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
Improve usage of Python logging module.
2020-06-09
M
.
E
ric Irrgang
Improve usage of Python lo
g
ging module
.
commit
|
commitdiff
|
tree
2020-06-08
Art
e
m Zhmurov
Mo
v
e constr
a
ints
r
elated
l
ogic to
constrai
n
ts file
commit
|
commitdiff
|
tree
2020-06-08
Kevin Boyd
R
e
place nbnxn_buffer_flags_t with v
e
ct
o
r
commit
|
commitdiff
|
tree
2020-05-29
Artem
Zhm
u
r
o
v
Unif
y
initializatio
n
of
G
PU a
n
d CPU SET
T
LE
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric
I
r
r
g
an
g
Nor
m
alize gmxapi related release-2020 job log
i
c
.
commit
|
commitdiff
|
tree
2020-05-25
Erik
Lindahl
Fix
w
ar
n
ings o
n
ll
v
m 11 c
o
mpile
r
s
commit
|
commitdiff
|
tree
2020-05-25
Paul B
a
u
e
r
F
i
x awk
e
rror
i
n clang-tidy s
c
ript
commit
|
commitdiff
|
tree
2020-05-24
Paul Bauer
Add co
n
v
er
s
ion from
new
t
o legacy sym
t
a
b
commit
|
commitdiff
|
tree
2020-05-24
K
evin Boy
d
Cle
a
n u
p
grom
p
p memory l
e
aks in rotation a
n
d pull st
r
uc
t
ures
.
commit
|
commitdiff
|
tree
2020-05-24
Paul Bauer
Avoid parsin
g
o
f fatalerror
.
cpp as
lint fail
u
re
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhmurov
R
emove depe
n
dence of constraints on
t_mdatoms
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
ric Irrgang
U
pdate docker image
build scripts for
m
aster b
r
anch
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
r
ic
Irrgang
Make sure
CI script can cal
l
/bin/env python`
commit
|
commitdiff
|
tree
2020-05-14
M
.
Er
i
c Irrgang
Mino
r
cl
e
an up
to build
a
ll
.
sh
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
A
llow llvm optio
n
already use
d
in buildall
.
sh s
c
ript
.
commit
|
commitdiff
|
tree
2020-05-13
Paul Bau
e
r
Fix check sourc
e
e
rror p
a
rsing
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhmuro
v
Un
i
f
y CUDA
and Open
C
L lookup-table creation
commit
|
commitdiff
|
tree
2020-05-05
A
r
tem Z
h
mur
o
v
Unify CUDA an
d
Open
C
L lookup-ta
b
le cr
e
ation
commit
|
commitdiff
|
tree
2020-05-04
Paul Ba
u
er
Fix
cmake error: Mixed styles of targe
t
_li
n
k_libraries
.
.
.
commit
|
commitdiff
|
tree
2020-05-04
Artem Zh
m
urov
Unify CU
D
A
and O
p
enCL lookup-table creation
commit
|
commitdiff
|
tree
2020-04-30
ejjordan
Add EOF n
e
wl
i
nes to eliminat
e
c
ompiler
warn
i
ngs
commit
|
commitdiff
|
tree
2020-04-30
ejjordan
Remove cmake
l
o
gic that is outdate
d
by requiring cma
k
e
.
.
.
commit
|
commitdiff
|
tree
2020-04-28
Rol
a
nd Schulz
Add
c
lang W
A
commit
|
commitdiff
|
tree
2020-04-28
Rolan
d
S
c
h
ul
z
Fix MSVC 20
1
9 test failures
commit
|
commitdiff
|
tree
2020-04-27
Artem Zhmuro
v
Fi
x
the removal of COM velocity in cas
e
of G
P
U update
commit
|
commitdiff
|
tree
2020-04-27
Artem Zhmurov
M
o
ve PB
C
setup out o
f
the lau
n
ch
K
ernel(
.
.
.
)
in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-04-27
Paul
B
aue
r
Fix segmentation fault
i
n do_dssp
commit
|
commitdiff
|
tree
2020-04-25
Mark Abraham
Move co
n
fi
g
u
r
a
t
i
on of globa
l
headers
commit
|
commitdiff
|
tree
2020-04-25
Pa
u
l Bauer
Fi
x
c
o
pyright heade
r
commit
|
commitdiff
|
tree
2020-04-25
Rolan
d
Schulz
Fix MSVC 2019 warni
n
gs
commit
|
commitdiff
|
tree
2020-04-23
Paul Ba
u
er
U
se br
a
nch point
a
lso for forma
t
a
nd copyright chec
k
commit
|
commitdiff
|
tree
2020-04-23
Mark Abraham
M
ark
HWLOC cm
a
ke
ca
c
he variable as advanc
e
d
commit
|
commitdiff
|
tree
2020-04-22
Pascal
M
erz
Make init_di
r
es
i
ndependent of t_commrec
commit
|
commitdiff
|
tree
2020-04-21
Mark Ab
r
aham
F
ix w
a
rnings w
i
t
h cl
a
ng 9
commit
|
commitdiff
|
tree
2020-04-20
Artem Zhmur
o
v
F
ix the number of st
e
ps chec
k
when checkpoi
n
t
is loaded
commit
|
commitdiff
|
tree
2020-04-20
P
a
u
l
B
a
uer
Make tests check code for warnings same as the main
.
.
.
commit
|
commitdiff
|
tree
2020-04-16
Artem Z
h
mur
o
v
Unify CUDA and OpenCL
l
oo
k
up-table
c
reation
commit
|
commitdiff
|
tree
2020-04-14
Pascal M
e
rz
Make bonded interaction checking more robust (modular
.
.
.
commit
|
commitdiff
|
tree
2020-04-13
Mark
A
brah
a
m
Fix warnings for no-mpi build
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
R
e
moved unu
s
e
d
variable in
f
orce ta
b
l
e
gener
a
tion
commit
|
commitdiff
|
tree
2020-04-11
P
a
ul
B
a
uer
Add Image for GCC
7 and AM
D
Ope
n
CL
commit
|
commitdiff
|
tree
2020-04-07
Mark Abraham
R
e
place EnumOp
t
ion
wi
t
h EnumerationArra
y
Option
commit
|
commitdiff
|
tree
2020-04-07
M
.
E
ric Irrgang
P
repare Python enviro
n
m
e
nts for Gi
t
Lab CI pipeline
.
commit
|
commitdiff
|
tree
2020-04-07
Pascal Merz
Make
g
l
o
ba
l
topology const
a
nt in e
n
er
g
yOutput
.
printAnn
e
al
i
n
g
.
.
.
commit
|
commitdiff
|
tree
2020-04-06
Berk
Hess
Move force
buffer resizing to mdse
t
up
commit
|
commitdiff
|
tree
2020-04-06
Pascal Merz
Make
b
o
n
d
ed int
e
r
a
ctio
n
chec
k
i
n
g more ro
b
us
t
(modular
.
.
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric
I
r
rgang
Improve gmxapi Python package depende
n
cy resoluti
o
n
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eri
c
I
r
rgang
Pru
n
e c
h
ang
e
-m
a
nagement
.
rst and update
lin
k
s
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric I
r
rgang
P
r
e
p
are Pyt
h
on en
v
ironments for GitLab CI pipeli
n
e
.
commit
|
commitdiff
|
tree
2020-03-30
Mark Abraham
S
e
t buffers appropri
a
tely so
.
xpm
files can be read
.
commit
|
commitdiff
|
tree
2020-03-30
M
.
Eric I
r
rgang
Requir
e
Python
3
.
6
.
commit
|
commitdiff
|
tree
2020-03-23
Artem Zhmurov
Introduce
Dev
i
c
e
Strea
m
M
an
a
ger
commit
|
commitdiff
|
tree
2020-03-21
Paul Bauer
Ad
d
Documentat
i
on build
to script
commit
|
commitdiff
|
tree
2020-03-19
Pa
u
l
Baue
r
Add
script
to
g
enerate CI Docker
f
iles
commit
|
commitdiff
|
tree
2020-03-19
A
rtem Zhmurov
Pass Devic
e
Con
t
ext instea
d
of GPU runtime
d
ata when
.
.
.
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eri
c
Ir
r
gang
A
dd stub
Variabl
e
s documentat
i
on
t
o
Git
L
a
b CI
d
o
c
.
commit
|
commitdiff
|
tree
2020-03-17
Berk Hess
Disable Ewald dipole corr
e
ction w
i
thout DD
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irr
g
ang
Define an argparse paren
t
pars
e
r for contain
e
r
image
.
.
.
commit
|
commitdiff
|
tree
2020-03-14
M
a
rk Ab
r
ah
a
m
M
ove
t
es
t
ing code to t
e
st directory
commit
|
commitdiff
|
tree
2020-03-12
Gilles Gouaillardet
grompp: fix the -re
f
<f
i
le> option
commit
|
commitdiff
|
tree
2020-03-10
Artem
Z
hmur
o
v
Us
e
i
n
it(
.
.
) function to build DeviceCon
t
ext
commit
|
commitdiff
|
tree
2020-03-07
B
er
k
Hess
M
ake
shake
w
ork wit
h
out graph
commit
|
commitdiff
|
tree
2020-03-04
Mark Abraham
Improve TPI handling
commit
|
commitdiff
|
tree
2020-03-02
Berk Hess
Fix
cente
r
o
f
mas
s
m
ot
i
on remov
a
l
w
ith froze
n
a
t
oms
commit
|
commitdiff
|
tree
2020-03-02
Artem
Z
hmurov
U
p
date the
m
essage on whe
t
her update and constraints
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Paul Baue
r
Remove froz
e
n at
o
m
s
f
r
om VC
M
gr
o
ups
commit
|
commitdiff
|
tree
2020-02-27
Pascal Mer
z
L
o
osen gmxa
p
i
stopsignaler test
commit
|
commitdiff
|
tree
2020-02-27
Pasc
a
l
M
erz
E
xtract a
n
d
ex
p
ose funct
i
on to dete
r
mine whethe
r
molec
u
les
.
.
.
commit
|
commitdiff
|
tree
2020-02-26
Szilárd Páll
Remove out
d
ated PME-GPU l
i
mitation i
n
us
e
r guide
commit
|
commitdiff
|
tree
2020-02-25
M
agnus
L
undborg
Fix out
o
f
s
ync checkpoi
n
t files in si
m
ul
a
tions
s
harin
g
.
.
.
commit
|
commitdiff
|
tree
2020-02-24
Paul Bau
e
r
Fix clang-6 image te
m
plate
commit
|
commitdiff
|
tree
2020-02-20
Ar
t
em
Z
h
m
ur
o
v
Use
C
UDA
floa
t
3 vector type instead
o
f fvec
in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Paul Bauer
W
o
rkarou
n
d fo
r
Gitlab archiv
e
size
commit
|
commitdiff
|
tree
2020-01-29
Magnus Lundb
o
r
g
Mo
r
e SIMD pre
p
arations in the FE calculations
commit
|
commitdiff
|
tree
2020-01-29
Paul Ba
u
er
Add r
e
place
m
e
nt
for symbol table
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraham
Remove e
l
ement-size member f
i
e
l
ds
commit
|
commitdiff
|
tree
2020-01-27
M
ark Abraham
Make Nbn
x
nGpu
c
l
ass with
c
o
nstructor
commit
|
commitdiff
|
tree
2020-01-24
Szi
l
ár
d
P
á
ll
Add t
a
rget for
offline
PME
Op
e
nCL
compilat
i
on
commit
|
commitdiff
|
tree
2020-01-24
M
a
gnus Lundborg
Removed
S
C RPower 4
8
from FEP kernel
commit
|
commitdiff
|
tree
2020-01-17
Mark
A
b
raham
Regul
a
riz
e
n
b
nxm module doxygen
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
Fix bad link
i
n developer
d
o
cs
commit
|
commitdiff
|
tree
2020-01-17
Be
r
k H
e
ss
Add check for shells an
d
GPU
u
p
d
ate
commit
|
commitdiff
|
tree
2020-01-13
Paul
B
auer
Revert "Exclud
e
build-sy
s
tem
f
iles from CPack"
commit
|
commitdiff
|
tree
2020-01-13
Christoph Jungha
n
s
gm
x
ManageMPI
.
cmake:
c
onve
r
t MPI FLAGS to lists
commit
|
commitdiff
|
tree
2020-01-09
Mark A
b
r
a
ham
C
lea
n
up ewa
l
d module interna
l
s
commit
|
commitdiff
|
tree
2020-01-09
Mark
A
br
a
ha
m
Split lines with
many copyright years
commit
|
commitdiff
|
tree
2020-01-03
M
.
Eric Irrgang
Remove
transiti
o
nal links for onlin
e
gmxapi Python
.
.
.
commit
|
commitdiff
|
tree
2020-01-01
Pa
u
l Bauer
G
R
O
MACS 2020
r
eleas
e
commit
|
commitdiff
|
tree
2020-01-01
Eri
k
L
i
ndah
l
Add l
i
nk to
paper ex
p
laining G
R
O
MOS twin-range is
s
ues
.
commit
|
commitdiff
|
tree
2019-12-31
Mark Abraham
Avoid 386 O3
codegen bug ev
e
n more
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Inform user wh
y
forcing GPU update i
s
n
ot possible
commit
|
commitdiff
|
tree
2019-12-31
Arte
m
Zhmu
r
ov
Add des
c
ription of GMX_FO
R
CE_UPD
A
TE_DEFAULT_GPU dev
.
.
.
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhm
u
rov
F
i
x
gpu
u
pdate matr
i
x
commit
|
commitdiff
|
tree
2019-12-28
Arte
m
Zhmurov
Change
t
he b
e
havi
o
r o
f
the GPU
u
p
date UI
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
M
erge "Merge origi
n
/rele
a
se-201
9
i
n
to
r
elease-2
0
2
0
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Pa
u
l Baue
r
R
e
move
mem
b
ed fr
o
m featu
r
es
commit
|
commitdiff
|
tree
2019-12-28
Mark Abrah
a
m
Remove support for A
R
Mv7
commit
|
commitdiff
|
tree
2019-12-28
Mark Abr
a
ham
Stop testing ARM
v
7
commit
|
commitdiff
|
tree
2019-12-20
Szilárd Pá
l
l
Enab
l
e buff
e
r ops wh
e
n GMX_GPU_
D
D
_COMMS is
s
et
commit
|
commitdiff
|
tree
2019-12-19
Paul B
a
uer
Fix r
e
gressiontests
f
ail
i
ng with ctest
commit
|
commitdiff
|
tree
next