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Free topology in non-DD simulations
2019-01-02
Kevin Boyd
Free topo
l
o
gy in non-DD simulati
o
ns
commit
|
commitdiff
|
tree
2019-01-02
Mar
k
Abraham
Merge branch release-2019
commit
|
commitdiff
|
tree
2018-12-31
P
aul
B
a
uer
Prep
a
re for 201
9
.
1
commit
|
commitdiff
|
tree
2018-12-31
Paul Bauer
GROMACS 2019 release
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Only repo
r
t i
n
tra-sim com
m
unication w
i
th multiple r
a
nks
commit
|
commitdiff
|
tree
2018-12-31
Paul
Ba
u
er
Me
r
ge branch
r
elease
-
2018 into release-2019
commit
|
commitdiff
|
tree
2018-12-31
David v
a
n der
S
poel
Moved gener
i
c simulatio
n
da
t
aba
s
e
c
od
e
to
t
e
stuti
l
s
.
commit
|
commitdiff
|
tree
2018-12-22
Szilárd
P
áll
Runtime check of device OpenCL support
commit
|
commitdiff
|
tree
2018-12-21
Szilárd Páll
Make jenki
n
s own-fftw
ver
i
fy use l
o
cal tarb
a
ll
commit
|
commitdiff
|
tree
2018-12-19
Jian
n
an
L
iu
M
issing factor of 2 in cos-acceleration
commit
|
commitdiff
|
tree
2018-12-19
Paul
Bauer
Merge "Merge
r
el
e
ase-
2
019 branch
i
nt
o
master"
commit
|
commitdiff
|
tree
2018-12-17
Kevin B
o
yd
Fix memory l
e
aks in ns cleanup
commit
|
commitdiff
|
tree
2018-12-17
Pa
u
l
Ba
u
er
C
o
py p
a
r
allelisation info from old webp
a
ge
commit
|
commitdiff
|
tree
2018-12-17
P
a
ul Bauer
Merge branch rel
e
ase-2
0
18 into
rel
e
a
s
e-2019
commit
|
commitdiff
|
tree
2018-12-14
Berk Hess
F
i
x LINCS triangle constra
i
n
ing with
OpenMP
commit
|
commitdiff
|
tree
2018-12-14
Paul
Bauer
GR
O
MACS 2019 Rele
a
se candidate
commit
|
commitdiff
|
tree
2018-12-14
Berk Hess
Fixed n
u
l
l
ptr derefence i
n
LINC
S
error
commit
|
commitdiff
|
tree
2018-12-14
Magnus Lundbo
r
g
Set
HAVE_LMFI
T
prope
r
ly
commit
|
commitdiff
|
tree
2018-12-14
Berk Hess
Fix L
I
NC
S
tria
n
gl
e
c
o
nstraining wi
t
h
OpenMP
commit
|
commitdiff
|
tree
2018-12-14
Szilárd Páll
Enable ARMPL in
the armclang build
commit
|
commitdiff
|
tree
2018-12-13
Roland S
c
h
ulz
Remove unused MdrunCompar
i
sonFixture
commit
|
commitdiff
|
tree
2018-12-13
Szilárd Pá
l
l
Docume
n
t the FP
exception
i
n cuFFT 7
.
0
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Disable g
m
xapi by
d
ef
a
ult
commit
|
commitdiff
|
tree
2018-12-05
Berk Hess
Add up
d
ate groups to paralleliza
t
i
on docs
commit
|
commitdiff
|
tree
2018-12-03
Mark Abr
a
ha
m
M
o
ve
responsibil
i
ty for PME
r
eduction to
its module
commit
|
commitdiff
|
tree
2018-11-30
P
aul Bauer
R
e
c
r
e
a
te flowchart
figure
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Fix
energy history re
a
ding
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Mak
e
I
m
age
m
agick
avail
a
bility mor
e
v
isible
commit
|
commitdiff
|
tree
2018-11-22
P
a
ul B
a
uer
P
repare for 20
1
9 release cand
i
d
ate
commit
|
commitdiff
|
tree
2018-11-22
Pau
l
Bauer
GROMACS
2
019 third beta
r
elea
s
e
commit
|
commitdiff
|
tree
2018-11-21
Paul Bauer
Merge br
a
nch release-2018 into release-2019
commit
|
commitdiff
|
tree
2018-11-16
R
oland Schulz
Merge release-2019 int
o
maste
r
commit
|
commitdiff
|
tree
2018-11-16
M
.
Er
i
c Irrgan
g
Expand gmxapi testi
n
g
to in
c
lude th
r
ead
-
MPI
.
commit
|
commitdiff
|
tree
2018-11-14
Mark Abraham
Mo
r
e warning suppressions for QMM
M
code
commit
|
commitdiff
|
tree
2018-11-14
M
.
Er
i
c Ir
r
gang
Note GMXAPI
C
Ma
k
e
v
ariables and build targets
.
commit
|
commitdiff
|
tree
2018-11-13
Paul Bauer
Add
c
o
ol quote
commit
|
commitdiff
|
tree
2018-11-12
Pau
l
Bauer
Up
d
ate to pre
p
are fo
r
2018
.
5
point
re
l
ease
commit
|
commitdiff
|
tree
2018-11-12
Paul Bauer
Vers
i
o
n
2
018
.
4
commit
|
commitdiff
|
tree
2018-11-09
Mar
k
A
braham
Disabled FPE checkin
g
for non-r
e
lease
builds
commit
|
commitdiff
|
tree
2018-11-06
Paul Baue
r
Prepare for beta3
commit
|
commitdiff
|
tree
2018-11-06
Paul
B
auer
GR
O
MACS 2019 s
e
cond beta
re
l
e
ase
commit
|
commitdiff
|
tree
2018-11-05
Mark
A
b
raham
Re
m
ove
s
o
u
rce file with no content
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
Fix non a
s
cii characters in ma
n
u
a
l referen
c
es
commit
|
commitdiff
|
tree
2018-11-05
P
aul Bauer
Fix form
a
tting is
s
ue
commit
|
commitdiff
|
tree
2018-11-02
M
a
rk Ab
r
ah
a
m
Quiet u
n
us
e
d
variable war
n
ings
commit
|
commitdiff
|
tree
2018-11-01
M
.
Eric Ir
r
ga
n
g
Fully define symbols i
n
restr
a
i
ntpotentia
l
.
h
commit
|
commitdiff
|
tree
2018-10-30
Mark Abraham
U
p
dates to do
c
s f
o
r
Open
C
L
suppo
r
t
commit
|
commitdiff
|
tree
2018-10-26
Paul Bauer
Fix link formatting in
developer manual
commit
|
commitdiff
|
tree
2018-10-26
Paul Bauer
Upda
t
e user
documentat
i
on overview
commit
|
commitdiff
|
tree
2018-10-22
Paul Bauer
Prepare for beta 2
commit
|
commitdiff
|
tree
2018-10-22
P
aul Bauer
G
R
OMACS 2019 first beta release
commit
|
commitdiff
|
tree
2018-10-18
Paul Bauer
Rem
o
ve unused files in docs/manual
commit
|
commitdiff
|
tree
2018-10-18
Paul B
a
u
er
Fix s
e
gmenta
t
ion fau
l
t in gmx h
e
lix
commit
|
commitdiff
|
tree
2018-10-15
M
.
Eric Irrga
n
g
Pr
e
paration for de-duplicating mdrun se
t
u
p
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric
I
rrgang
Add some "to do"s for
M
D
Modules
a
nd Impl
.
commit
|
commitdiff
|
tree
2018-10-14
Mark Abrah
a
m
Fix compile
r
warn
i
ng
s
commit
|
commitdiff
|
tree
2018-10-11
Mar
k
A
b
raham
Op
e
n md
r
un log file
o
n
ly
once
commit
|
commitdiff
|
tree
2018-10-10
Paul Bauer
Wrong name for
report-metho
d
s tool
commit
|
commitdiff
|
tree
2018-10-10
Berk Hess
M
o
ve p
u
ll output functions
to
output
.
cpp
commit
|
commitdiff
|
tree
2018-10-10
Berk Hess
Mi
n
or r
e
factoring in bonded threading
commit
|
commitdiff
|
tree
2018-10-04
Ber
k
Hess
A
d
d
n
ote to avoid constrain
t
s
=all-bonds
commit
|
commitdiff
|
tree
2018-10-03
Paul Bauer
Change ac
c
eptable pr
e
cision in minimizer
t
e
st
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric Irrgang
Combine priva
t
e secti
o
ns of Mdrunner def
i
n
i
tio
n
.
commit
|
commitdiff
|
tree
2018-09-27
B
e
r
k Hess
Move maxReferenceTemper
a
ture
(
) t
o
inp
u
trec
commit
|
commitdiff
|
tree
2018-09-27
P
aul Baue
r
A
d
d
mindist out
p
ut
f
i
le che
c
k
commit
|
commitdiff
|
tree
2018-09-27
Ber
k
He
s
s
Improve update group
rad
i
i
commit
|
commitdiff
|
tree
2018-09-27
Ber
k
Hess
Reorganize RVe
c
s
c
aling functions
commit
|
commitdiff
|
tree
2018-09-26
Be
r
k He
s
s
S
u
pport atom
g
roups in
n
bnxn_
s
earch
commit
|
commitdiff
|
tree
2018-09-21
Pasca
l
Mer
z
Make
C
GLO_CHECK_N
U
MBE
R
_OF_BONDED_
I
N
T
ERACTIONS re
q
uire
.
.
.
commit
|
commitdiff
|
tree
2018-09-20
Paul Bauer
Sep
a
rate metho
d
s
t
o create
l
ocaltop a
n
d t_to
p
ology
commit
|
commitdiff
|
tree
2018-09-19
M
.
Eric Irrgang
Ch
a
nge
names
of gmxapi::Version func
t
ions
.
commit
|
commitdiff
|
tree
2018-09-19
Mark Abraham
Fi
x
b
u
g
w
ith
state natoms in mem
b
ed
commit
|
commitdiff
|
tree
2018-09-14
P
aul Bauer
Remove LaTeX file wr
i
t
i
ng f
r
om g
m
x check
commit
|
commitdiff
|
tree
2018-09-13
Mark Abraham
Eliminate
main
.
h
commit
|
commitdiff
|
tree
2018-09-07
Mark Abraham
Se
p
arate simul
a
t
ion database
u
se
d
in tes
t
s
commit
|
commitdiff
|
tree
2018-09-05
M
.
E
r
ic Irrgang
Adjust loader path resolution o
n
Ma
c
OS
X
.
commit
|
commitdiff
|
tree
2018-09-05
Mark Abraham
Be q
u
iete
r
when failing to dete
c
t G
P
Us
commit
|
commitdiff
|
tree
2018-09-05
Paul Bauer
Impr
o
v
e
stability of parallel
documentat
i
o
n buil
d
commit
|
commitdiff
|
tree
2018-09-03
Paul Bauer
Fi
x
error in documentation
b
u
i
l
d
commit
|
commitdiff
|
tree
2018-09-03
Kev
i
n Boyd
Correct info in Bere
n
dsen p-coupling md
p
opt
i
on
commit
|
commitdiff
|
tree
2018-09-03
Rola
n
d Schu
l
z
Reduce duplication in g
p
u_utils
commit
|
commitdiff
|
tree
2018-08-28
Paul B
a
uer
Fix documentatio
n
bu
i
l
d without im
a
ge
m
agick
commit
|
commitdiff
|
tree
2018-08-23
Paul Baue
r
Update to
prepare for
201
8
.
4 point
r
ele
a
se
commit
|
commitdiff
|
tree
2018-08-23
Paul Bauer
V
e
rsion 2018
.
3
commit
|
commitdiff
|
tree
2018-08-22
Mar
k
Abrah
a
m
Permit PME on GPUs only
f
or dynamical int
e
grators
commit
|
commitdiff
|
tree
2018-08-21
Berk
H
ess
Ensure domains ar
e
large
e
n
o
ugh fo
r
atom motion
commit
|
commitdiff
|
tree
2018-08-01
Pa
u
l
Bauer
Fix -s
k
ip
option
f
or gmx rm
s
commit
|
commitdiff
|
tree
2018-07-24
Paul Bauer
Change ma
n
u
a
l
section o
n
restarts w/o c
h
eck
p
oint
commit
|
commitdiff
|
tree
2018-06-08
P
aul Baue
r
Fix gmx solvate
w
i
t
h mu
l
t
iple solvent molecule typ
e
s
commit
|
commitdiff
|
tree
2018-05-30
Paul Baue
r
Disallow use of em
p
ty
box information in solve
n
t files
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Split
up topology sectio
n
in ma
n
ual
commit
|
commitdiff
|
tree
2018-04-26
P
a
ul
Bau
e
r
Sp
l
it up algorithms manual
page
commit
|
commitdiff
|
tree
2018-04-18
Paul Bauer
Remove obsolete variab
l
e
prec gro fil
e
ou
t
put
commit
|
commitdiff
|
tree
2017-12-19
Paul Bauer
Rem
o
v
ed -sk
i
p
opti
o
n fro
m
gmx ene
r
gy
commit
|
commitdiff
|
tree
2017-12-11
Paul Bauer
Fewer me
s
sages when -c
p
i file is not pr
e
s
e
n
t
commit
|
commitdiff
|
tree
2017-12-08
Paul Ba
u
er
Add inform
a
t
ion re
g
ardi
n
g xlc
c
omp
i
ler
commit
|
commitdiff
|
tree