt
o
master"
commit
|
commitdiff
|
tree
2019-12-12
A
r
t
e
m Zhm
u
ro
v
A
llow using GPU update wit
h
DD and update groups
commit
|
commitdiff
|
tree
2019-12-11
Mark
A
braham
D
ocument DOM
A
INDECOMP(cr
)
correctly
commit
|
commitdiff
|
tree
2019-12-11
Paul Ba
u
er
Test para
l
le
l
mpi only with openmp
commit
|
commitdiff
|
tree
2019-12-04
Mark Abraham
Added
OpenCL build to release matri
x
commit
|
commitdiff
|
tree
2019-12-04
Mark Abraham
R
e
moved
unn
e
ce
s
sary
link_dir
e
ctories c
o
mmand
f
or gtest
commit
|
commitdiff
|
tree
2019-11-29
Paul Baue
r
Fix build e
r
ror
w
i
thout thr
e
a
d
o
r
r
egu
l
ar mpi
commit
|
commitdiff
|
tree
2019-11-29
Mark Abraham
M
e
rge branch release-2019 in
t
o release-2020
commit
|
commitdiff
|
tree
2019-11-29
Art
e
m
Zhmurov
Rename som
e
var
i
able
s
in
G
PU Up
d
ate
commit
|
commitdiff
|
tree
2019-11-28
Paul Bauer
Check for
using correct hwloc he
a
ders and runtime
commit
|
commitdiff
|
tree
2019-11-28
Artem Zhmurov
C
l
e
ar de
v
ice force buffer if it wa
s
reallocated
commit
|
commitdiff
|
tree
2019-11-27
Artem Zhmurov
Add method f
o
r coordinates
s
caling
into
G
PU update
.
.
.
commit
|
commitdiff
|
tree
2019-11-27
M
.
Eric Irrgang
Add
gmxa
p
i
_
extensi
o
n te
s
ts to
'tes
t
s
'
target
.
commit
|
commitdiff
|
tree
2019-11-27
Ala
n
Gray
Event
-
b
ased Depende
n
c
y
for GPU Force H
a
lo Exch
a
nge
commit
|
commitdiff
|
tree
2019-11-26
M
ark Abraham
Improve h
a
ndling of task-as
s
ig
n
ment exceptio
n
s
commit
|
commitdiff
|
tree
2019-11-25
Alan Gray
Fix r
a
ce condi
t
ion i
n
GPU
X
halo exch
a
nge with GPU
.
.
.
commit
|
commitdiff
|
tree
2019-11-24
Christian Blau
InMemorySeriali
z
er with en
d
ianess swap
.
commit
|
commitdiff
|
tree
2019-11-21
Mark Ab
r
aham
Me
r
ge branch
r
elease-2020
commit
|
commitdiff
|
tree
2019-11-21
Mark Abraham
New cool
quote
commit
|
commitdiff
|
tree
2019-11-20
Artem Z
h
murov
Add
D2H copies f
o
r
the checkpointin
g
commit
|
commitdiff
|
tree
2019-11-20
Artem Zhmuro
v
Move the
co
p
y of the velocities fo
r
the
outp
u
t closer
.
.
.
commit
|
commitdiff
|
tree
2019-11-20
Berk Hess
Quiet
pdb2gm
x
and use g
m
x_fatal
commit
|
commitdiff
|
tree
2019-11-20
M
.
Eric Irrgan
g
Remove stub conten
t
from g
m
xapi docs
.
commit
|
commitdiff
|
tree
2019-11-16
Mark Ab
r
aham
Relax
e
d listed
f
o
rces te
s
t tolerances
commit
|
commitdiff
|
tree
2019-11-06
Berk Hess
Deprec
a
ted
sc-r-pow
e
r=48
commit
|
commitdiff
|
tree
2019-11-04
Paul
B
auer
Add bui
l
d f
o
r
c
lang-format
commit
|
commitdiff
|
tree
2019-11-04
Pau
l
B
a
uer
Split up
s
ource
code form
a
tting s
c
r
i
pts
commit
|
commitdiff
|
tree
next