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Fix formatting error in user guide reference
2019-03-12
Paul Bauer
Fix fo
r
matting error in user gui
d
e referen
c
e
commit
|
commitdiff
|
tree
2019-02-19
Paul Bauer
Pr
e
pare for 2019
.
2
commit
|
commitdiff
|
tree
2019-02-15
Paul
B
a
u
er
Version 2019
.
1
commit
|
commitdiff
|
tree
2019-02-15
Mar
k
Abraham
Impro
v
e
d
diagnostics
w
hen PME
cannot run on GPUs
commit
|
commitdiff
|
tree
2019-02-15
Berk Hess
Fix mass Delta H
d
o
uble counting
commit
|
commitdiff
|
tree
2019-02-15
Szilárd Páll
Extend p
e
rformance c
o
nsider
a
tions on b
o
n
d
e
d
o
ffload
commit
|
commitdiff
|
tree
2019-01-25
Ro
l
an
d
S
c
hulz
Work
-
ar
o
und
for ICC
b
u
g in simd-tests
commit
|
commitdiff
|
tree
2019-01-23
P
a
ul Bauer
C
hange gcov t
o
run on
b
s-mi
c
commit
|
commitdiff
|
tree
2019-01-22
Paul Bauer
Prep
a
r
e for 2018
.
6
commit
|
commitdiff
|
tree
2019-01-22
P
a
ul Bauer
Version 20
1
8
.
5
commit
|
commitdiff
|
tree
2019-01-21
Mark Abraham
F
i
x tr
j
conv
-nde
c
commit
|
commitdiff
|
tree
2019-01-16
Paul
Bauer
Fi
x
m
e
mory lea
k
in solvate
commit
|
commitdiff
|
tree
2019-01-08
M
a
rk Abraham
F
i
x t
r
jconv
-
ndec
commit
|
commitdiff
|
tree
2019-01-08
Mark Ab
r
aha
m
Simplify rep
o
rting of GPU selection
commit
|
commitdiff
|
tree
2019-01-07
Paul B
a
uer
R
e
move DOI entr
i
es when not on r
e
l
ease pa
t
c
h
commit
|
commitdiff
|
tree
2019-01-02
S
zilárd Páll
D
o not whitelist
t
he
use of Ope
n
CL 1
.
1 API
commit
|
commitdiff
|
tree
2018-12-31
Paul Bauer
Pre
p
a
r
e for 2019
.
1
commit
|
commitdiff
|
tree
2018-12-31
Paul B
a
uer
GROMAC
S
2019 relea
s
e
commit
|
commitdiff
|
tree
2018-12-31
K
evin Boy
d
On
l
y report intra
-
sim commun
i
c
a
tion with
m
ultiple ranks
commit
|
commitdiff
|
tree
2018-12-31
Paul Bauer
Merge branc
h
release-2018 into release-2
0
1
9
commit
|
commitdiff
|
tree
2018-12-22
Szilár
d
P
á
l
l
Runtim
e
check of device O
p
enCL suppor
t
commit
|
commitdiff
|
tree
2018-12-21
Szilárd Páll
Make j
e
nkins own-
f
ftw verify use local
t
a
r
ball
commit
|
commitdiff
|
tree
2018-12-19
Jiannan L
i
u
Missing factor of 2
i
n
c
o
s-ac
c
elera
t
i
o
n
commit
|
commitdiff
|
tree
2018-12-17
Paul Bauer
Copy parall
e
l
isation info f
r
om old webp
a
g
e
commit
|
commitdiff
|
tree
2018-12-17
Pa
u
l B
a
uer
Merge
b
ranch r
e
lease-2018 into releas
e
-201
9
commit
|
commitdiff
|
tree
2018-12-14
Berk Hess
F
i
x LINCS triangle constrainin
g
with OpenMP
commit
|
commitdiff
|
tree
2018-12-14
Paul
Bauer
GROMACS 2019 Rel
e
a
se can
d
idate
commit
|
commitdiff
|
tree
2018-12-14
Berk Hess
Fixed n
u
llptr derefence in LINCS
er
r
or
commit
|
commitdiff
|
tree
2018-12-14
Magnus
L
undborg
S
e
t
HAVE_LMFIT properly
commit
|
commitdiff
|
tree
2018-12-14
Ber
k
Hess
Fix L
I
NCS triangle
constrainin
g
w
ith Op
e
nMP
commit
|
commitdiff
|
tree
2018-12-14
Szi
l
á
rd Páll
E
nable ARM
P
L
i
n the a
r
mclang build
commit
|
commitdiff
|
tree
2018-12-13
Roland Schulz
Remov
e
unused MdrunComparisonFixture
commit
|
commitdiff
|
tree
2018-12-13
Szilárd Páll
D
o
cument the
F
P
e
xce
p
tion
in cuFFT 7
.
0
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Dis
a
ble gmxa
p
i
by default
commit
|
commitdiff
|
tree
2018-12-05
Berk Hess
A
dd updat
e
groups to para
l
l
eli
z
ation
docs
commit
|
commitdiff
|
tree
2018-12-03
Mark Abraham
Move respons
i
bility f
o
r
P
ME reducti
o
n
to its mo
d
ule
commit
|
commitdiff
|
tree
2018-11-30
Paul
Bauer
Recre
a
t
e
flowcha
r
t
f
igure
commit
|
commitdiff
|
tree
2018-11-29
Pa
u
l Baue
r
Fix
e
n
e
rgy history reading
commit
|
commitdiff
|
tree
2018-11-29
Paul Bau
e
r
M
ake
I
magemagi
c
k availability
mor
e
v
is
i
ble
commit
|
commitdiff
|
tree
2018-11-22
Paul Bauer
Prepare
f
o
r
20
1
9 releas
e
ca
n
didate
commit
|
commitdiff
|
tree
2018-11-22
P
a
ul Bauer
GROMACS 2019 thir
d
beta release
commit
|
commitdiff
|
tree
2018-11-21
Paul
B
a
u
e
r
Merge
b
r
a
nch release-2018
into release-2
0
19
commit
|
commitdiff
|
tree
2018-11-16
M
.
Eric
I
r
r
gang
Expand gmxa
p
i t
e
sting t
o
inclu
d
e thr
e
ad-M
P
I
.
commit
|
commitdiff
|
tree
2018-11-14
Mark
A
b
raha
m
More war
n
ing suppressions for
Q
MMM code
commit
|
commitdiff
|
tree
2018-11-14
M
.
Eric Irrgang
Note GMXAPI CMake variables an
d
build target
s
.
commit
|
commitdiff
|
tree
2018-11-12
Paul B
a
uer
U
p
date to prepa
r
e f
o
r
2
0
18
.
5 point release
commit
|
commitdiff
|
tree
2018-11-12
Paul Bauer
Ver
s
ion 2018
.
4
commit
|
commitdiff
|
tree
2018-11-09
Mark Abraham
Disabled FPE c
h
e
cking for non-releas
e
builds
commit
|
commitdiff
|
tree
2018-11-06
Paul Bauer
Prep
a
r
e for bet
a
3
commit
|
commitdiff
|
tree
2018-11-06
Pa
u
l B
a
ue
r
GROMACS 20
1
9
se
c
on
d
beta relea
s
e
commit
|
commitdiff
|
tree
2018-11-05
M
ark
Ab
r
aham
Rem
o
ve s
o
urce fi
l
e with
n
o conten
t
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
Fix non
ascii
c
haracters
i
n manual references
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
Fi
x
f
o
r
matti
n
g issue
commit
|
commitdiff
|
tree
2018-11-02
Mark Abr
a
ham
Quiet unu
s
e
d
var
i
able warnin
g
s
commit
|
commitdiff
|
tree
2018-11-01
M
.
Eric
I
rrgang
Fully define symb
o
ls in restraint
p
otential
.
h
commit
|
commitdiff
|
tree
2018-10-30
Mar
k
A
b
raham
Updat
e
s
to docs f
o
r Ope
n
CL s
u
pport
commit
|
commitdiff
|
tree
2018-10-26
Paul Bauer
Fix l
i
nk
forma
t
ti
n
g in developer manual
commit
|
commitdiff
|
tree
2018-10-26
Paul
B
auer
Upda
t
e user documentation
o
verview
commit
|
commitdiff
|
tree
2018-10-22
Paul Bauer
Prepare for beta
2
commit
|
commitdiff
|
tree
2018-10-22
Paul B
a
uer
GROMACS 2019
f
irst beta rel
e
ase
commit
|
commitdiff
|
tree
2018-10-18
Pa
u
l
Bauer
Remove unused
files
i
n docs/
m
anual
commit
|
commitdiff
|
tree
2018-10-18
Pau
l
B
auer
Fix segmentati
o
n fault in
gmx
h
elix
commit
|
commitdiff
|
tree
2018-10-15
M
.
E
ri
c
Irrgang
Pr
e
pa
r
ation for de-dup
l
icat
i
ng mdrun
s
etup
commit
|
commitdiff
|
tree
2018-10-14
M
.
E
r
ic
Irrga
n
g
Add s
o
me "to
d
o"s for MDModules and
I
mpl
.
commit
|
commitdiff
|
tree
2018-10-14
Mark Abrah
a
m
Fix
com
p
iler
w
arnin
g
s
commit
|
commitdiff
|
tree
2018-10-11
M
a
rk Abraham
Open mdrun log file only once
commit
|
commitdiff
|
tree
2018-10-10
Paul Bauer
Wrong name f
o
r report-met
h
ods tool
commit
|
commitdiff
|
tree
2018-10-10
Berk Hess
Move pu
l
l output functions to outpu
t
.
cpp
commit
|
commitdiff
|
tree
2018-10-10
B
e
rk Hess
Minor
r
efac
t
orin
g
i
n bonde
d
threading
commit
|
commitdiff
|
tree
2018-10-04
B
e
rk
H
ess
Add note to avoid
c
ons
t
ra
i
nts=
a
l
l
-bond
s
commit
|
commitdiff
|
tree
2018-10-03
Paul Bauer
Cha
n
ge
a
ccepta
b
le p
r
e
c
i
s
ion i
n
m
inimizer test
commit
|
commitdiff
|
tree
2018-10-03
M
.
E
ric Irrgang
Combine pri
v
ate s
e
ctio
n
s of Mdrunn
e
r d
e
finition
.
commit
|
commitdiff
|
tree
2018-09-27
Berk Hess
M
ove maxRefe
r
enceTemperature()
to
inputrec
commit
|
commitdiff
|
tree
2018-09-27
Paul Ba
u
er
Add mindist output file c
h
ec
k
commit
|
commitdiff
|
tree
2018-09-27
B
e
r
k
H
ess
I
mprove
u
pda
t
e
group radii
commit
|
commitdiff
|
tree
2018-09-27
Berk Hess
Reorganize
RV
e
c scali
n
g func
t
ions
commit
|
commitdiff
|
tree
2018-09-26
Berk
H
ess
S
upport atom
g
r
o
ups
in nbnxn
_
sea
r
ch
commit
|
commitdiff
|
tree
2018-09-21
P
a
scal M
e
rz
M
a
ke
C
GLO_CH
E
CK
_
N
U
M
BER_OF_BO
N
DED_INTERACTIONS r
e
quire
.
.
.
commit
|
commitdiff
|
tree
2018-09-20
Paul Bau
e
r
Separate
methods
to create loc
a
ltop and t_topology
commit
|
commitdiff
|
tree
2018-09-19
M
.
Eric
I
rrg
a
ng
Chang
e
names of gmx
a
pi::Version
f
unction
s
.
commit
|
commitdiff
|
tree
2018-09-19
Mar
k
Abraha
m
Fix bug with s
t
ate natoms i
n
membed
commit
|
commitdiff
|
tree
2018-09-14
P
a
ul Ba
u
er
Remove L
a
TeX file writing fr
o
m
g
mx check
commit
|
commitdiff
|
tree
2018-09-13
M
a
rk Abraham
Elimi
n
ate main
.
h
commit
|
commitdiff
|
tree
2018-09-07
Ma
r
k Abraham
Separ
a
te
s
im
u
latio
n
d
atabase used in tests
commit
|
commitdiff
|
tree
2018-09-05
M
.
E
r
ic Irrgang
Adjust loader pat
h
resolution on Mac OS X
.
commit
|
commitdiff
|
tree
2018-09-05
M
a
r
k
Abraham
Be
qui
e
ter w
h
e
n
failin
g
to de
t
ec
t
GP
U
s
commit
|
commitdiff
|
tree
2018-09-05
P
a
ul Bauer
Improve stability of par
a
llel documentation b
u
i
l
d
commit
|
commitdiff
|
tree
2018-09-03
Paul Bau
e
r
Fix
e
rror
i
n document
a
tion build
commit
|
commitdiff
|
tree
2018-09-03
K
e
v
in Boyd
C
o
rrect info in Bere
n
dsen p-coupl
i
n
g
mdp option
commit
|
commitdiff
|
tree
2018-09-03
Roland
S
chulz
Red
u
c
e dup
l
ication in gpu_
u
tils
commit
|
commitdiff
|
tree
2018-08-28
Paul Bauer
Fix documentat
i
o
n
build withou
t
imagemagick
commit
|
commitdiff
|
tree
2018-08-23
Pa
u
l Ba
u
er
Update to prepare fo
r
2018
.
4 point release
commit
|
commitdiff
|
tree
2018-08-23
Paul Ba
u
er
Version 2018
.
3
commit
|
commitdiff
|
tree
2018-08-22
Ma
r
k Abraham
Permit PME
on GPUs only for
dynamica
l
integ
r
ators
commit
|
commitdiff
|
tree
2018-08-21
Berk Hess
Ensure
domains a
r
e large enou
g
h for atom motion
commit
|
commitdiff
|
tree
2018-08-01
P
a
u
l Bauer
F
i
x -skip option for gmx rms
commit
|
commitdiff
|
tree
2018-07-24
Paul
Bau
e
r
C
h
ange ma
n
ual
s
e
c
tion
on re
s
tarts
w
/o checkpoint
commit
|
commitdiff
|
tree
2018-06-08
Pau
l
Bauer
Fix
g
m
x
solvate with multiple s
o
l
vent
m
o
lec
u
le
t
ypes
commit
|
commitdiff
|
tree
2018-05-30
Paul Bauer
Disallow use of
e
mp
t
y box information in solve
n
t files
commit
|
commitdiff
|
tree
2018-04-26
Paul
B
auer
Split up t
o
pology section in manual
commit
|
commitdiff
|
tree
next