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Avoid parsing of fatalerror.cpp as lint failure
2020-05-24
Paul Bauer
Avo
i
d par
s
ing of fata
l
error
.
c
pp a
s
lint fai
l
ure
commit
|
commitdiff
|
tree
2020-05-22
Artem
Z
hmuro
v
R
e
mov
e
depen
d
ence of constrai
n
t
s
o
n
t_mdatoms
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eri
c
Irrgang
Update docker image
build
s
cripts for ma
s
ter
b
r
a
nch
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irr
g
ang
Make sure CI sc
r
i
p
t
can call /bin/env python`
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
Minor cle
a
n u
p
t
o
buildall
.
sh
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric
I
rrgang
Allow llv
m
option already used in build
a
ll
.
sh scri
p
t
.
commit
|
commitdiff
|
tree
2020-05-13
Paul Bauer
Fi
x
ch
e
ck source err
o
r parsing
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhmuro
v
U
n
ify CUDA and OpenCL
l
ook
u
p-table creat
i
on
commit
|
commitdiff
|
tree
2020-05-05
Artem Zhmurov
U
n
i
f
y CUDA and OpenCL
l
ookup-table creation
commit
|
commitdiff
|
tree
2020-05-04
Paul
B
auer
Fix
cmake error:
Mixed styles of
t
arget
_
link_libraries
.
.
.
commit
|
commitdiff
|
tree
2020-05-04
Artem
Z
h
murov
U
n
ify CU
D
A and Open
C
L lookup-tab
l
e cr
e
at
i
on
commit
|
commitdiff
|
tree
2020-04-30
e
jjordan
Add EOF newlines to eliminate compiler warnings
commit
|
commitdiff
|
tree
2020-04-30
e
jjordan
Remove cma
k
e lo
g
i
c
that is ou
t
dated by requ
i
ring
c
make
.
.
.
commit
|
commitdiff
|
tree
2020-04-28
Rol
a
nd S
c
hulz
Add clang WA
commit
|
commitdiff
|
tree
2020-04-28
Roland
Schulz
Fix MSVC
2019 test failure
s
commit
|
commitdiff
|
tree
2020-04-27
Arte
m
Zh
m
u
r
ov
Fi
x
the removal of
C
OM ve
l
o
c
it
y
in case of GPU
update
commit
|
commitdiff
|
tree
2020-04-27
Art
e
m Zhmurov
Move PBC
s
etup o
u
t
of t
h
e launchKerne
l
(
.
.
.
)
i
n
G
PU
.
.
.
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix seg
m
ent
a
t
i
on fault in d
o
_ds
s
p
commit
|
commitdiff
|
tree
2020-04-25
Mark A
b
raham
Move co
n
figuration of global h
e
aders
commit
|
commitdiff
|
tree
2020-04-25
Paul
Bauer
Fix
c
opyright header
commit
|
commitdiff
|
tree
2020-04-25
Roland Schulz
F
ix MSVC 2019 warnings
commit
|
commitdiff
|
tree
2020-04-23
Paul Ba
u
e
r
Use branch
point als
o
fo
r
form
a
t and cop
y
r
i
ght check
commit
|
commitdiff
|
tree
2020-04-23
Mark Abraham
Mark HWLO
C
cma
k
e
cache varia
b
le as advanced
commit
|
commitdiff
|
tree
2020-04-22
P
a
s
cal Merz
Make
i
n
i
t_dires independe
n
t of t_commr
e
c
commit
|
commitdiff
|
tree
2020-04-21
M
a
r
k Abr
a
ham
F
i
x warnings with clang 9
commit
|
commitdiff
|
tree
2020-04-20
A
r
tem Zhmu
r
o
v
Fix the number of steps check
w
he
n
checkpoin
t
is
l
oaded
commit
|
commitdiff
|
tree
2020-04-20
Paul Bauer
M
ake tes
t
s check
cod
e
for warnings same as the mai
n
.
.
.
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmurov
Unify
CUDA and OpenCL lookup-t
a
ble c
r
eat
i
on
commit
|
commitdiff
|
tree
2020-04-14
Pascal Merz
M
a
ke bon
d
e
d int
e
ra
c
t
i
on checkin
g
m
o
re robu
s
t (
m
odul
a
r
.
.
.
commit
|
commitdiff
|
tree
2020-04-13
Mar
k
Abraham
F
i
x warnings for no-mpi b
u
ild
commit
|
commitdiff
|
tree
2020-04-12
Mark A
b
raham
Removed unused variable in force
ta
b
le gene
r
a
t
ion
commit
|
commitdiff
|
tree
2020-04-11
Paul Bauer
Add Im
a
ge
f
or GCC
7
and
A
MD OpenC
L
commit
|
commitdiff
|
tree
2020-04-07
M
a
r
k
Abra
h
am
R
e
place EnumOpt
i
on w
i
th Enume
r
ationArrayOptio
n
commit
|
commitdiff
|
tree
2020-04-07
M
.
Eri
c
I
r
r
gang
Prepare Py
t
h
on en
v
ir
o
n
ment
s
for GitLab CI pipeline
.
commit
|
commitdiff
|
tree
2020-04-07
Pas
c
a
l
Merz
Make global
t
opology co
n
stant
i
n
en
e
rgyOutpu
t
.
print
A
n
n
e
a
li
n
g
.
.
.
commit
|
commitdiff
|
tree
2020-04-06
Berk Hess
Mov
e
force
buffer resizing to mdsetu
p
commit
|
commitdiff
|
tree
2020-04-06
Pascal
M
erz
Make bonded
interactio
n
c
h
e
c
king more robu
s
t
(m
o
dular
.
.
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric Irrga
n
g
Improve gmxapi P
y
thon package dependency resol
u
tion
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eri
c
Irrgang
Prun
e
change-management
.
rst an
d
update links
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
E
ri
c
Irrgang
Prepare
P
yt
h
on enviro
n
ments for GitLab CI pipel
i
n
e
.
commit
|
commitdiff
|
tree
2020-03-30
Mar
k
Abra
h
a
m
S
et b
u
ff
e
rs appropriatel
y
so
.
xpm files c
a
n
be
read
.
commit
|
commitdiff
|
tree
2020-03-30
M
.
Eric Irrgang
Re
q
u
i
re Py
t
ho
n
3
.
6
.
commit
|
commitdiff
|
tree
2020-03-23
Artem
Z
h
murov
Introduce DeviceStreamManager
commit
|
commitdiff
|
tree
2020-03-21
Paul Bau
e
r
Add Docum
e
ntation build to
sc
r
ipt
commit
|
commitdiff
|
tree
2020-03-19
P
aul Bauer
Add script to generate CI Docker
f
iles
commit
|
commitdiff
|
tree
2020-03-19
Artem Zhmur
o
v
Pa
s
s D
e
viceCont
e
xt inste
a
d
of GPU
r
untim
e
data when
.
.
.
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric
I
rrgang
Add s
t
ub Variables
d
ocu
m
entation to Gi
t
Lab CI doc
.
commit
|
commitdiff
|
tree
2020-03-17
Berk
Hess
Disable E
w
ald dipole
c
orre
c
t
ion without DD
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric
Irrgang
De
f
ine an ar
g
par
s
e pare
n
t
p
arser for cont
a
iner image
.
.
.
commit
|
commitdiff
|
tree
2020-03-14
Mark Ab
r
a
ham
Move t
e
sting
c
o
d
e to test directory
commit
|
commitdiff
|
tree
2020-03-12
Gilles
G
ouaillardet
grompp: fix the -ref <file> opti
o
n
commit
|
commitdiff
|
tree
2020-03-10
Artem Zhm
u
rov
U
s
e init(
.
.
)
function
t
o
b
u
i
ld Devi
c
eContext
commit
|
commitdiff
|
tree
2020-03-07
Berk
H
ess
M
ake
sha
k
e work wi
t
hout
gra
p
h
commit
|
commitdiff
|
tree
2020-03-04
Ma
r
k Abraham
Imp
r
o
v
e TPI handl
i
ng
commit
|
commitdiff
|
tree
2020-03-02
Be
r
k Hes
s
Fix c
e
n
t
er of mass motion removal with frozen
atoms
commit
|
commitdiff
|
tree
2020-03-02
Artem Zhmurov
Update
t
he message on whethe
r
up
d
ate an
d
constraints
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Remove frozen atoms
f
rom V
C
M
group
s
commit
|
commitdiff
|
tree
2020-02-27
Pascal Merz
Loosen gmxapi s
t
opsignaler te
s
t
commit
|
commitdiff
|
tree
2020-02-27
P
a
scal
M
erz
Extrac
t
and expo
s
e function to determine whether molecules
.
.
.
commit
|
commitdiff
|
tree
2020-02-26
Szilárd Pál
l
Remove ou
t
dated PME-G
P
U limitation in user
g
u
i
de
commit
|
commitdiff
|
tree
2020-02-25
Magn
u
s Lundborg
Fix
o
ut of
s
y
n
c checkpoint files in
simul
a
tions sharing
.
.
.
commit
|
commitdiff
|
tree
2020-02-24
Paul Ba
u
er
Fix cl
a
ng-6
i
m
age temp
l
ate
commit
|
commitdiff
|
tree
2020-02-20
A
rtem Zhmurov
Use CUDA fl
o
at3 vecto
r
t
y
pe
i
ns
t
ead of fvec
i
n GPU
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Pa
u
l Bauer
Workaroun
d
for
G
it
l
a
b archive si
z
e
commit
|
commitdiff
|
tree
2020-01-29
Magnus
L
u
ndbo
r
g
Mor
e
SIM
D
prepara
t
i
o
ns in the FE calc
u
l
a
tions
commit
|
commitdiff
|
tree
2020-01-29
Paul Bauer
Add rep
l
acemen
t
for symbol table
commit
|
commitdiff
|
tree
2020-01-27
Mark
Abraham
R
em
o
ve
e
leme
n
t-size m
e
mber fields
commit
|
commitdiff
|
tree
2020-01-27
Ma
r
k Abraham
M
a
k
e Nbnx
n
G
p
u class
w
ith constr
u
ctor
commit
|
commitdiff
|
tree
2020-01-24
Szi
l
ár
d
Páll
Add target for offline PME OpenCL com
p
ilation
commit
|
commitdiff
|
tree
2020-01-24
Magn
u
s Lundborg
Removed SC RPower 48 from
F
EP kernel
commit
|
commitdiff
|
tree
2020-01-17
Mark
A
braham
Reg
u
l
arize nbnxm module doxygen
commit
|
commitdiff
|
tree
2020-01-17
Paul Bau
e
r
F
i
x bad link in developer
docs
commit
|
commitdiff
|
tree
2020-01-17
B
e
r
k Hess
Add check for shells and GPU upda
t
e
commit
|
commitdiff
|
tree
2020-01-13
Paul Ba
u
er
R
eve
r
t "Exclude build
-
system files
from CPack"
commit
|
commitdiff
|
tree
2020-01-13
Christoph J
u
nghans
g
m
xManageMPI
.
c
ma
k
e: c
o
nvert MPI FLA
G
S to l
i
sts
commit
|
commitdiff
|
tree
2020-01-09
M
a
rk Abraham
Clean up ewald mod
u
le inter
n
a
ls
commit
|
commitdiff
|
tree
2020-01-09
Mark A
b
raham
Split lines
with many copyri
g
ht years
commit
|
commitdiff
|
tree
2020-01-03
M
.
Eri
c
Irr
g
ang
R
e
move transitional
l
inks
f
or online gmxapi Python
.
.
.
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
GROMACS 20
2
0 release
commit
|
commitdiff
|
tree
2020-01-01
Erik Lindahl
Add li
n
k to p
a
per expl
a
i
ning GROMOS twin-range issue
s
.
commit
|
commitdiff
|
tree
2019-12-31
Mar
k
Abraham
A
void 386 O3 codeg
e
n bug even more
commit
|
commitdiff
|
tree
2019-12-31
Art
e
m Zhmurov
Infor
m
use
r
why for
c
ing GPU upda
t
e is not possible
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Add
d
e
scription of
G
MX_FORCE_UP
D
A
T
E_
D
EFAULT_G
P
U dev
.
.
.
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Fix
g
puupdate matrix
commit
|
commitdiff
|
tree
2019-12-28
Artem Zhm
u
rov
Ch
a
nge t
h
e beh
a
vior
o
f the
GPU update U
I
commit
|
commitdiff
|
tree
2019-12-28
M
a
rk
Abr
a
ham
Merge
"Mer
g
e origin/release-20
1
9
into release-2020
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Remove membe
d
from fea
t
ures
commit
|
commitdiff
|
tree
2019-12-28
M
a
rk Abraham
Remove sup
p
ort for AR
M
v7
commit
|
commitdiff
|
tree
2019-12-28
M
a
rk Ab
r
aham
Stop
testing A
R
Mv7
commit
|
commitdiff
|
tree
2019-12-20
Szilárd Páll
Enabl
e
buffer ops when GMX_GPU
_
DD_COMMS is se
t
commit
|
commitdiff
|
tree
2019-12-19
Paul Bauer
Fix reg
r
essiontests failing w
i
th ctest
commit
|
commitdiff
|
tree
2019-12-18
Pau
l
Bauer
Ignore
b
uil
d
h
o
st
f
o
r
CI
builds
commit
|
commitdiff
|
tree
2019-12-17
Mark
A
br
a
ham
Fix that te
s
t
s
intended
for multipl
e
ranks run
t
h
at
wa
y
commit
|
commitdiff
|
tree
2019-12-16
Szil
á
rd Páll
Fix the GPU bon
d
e
d stream with 1 PP + 1 PME
r
a
nk
commit
|
commitdiff
|
tree
2019-12-16
Berk Hess
Us
e
ListOfLists in gmx
_
m
t
op_t and gmx_lo
c
altop
_
t
commit
|
commitdiff
|
tree
2019-12-15
Christian Blau
Fix densityfitting sta
l
l
ing and energi
e
s
commit
|
commitdiff
|
tree
2019-12-14
Mark Abraha
m
S
i
mplify gmxapi
RPATH handling
commit
|
commitdiff
|
tree
2019-12-12
Mark A
b
ra
h
am
Mer
g
e "Merge bra
n
ch 'o
r
igin/re
l
ea
s
e-2020' into master"
commit
|
commitdiff
|
tree
2019-12-12
Artem Z
h
murov
Allo
w
using GPU update w
i
th DD and
u
pdat
e
groups
commit
|
commitdiff
|
tree
2019-12-11
M
a
r
k Abraham
Document DOMAINDEC
O
MP(cr) cor
r
ectly
commit
|
commitdiff
|
tree
next