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Clean up grompp memory leaks in rotation and pull structures.
2020-05-24
Kevin Boyd
Clean
u
p grompp memory
leaks in rotation a
n
d pull struc
t
ures
.
commit
|
commitdiff
|
tree
2020-05-24
P
aul Bau
e
r
Avoid
p
a
rsing
of fatalerror
.
cp
p
as lin
t
f
ail
u
r
e
commit
|
commitdiff
|
tree
2020-05-22
A
r
t
e
m Zhmurov
Remove dependence of constr
a
ints
o
n
t
_mdatoms
commit
|
commitdiff
|
tree
2020-05-14
M
.
Er
i
c
I
rrgang
Update
d
o
cker image build s
c
ripts for maste
r
branch
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric
I
rrga
n
g
Make su
r
e CI script can call /bin/
e
nv pytho
n
`
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
r
ic
I
rrgang
Mi
n
or clean up to buildall
.
sh
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric I
r
rgang
A
l
low llvm
option alr
e
a
dy
used in buil
d
all
.
sh
script
.
commit
|
commitdiff
|
tree
2020-05-13
Paul
B
auer
Fix chec
k
source e
r
ror parsing
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhmurov
Unify CUD
A
and OpenCL lookup-ta
b
le creation
commit
|
commitdiff
|
tree
2020-05-05
Artem
Z
hmurov
Unify CUDA and Op
e
n
CL lookup-table c
r
eation
commit
|
commitdiff
|
tree
2020-05-04
Paul
Bauer
Fix
cmake er
r
o
r
: Mixed styles
of targ
e
t
_
link_libraries
.
.
.
commit
|
commitdiff
|
tree
2020-05-04
Artem Zhmurov
Unify CU
D
A
and OpenCL looku
p
-table creation
commit
|
commitdiff
|
tree
2020-04-30
e
j
jordan
Add EOF newlines to e
l
i
minate compiler
warnings
commit
|
commitdiff
|
tree
2020-04-30
ejjordan
Remove
cmake logic that is
o
u
t
dat
e
d by requiring cmake
.
.
.
commit
|
commitdiff
|
tree
2020-04-28
Roland Schulz
Ad
d
c
l
ang WA
commit
|
commitdiff
|
tree
2020-04-28
Rol
a
nd Schulz
Fix MSVC
2019 test failures
commit
|
commitdiff
|
tree
2020-04-27
A
r
tem Zh
m
u
r
ov
F
i
x
the removal of COM velocity in
c
ase
o
f GPU update
commit
|
commitdiff
|
tree
2020-04-27
A
r
tem Zhmurov
M
o
ve PBC setup out
of the launchKernel(
.
.
.
)
in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
F
ix
s
egmen
t
a
t
i
on fault in do_dssp
commit
|
commitdiff
|
tree
2020-04-25
Mark Abraham
Move configuratio
n
of g
l
obal headers
commit
|
commitdiff
|
tree
2020-04-25
Paul
B
auer
Fix
copyright header
commit
|
commitdiff
|
tree
2020-04-25
Roland Schulz
Fix MSVC 20
1
9 wa
r
nings
commit
|
commitdiff
|
tree
2020-04-23
Paul
Bau
e
r
Use
b
r
anch
point als
o
for
f
ormat and cop
y
right check
commit
|
commitdiff
|
tree
2020-04-23
Ma
r
k Ab
r
aham
Mark HWLOC cmake cache variable as a
d
van
c
ed
commit
|
commitdiff
|
tree
2020-04-22
Pasca
l
M
erz
Make i
n
it_dire
s
i
n
dep
e
nde
n
t of t_commrec
commit
|
commitdiff
|
tree
2020-04-21
M
ark
A
b
ra
h
a
m
Fix
w
arn
i
ngs
with clang 9
commit
|
commitdiff
|
tree
2020-04-20
Art
e
m Zhmurov
F
i
x the number o
f
steps c
h
eck when checkpoint is
loaded
commit
|
commitdiff
|
tree
2020-04-20
Paul Bauer
Make tests check c
o
de for warnings sa
m
e as the
main
.
.
.
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmuro
v
Unif
y
CUDA and Op
e
n
CL lookup-table creation
commit
|
commitdiff
|
tree
2020-04-14
Pasca
l
Merz
Make bo
n
d
e
d
int
e
r
action c
h
ecki
n
g
m
ore robust (modular
.
.
.
commit
|
commitdiff
|
tree
2020-04-13
Mark
A
br
a
ham
Fix warni
n
gs for no
-
mpi build
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Re
m
o
ve
d
unused
v
ariable in
force
tabl
e
generation
commit
|
commitdiff
|
tree
2020-04-11
Paul Baue
r
A
d
d Image for
GCC 7
and
AMD Open
C
L
commit
|
commitdiff
|
tree
2020-04-07
Mark Abraham
R
eplace EnumOption
w
ith Enumerati
o
nArrayOption
commit
|
commitdiff
|
tree
2020-04-07
M
.
E
ric Irrgang
Prepare
Pyt
h
o
n e
n
vironments for GitLab CI pipelin
e
.
commit
|
commitdiff
|
tree
2020-04-07
Pasca
l
Merz
Make gl
o
bal topology constant in energyOutput
.
printAnnealing
.
.
.
commit
|
commitdiff
|
tree
2020-04-06
Be
r
k H
e
ss
Move
f
orce buffer resizin
g
to mdsetup
commit
|
commitdiff
|
tree
2020-04-06
Pas
c
al Me
r
z
Mak
e
b
o
nded intera
c
tion checki
n
g more robus
t
(modular
.
.
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric Irrgang
Improve
g
m
xapi Python package
depe
n
den
c
y r
e
so
l
ution
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric I
r
rgang
Prune change-man
a
gement
.
rst a
n
d
update l
i
n
ks
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
E
ric
I
rrgang
Prepare Python e
n
viron
m
e
n
ts for GitLab CI p
i
pel
i
n
e
.
commit
|
commitdiff
|
tree
2020-03-30
Mark A
b
raham
Set buffers
appropriat
e
l
y so
.
xpm fi
l
e
s
can be
read
.
commit
|
commitdiff
|
tree
2020-03-30
M
.
Eric Irrga
n
g
Require Python 3
.
6
.
commit
|
commitdiff
|
tree
2020-03-23
A
rt
e
m Zhmurov
Introduce DeviceStr
e
amM
a
nager
commit
|
commitdiff
|
tree
2020-03-21
P
a
u
l
Bauer
Ad
d
Docu
m
enta
t
ion
build to script
commit
|
commitdiff
|
tree
2020-03-19
Paul Ba
u
er
Add s
c
ript to g
e
nera
t
e CI D
o
cker files
commit
|
commitdiff
|
tree
2020-03-19
Artem Zhm
u
r
ov
Pa
s
s De
v
iceCo
n
text
i
n
s
tead of GPU runtime da
t
a whe
n
.
.
.
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric Irrgang
Ad
d
stub Variables documenta
t
i
on to G
i
tLa
b
CI doc
.
commit
|
commitdiff
|
tree
2020-03-17
Berk
H
ess
Disable Ewa
l
d d
i
p
o
le correctio
n
wit
h
out DD
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Defin
e
an
argpar
s
e pa
r
ent pars
e
r for conta
i
ner image
.
.
.
commit
|
commitdiff
|
tree
2020-03-14
Mark Abraham
Move testi
n
g code to te
s
t directory
commit
|
commitdiff
|
tree
2020-03-12
Gilles Gouai
l
lard
e
t
gr
o
mpp: fix
the -ref <file> op
t
ion
commit
|
commitdiff
|
tree
2020-03-10
Arte
m
Z
h
murov
Us
e
init(
.
.
)
fu
n
ctio
n
to build DeviceContex
t
commit
|
commitdiff
|
tree
2020-03-07
Berk
Hess
Make
shake work wit
h
ou
t
graph
commit
|
commitdiff
|
tree
2020-03-04
Mark Ab
r
ah
a
m
Improve TPI handling
commit
|
commitdiff
|
tree
2020-03-02
B
erk
Hess
Fix center o
f
m
ass
motion removal with froz
e
n atoms
commit
|
commitdiff
|
tree
2020-03-02
A
rtem Zhm
u
rov
Update th
e
m
e
ssage on
w
h
ether update and constraints
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Remove f
r
ozen a
t
oms fro
m
VC
M
groups
commit
|
commitdiff
|
tree
2020-02-27
Pascal M
e
rz
Loosen gmxa
p
i stopsig
n
a
ler test
commit
|
commitdiff
|
tree
2020-02-27
Pascal Merz
Ex
t
ract and expos
e
f
u
nction to de
t
ermi
n
e wh
e
the
r
m
olecul
e
s
.
.
.
commit
|
commitdiff
|
tree
2020-02-26
Szi
l
árd Páll
R
emo
v
e outd
a
ted PME-GPU lim
i
tat
i
on in us
e
r
guide
commit
|
commitdiff
|
tree
2020-02-25
Magnus Lund
b
org
Fix out of sync che
c
kpoint files
in simulations sharing
.
.
.
commit
|
commitdiff
|
tree
2020-02-24
Paul Bauer
Fix clang
-
6 image template
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmurov
Use CUDA float3 vector type instead o
f
f
v
ec in
G
PU
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Paul Bauer
Worka
r
ound fo
r
Gitlab archiv
e
size
commit
|
commitdiff
|
tree
2020-01-29
Magnus Lundborg
More
SI
M
D
p
repa
r
ations in the FE cal
c
u
la
t
ions
commit
|
commitdiff
|
tree
2020-01-29
Paul Bauer
Add repl
a
cement for sy
m
bol table
commit
|
commitdiff
|
tree
2020-01-27
Ma
r
k Abr
a
ham
R
emove
e
leme
n
t
-
s
i
ze member fields
commit
|
commitdiff
|
tree
2020-01-27
Mark Abra
h
am
Make NbnxnGpu cl
a
ss with construc
t
or
commit
|
commitdiff
|
tree
2020-01-24
S
zilárd
Páll
Add target
for offline PME Ope
n
CL com
p
i
l
ation
commit
|
commitdiff
|
tree
2020-01-24
Mag
n
us Lundbor
g
Removed SC RPower
4
8 f
r
o
m FEP
k
ernel
commit
|
commitdiff
|
tree
2020-01-17
Mark Abraham
Regularize nbnxm mo
d
ul
e
doxygen
commit
|
commitdiff
|
tree
2020-01-17
P
a
ul Bauer
Fix bad
l
ink in developer
doc
s
commit
|
commitdiff
|
tree
2020-01-17
Berk He
s
s
Add
check for
she
l
ls and
GPU up
d
ate
commit
|
commitdiff
|
tree
2020-01-13
Paul Bau
e
r
Revert "Exclud
e
buil
d
-syst
e
m
file
s
fro
m
CPack"
commit
|
commitdiff
|
tree
2020-01-13
Christoph Junghans
gmxManag
e
MPI
.
cm
a
ke: conv
e
rt M
P
I
F
L
AGS
t
o li
s
ts
commit
|
commitdiff
|
tree
2020-01-09
Mark Abraham
C
l
ean up
e
wald mod
u
le
internal
s
commit
|
commitdiff
|
tree
2020-01-09
Mark
Abraha
m
Split
lines with many
co
p
yright years
commit
|
commitdiff
|
tree
2020-01-03
M
.
Eric
Irrgang
Rem
o
ve
transitio
n
a
l
links
f
or onlin
e
gmxapi Pyt
h
on
.
.
.
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
G
ROMACS 2020 release
commit
|
commitdiff
|
tree
2020-01-01
Erik Lindahl
Add li
n
k to pa
p
e
r
e
xplaining GROMOS twin-range issues
.
commit
|
commitdiff
|
tree
2019-12-31
M
a
rk A
b
raham
Avoid 386 O3 codegen bug even more
commit
|
commitdiff
|
tree
2019-12-31
Ar
t
e
m Zhmurov
I
nfo
r
m user
w
hy forci
n
g
GPU update is not
possible
commit
|
commitdiff
|
tree
2019-12-31
A
rtem Zhmu
r
ov
Add de
s
cription o
f
GMX_FORCE_UPDATE_DEFAULT_GPU dev
.
.
.
commit
|
commitdiff
|
tree
2019-12-31
A
r
t
e
m Zhmurov
Fix gpuup
d
ate m
a
trix
commit
|
commitdiff
|
tree
2019-12-28
Artem Zhmurov
Chan
g
e the be
h
av
i
or
o
f the GP
U
upd
a
te UI
commit
|
commitdiff
|
tree
2019-12-28
M
a
rk Abraham
Merge "Merge
o
r
i
gin/release-2019 into r
e
lease-2020
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
P
a
ul Bauer
Remove membed f
r
om feat
u
res
commit
|
commitdiff
|
tree
2019-12-28
Mark
Abr
a
ham
Remove suppo
r
t for ARMv7
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraha
m
Stop t
e
sting ARMv7
commit
|
commitdiff
|
tree
2019-12-20
Szilá
r
d
Páll
Enable buffer ops when GMX_GP
U
_DD_COMMS
is
set
commit
|
commitdiff
|
tree
2019-12-19
P
a
ul Bauer
F
i
x
regressiontests f
a
iling with ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
Ignore
build h
o
s
t
for
C
I builds
commit
|
commitdiff
|
tree
2019-12-17
Mark Abraham
Fix th
a
t
tes
t
s inten
d
e
d
for multiple ranks run tha
t
way
commit
|
commitdiff
|
tree
2019-12-16
Szilárd Páll
Fix
t
he GP
U
bonde
d
stream with 1 PP +
1
PME rank
commit
|
commitdiff
|
tree
2019-12-16
Berk Hess
Us
e
ListOfLists
in
g
mx_mtop_t
and g
m
x_loc
a
ltop_t
commit
|
commitdiff
|
tree
2019-12-15
Christ
i
an Blau
F
i
x densityfitting s
t
allin
g
and energies
commit
|
commitdiff
|
tree
2019-12-14
Mark Abr
a
ham
Sim
p
lify
g
m
xapi RPAT
H
handling
commit
|
commitdiff
|
tree
2019-12-12
Mark Abraham
Merg
e
"
M
e
r
ge bra
n
c
h
'origin/r
e
l
ease-2020' into master"
commit
|
commitdiff
|
tree
2019-12-12
Artem Zh
m
urov
All
o
w
using GPU update with
DD an
d
update groups
commit
|
commitdiff
|
tree
next