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Fix pre-submit build matrix and description
2018-12-14
B
e
r
k He
s
s
Fixed nullptr derefen
c
e
in LINCS err
o
r
commit
|
commitdiff
|
tree
2018-12-14
M
a
gn
u
s Lundborg
Set HAVE_LMFIT
p
roperly
commit
|
commitdiff
|
tree
2018-12-14
B
e
rk
Hess
F
ix LINCS
triang
l
e cons
t
raining
w
ith
O
penMP
commit
|
commitdiff
|
tree
2018-12-14
Szilárd Páll
En
a
ble
A
RMPL i
n
t
he armclang b
u
ild
commit
|
commitdiff
|
tree
2018-12-13
Roland
Schulz
Re
m
ove unused MdrunComparison
F
ixtur
e
commit
|
commitdiff
|
tree
2018-12-13
Szil
á
rd
P
áll
Documen
t
t
he FP e
x
ceptio
n
in cuFFT
7
.
0
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Disable
g
mxapi
b
y def
a
ult
commit
|
commitdiff
|
tree
2018-12-05
Berk Hess
Add update groups to paralleli
z
a
tion
docs
commit
|
commitdiff
|
tree
2018-12-03
Mark Abra
h
a
m
Move responsibi
l
ity for
PME
r
ed
u
c
t
ion t
o
its modu
l
e
commit
|
commitdiff
|
tree
2018-11-30
Paul Baue
r
Recre
a
te
flo
w
chart figu
r
e
commit
|
commitdiff
|
tree
2018-11-29
Paul B
a
uer
Fi
x
en
e
rgy
his
t
ory readin
g
commit
|
commitdiff
|
tree
2018-11-29
P
a
u
l Bauer
Make I
m
a
g
ema
g
i
c
k avai
l
a
b
ility more
v
i
s
i
b
le
commit
|
commitdiff
|
tree
2018-11-22
Paul Bauer
P
repare
for 2019 release candidate
commit
|
commitdiff
|
tree
2018-11-22
Paul Bauer
GROMACS 2019 th
i
rd
be
t
a
r
elea
s
e
commit
|
commitdiff
|
tree
2018-11-21
Paul
Bau
e
r
Merge branch release-2018
i
nto re
l
ease-2019
commit
|
commitdiff
|
tree
2018-11-16
Roland Schulz
Me
r
ge
r
elease-2019 in
t
o master
commit
|
commitdiff
|
tree
2018-11-16
M
.
Eric Irrg
a
n
g
Expand gmxapi te
s
tin
g
to in
c
lude thread-MPI
.
commit
|
commitdiff
|
tree
2018-11-14
Mark A
b
raham
More warning su
p
pressions fo
r
QMMM code
commit
|
commitdiff
|
tree
2018-11-14
M
.
Eric Irrgang
Note GMXAPI C
M
ake variables and build targe
t
s
.
commit
|
commitdiff
|
tree
2018-11-13
Paul Baue
r
Add coo
l
quote
commit
|
commitdiff
|
tree
2018-11-12
P
aul Bauer
Update t
o
prep
a
re for 20
1
8
.
5
p
oint release
commit
|
commitdiff
|
tree
2018-11-12
Paul Bau
e
r
V
e
rsion 2018
.
4
commit
|
commitdiff
|
tree
2018-11-09
Mark Abrah
a
m
D
i
s
abled
FPE checking
f
or n
o
n-release
builds
commit
|
commitdiff
|
tree
2018-11-06
Pa
u
l Bauer
P
r
epare
for
b
eta3
commit
|
commitdiff
|
tree
2018-11-06
Pau
l
Ba
u
er
GROMACS 2019
s
econd beta release
commit
|
commitdiff
|
tree
2018-11-05
Ma
r
k Abraham
Remove source file with no cont
e
nt
commit
|
commitdiff
|
tree
2018-11-05
Paul Ba
u
e
r
Fix no
n
ascii characters in manu
a
l r
e
fe
r
ences
commit
|
commitdiff
|
tree
2018-11-05
Pau
l
Bauer
Fix for
m
at
t
ing issue
commit
|
commitdiff
|
tree
2018-11-02
M
ark Abraham
Quiet unused variable warnings
commit
|
commitdiff
|
tree
2018-11-01
M
.
Eric Irrgang
Fully define s
y
m
bols in re
s
traintpotent
i
a
l
.
h
commit
|
commitdiff
|
tree
2018-10-30
Ma
r
k Abraham
U
p
da
t
es to docs
for O
p
e
n
C
L
support
commit
|
commitdiff
|
tree
2018-10-26
P
a
ul Bauer
Fi
x
link fo
r
matting in
deve
l
o
per m
a
n
u
al
commit
|
commitdiff
|
tree
2018-10-26
P
aul Bauer
Update user documentat
i
o
n
ove
r
vie
w
commit
|
commitdiff
|
tree
2018-10-22
P
a
ul Bauer
P
r
e
p
a
r
e
for beta 2
commit
|
commitdiff
|
tree
2018-10-22
Paul Bauer
GR
O
MACS 20
1
9 fir
s
t beta
r
e
lease
commit
|
commitdiff
|
tree
2018-10-18
Pa
u
l Bauer
R
e
move unused files in doc
s
/manual
commit
|
commitdiff
|
tree
2018-10-18
Pa
u
l Baue
r
F
i
x segmen
t
ation fault in gmx
helix
commit
|
commitdiff
|
tree
2018-10-15
M
.
Eric Irrgang
Preparation for de
-
duplicating mdrun setup
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric
I
r
r
gang
Add so
m
e "to d
o
"s for MDMod
u
les a
n
d I
m
pl
.
commit
|
commitdiff
|
tree
2018-10-14
Mark Abraha
m
Fix
com
p
i
l
e
r
warni
n
g
s
commit
|
commitdiff
|
tree
2018-10-11
Mark Ab
r
a
h
am
Open
mdrun lo
g
file only once
commit
|
commitdiff
|
tree
2018-10-10
Paul Bauer
Wr
o
ng name f
o
r report-metho
d
s tool
commit
|
commitdiff
|
tree
2018-10-10
Berk Hess
Move pul
l
output functions to output
.
cpp
commit
|
commitdiff
|
tree
2018-10-10
Berk He
s
s
Minor
r
efactoring
i
n bonded thre
a
ding
commit
|
commitdiff
|
tree
2018-10-04
Berk Hess
Add note to avoid constraints=al
l
-
b
onds
commit
|
commitdiff
|
tree
2018-10-03
Pau
l
Bauer
C
h
ange acceptable
p
r
ecision in minimizer test
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric Irrgang
Combin
e
priv
a
te
s
ect
i
ons of M
d
runner definition
.
commit
|
commitdiff
|
tree
2018-09-27
Berk Hess
Move maxReferenc
e
Temperature() to inputrec
commit
|
commitdiff
|
tree
2018-09-27
Paul Bau
e
r
Add min
d
ist output file check
commit
|
commitdiff
|
tree
2018-09-27
Berk Hess
Improve update group
r
adii
commit
|
commitdiff
|
tree
2018-09-27
Be
r
k He
s
s
Reorg
a
nize R
V
ec scal
i
ng functions
commit
|
commitdiff
|
tree
2018-09-26
Berk Hess
Support
a
tom group
s
in nbnxn_search
commit
|
commitdiff
|
tree
2018-09-21
Pascal Merz
Make CGLO_CHECK_NUM
B
ER_OF_
B
ONDED_INT
E
RA
C
TION
S
require
.
.
.
commit
|
commitdiff
|
tree
2018-09-20
P
aul Bau
e
r
S
eparate
m
etho
d
s
t
o create localtop and t_topology
commit
|
commitdiff
|
tree
2018-09-19
M
.
Eric Irrgang
Chan
g
e names o
f
g
m
xapi::Version functions
.
commit
|
commitdiff
|
tree
2018-09-19
Mark Abrah
a
m
Fix bug wi
t
h state n
a
toms
i
n membed
commit
|
commitdiff
|
tree
2018-09-14
Paul Bauer
R
e
move
L
aTeX file w
r
iting from gmx check
commit
|
commitdiff
|
tree
2018-09-13
Ma
r
k Abraham
Elim
i
nate main
.
h
commit
|
commitdiff
|
tree
2018-09-07
Mark Abraham
S
epar
a
te simulatio
n
d
a
ta
b
ase us
e
d
in
test
s
commit
|
commitdiff
|
tree
2018-09-05
M
.
Eric Irrgang
Adjust l
o
ader path re
s
ol
u
tion on Mac
O
S X
.
commit
|
commitdiff
|
tree
2018-09-05
Mar
k
Abr
a
ham
B
e q
u
ieter when fail
i
ng to detec
t
GPUs
commit
|
commitdiff
|
tree
2018-09-05
Pau
l
Bauer
Improve stabili
t
y of paralle
l
documentation bui
l
d
commit
|
commitdiff
|
tree
2018-09-03
Paul Ba
u
er
Fix error in documenta
t
ion
build
commit
|
commitdiff
|
tree
2018-09-03
K
e
vi
n
Boyd
Correct info
in Be
r
endsen
p
-coupling mdp option
commit
|
commitdiff
|
tree
2018-09-03
R
o
l
and S
c
hulz
Redu
c
e duplication
in gpu_utils
commit
|
commitdiff
|
tree
2018-08-28
Paul Ba
u
e
r
F
i
x do
c
umentation build without imag
e
magick
commit
|
commitdiff
|
tree
2018-08-23
P
a
u
l
Bauer
Update to prepare for 2
0
18
.
4 point
r
e
lease
commit
|
commitdiff
|
tree
2018-08-23
Paul Bauer
Ve
r
sion 2018
.
3
commit
|
commitdiff
|
tree
2018-08-22
Ma
r
k Abraham
Permit PME on GPU
s
on
l
y for dynamical integr
a
tors
commit
|
commitdiff
|
tree
2018-08-21
Berk Hess
Ensure do
m
a
i
ns are
l
arge en
o
ugh
f
or atom motion
commit
|
commitdiff
|
tree
2018-08-01
Pa
u
l
Ba
u
er
F
i
x
-
s
k
ip optio
n
for g
m
x rms
commit
|
commitdiff
|
tree
2018-07-24
P
aul Bauer
Change man
u
al secti
o
n on restarts w/o chec
k
point
commit
|
commitdiff
|
tree
2018-06-08
Paul Bauer
Fix gmx so
l
va
t
e
w
ith m
u
l
tiple solvent
m
o
l
e
c
ule types
commit
|
commitdiff
|
tree
2018-05-30
Paul Bauer
Disal
l
ow use of
e
mpty
box
i
nformation in so
l
vent
files
commit
|
commitdiff
|
tree
2018-04-26
Pa
u
l
Ba
u
er
Sp
l
it
up topolo
g
y se
c
ti
o
n
i
n manual
commit
|
commitdiff
|
tree
2018-04-26
Pa
u
l Bauer
S
p
lit up algorithms
m
a
n
ual
p
age
commit
|
commitdiff
|
tree
2018-04-18
Paul Bauer
Remove ob
s
olete varia
b
le p
r
ec gro file output
commit
|
commitdiff
|
tree
2017-12-19
Pa
u
l Bauer
Removed -skip op
t
i
on fro
m
g
m
x energy
commit
|
commitdiff
|
tree
2017-12-11
P
a
ul
B
auer
Fewer
messages when -cpi file is not present
commit
|
commitdiff
|
tree
2017-12-08
P
a
ul Bau
e
r
Add information rega
r
d
i
ng xlc compiler
commit
|
commitdiff
|
tree