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Restore use of CUDA 11.0 in CI
2020-07-11
Christoph J
u
n
g
hans
cmake: e
x
port cxx standard
commit
|
commitdiff
|
tree
2020-06-18
C
hristoph Junghans
cmake:
e
xp
o
rt gmx
ta
r
get
commit
|
commitdiff
|
tree
2020-04-10
Christoph Jungha
n
s
c
ma
k
e: fix exported target
commit
|
commitdiff
|
tree
2020-04-08
Christoph Junghans
cma
k
e:
a
d
d
support of
OSX in GMXRC
.
*
commit
|
commitdiff
|
tree
2020-03-07
Christoph Ju
n
g
h
a
n
s
c
m
ake:
use libsuffix on
gmxapi
as well
commit
|
commitdiff
|
tree
2020-01-15
Chri
s
toph
J
unghans
cmake: in
s
tall pbc
.
h for GMX_INSTALL_LE
G
ACY_API
commit
|
commitdiff
|
tree
2020-01-13
Chri
s
t
oph
Junghans
gmxManageMPI
.
c
m
ake: c
o
nvert
MPI FL
A
GS to lists
commit
|
commitdiff
|
tree
2019-12-24
Christoph Junghans
cmake: fi
x
missing
h
eader for legacy api
commit
|
commitdiff
|
tree
2019-10-01
Christoph Ju
n
ghans
cmake: add missing he
a
der
to legacy api
commit
|
commitdiff
|
tree
2019-09-22
Ch
r
istoph Junghans
w
o
rkaround for rhe
l
b
ug #1749463, cmake b
u
g #183
4
9
commit
|
commitdiff
|
tree
2019-09-13
Christ
o
ph J
u
nghans
cmake
:
a
d
d
option to
i
nstall legacy he
a
der
s
commit
|
commitdiff
|
tree
2019-01-22
Christoph Junghans
gmxManageLmfit
.
cmake: enforce usage of 7
.
0
commit
|
commitdiff
|
tree
2019-01-04
Ch
r
i
stop
h
Junghans
gmxManageLmfit
.
c
m
ake: enforce usag
e
of 7
.
0
commit
|
commitdiff
|
tree
2017-09-05
Christoph Junghans
Supported quiet tra
j
ectory-
h
andl
i
ng I/O
commit
|
commitdiff
|
tree
2016-11-10
C
h
r
istoph J
u
nghans
cm
a
ke: fix
b
uild
w
ith
G
MX_EXTERNAL_TNG=ON
commit
|
commitdiff
|
tree
2015-12-12
Christoph Jungha
n
s
A
d
Re
s
S: lost perfo
r
manc
e
tweak
commit
|
commitdiff
|
tree
2014-11-26
Ch
r
is
t
oph Junghans
Merge relea
s
e
-
5
-
0
into master
commit
|
commitdiff
|
tree
2014-11-21
Chri
s
toph Ju
n
ghan
s
A
dde
d
.
tr
a
v
i
s
.
yml
commit
|
commitdiff
|
tree
2014-09-04
Ch
r
istoph
J
unghans
c
make: missi
n
g quot
e
commit
|
commitdiff
|
tree
2014-03-11
Chris
t
oph Junghans
In
s
tall enums
.
h
commit
|
commitdiff
|
tree
2014-03-01
C
h
ri
s
toph Ju
n
ghans
sw
i
tch l
d
_
s
eed from i
n
t
to gmx_int64_t
commit
|
commitdiff
|
tree
2014-02-20
Christ
o
ph Junghans
ad
d
e
d
g
m
x_is_{single,dou
b
l
e
}_precision
commit
|
commitdiff
|
tree
2014-02-03
Christoph Junghans
cmake
e
ats slashes
commit
|
commitdiff
|
tree
2014-01-28
Chris
t
oph Junghans
cmake: added FFTW_URL to allow
easy
offline build
commit
|
commitdiff
|
tree
2013-12-29
C
hristoph Junghans
cmake
:
ma
k
e GMX_BUILD_OWN_FFTW w
o
rk wit
h
out fortran
.
.
.
commit
|
commitdiff
|
tree
2013-12-20
Christ
o
ph
J
u
nghans
re-add Carsten &
m
e
to the copyrite
commit
|
commitdiff
|
tree
2013-10-03
Christoph
J
ungha
n
s
Fix
p
aralle
l
bu
i
ld for GMX_BU
I
L
D
_OWN_FFTW
commit
|
commitdiff
|
tree
2013-09-26
Christoph Junghans
Drop md5sum
che
c
k
f
or GMX_BUILD_OWN_
F
FTW
commit
|
commitdiff
|
tree
2013-07-30
Christoph Junghans
cmake: Improve
some error messages
commit
|
commitdiff
|
tree
2013-07-06
Christoph Ju
n
ghans
mo
r
e pkg-config fi
x
e
s
commit
|
commitdiff
|
tree
2013-07-04
Christoph J
u
nghans
Fixed some inco
n
sistencies in pkg-config fi
l
es
commit
|
commitdiff
|
tree
2013-05-15
Chr
i
stoph Jung
h
ans
Merge "fi
x
ed inc
o
rrect scaling
o
f co
s
-accele
r
ati
o
n
.
.
.
commit
|
commitdiff
|
tree
2013-05-10
Christoph Ju
n
ghans
improve build wi
t
h Op
e
nMM, still
no
t
100% f
i
xed
commit
|
commitdiff
|
tree
2013-04-29
Christoph Jungh
a
ns
Merge
"
F
i
x
another bug in selecti
o
n subexpression handling
.
"
commit
|
commitdiff
|
tree
2013-04-29
Christ
o
p
h
J
ungha
n
s
Merge "Fix
bu
g
in selection subexpression h
a
ndling
.
"
commit
|
commitdiff
|
tree
2013-04-26
C
hristo
p
h J
u
nghans
M
e
rge "v-r
e
scal
e
wo
r
ks wit
h
ta
u
-t >= 0"
i
nto release-
4
-6
commit
|
commitdiff
|
tree
2013-04-16
C
hristoph Jungha
n
s
Use
git snaps
h
ots of the tests
if are on git
commit
|
commitdiff
|
tree
2013-03-29
Chr
i
stoph Junghans
M
erge "Added install
gu
i
de
s
ect
i
on for BLA
S
/L
A
P
A
CK
.
.
.
commit
|
commitdiff
|
tree
2013-03-19
Christo
p
h
Jungha
n
s
Mer
g
e "Essential
d
ynamic
s
:
f
ixe
d
legend in ED
.
xvg
.
.
.
commit
|
commitdiff
|
tree
2013-03-02
Chris
t
oph Jungh
a
ns
Merge
"
Unc
r
ustified code chan
g
e
s
sinc
e
4
.
6" into release-4-
6
commit
|
commitdiff
|
tree
2013-02-26
Christoph Junghans
M
e
rge
"
Merge re
l
ease-4-6 int
o
master"
commit
|
commitdiff
|
tree
2013-02-20
Christoph Jun
g
hans
Bump
shared object version to 8
commit
|
commitdiff
|
tree
2013-02-12
Christoph Junghans
Updated F
i
ndGSL
.
cmak
e
to ve
r
sion written b
y
m
e
.
commit
|
commitdiff
|
tree
2013-02-05
Christoph J
u
ng
h
ans
Merge "Doc
u
mented what GMX
_
CPU_ACCELERATI
O
N re
a
l
l
y
.
.
.
commit
|
commitdiff
|
tree
2013-02-05
Christoph Junghans
improve setup o
f
multiple t
f
ta
b
les
commit
|
commitdiff
|
tree
2013-02-02
C
h
ristoph J
u
nghans
Fi
x
ed
f
lop counting f
o
r
g
ener
i
c
c
g/
a
dress kernels
commit
|
commitdiff
|
tree
2013-02-02
Christoph Junghans
cmake: fi
x
ed typo in
te
m
pl
a
te CMakeLists
.
tx
t
commit
|
commitdiff
|
tree
2013-01-25
Chri
s
t
o
ph Jun
g
hans
f
i
xed
c
opyright
o
f
ad
r
e
s
s ker
n
el
commit
|
commitdiff
|
tree
2013-01-25
Christoph Junghans
Merge
"
Moved a
f
e
w comments back into position" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-21
C
hr
i
stoph Jun
g
hans
Merge "Set
v
ersion info for 4
.
6
.
x
r
ele
a
s
e
ser
i
es
"
into
.
.
.
commit
|
commitdiff
|
tree
2013-01-19
Christoph Junghans
Re-licen
c
ed FindG
R
OMACS
.
cmake
(was writte
n
by m
e
)
commit
|
commitdiff
|
tree
2013-01-17
Christoph
Jungha
n
s
Mer
g
e "Added note ab
o
ut make_edi an
d
flooding in ED
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Christoph
J
unghans
Merge "use th
e
co
m
piler ver
s
ion pr
o
vided by CMa
k
e
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Christoph
J
unghans
Merge "note th
e
re
a
son for auto-d
i
sabling GPU suppor
t
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Christop
h
Jungha
n
s
clean
up fortran
n
ame mangli
n
g
commit
|
commitdiff
|
tree
2013-01-16
Ch
r
i
s
toph Ju
n
g
hans
Remove debug
statm
e
nt
commit
|
commitdiff
|
tree
2013-01-15
C
h
ri
s
toph Junghans
M
e
rge "A
d
ded f
a
tal error for constrain
t
s + L-BFGS minimi
z
e
r
.
.
.
commit
|
commitdiff
|
tree
2013-01-15
Christoph
Junghans
M
erge "dis
a
ble OpenMP wi
t
h al
l
OS X gcc 4
.
2-based compilers
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Christoph Junghans
Merge "Remove unuse
d
b
f
unc
.
h
.
" into rele
a
se-4-6
commit
|
commitdiff
|
tree
2013-01-13
Christop
h
Jun
g
hans
Merg
e
"C
l
arified some comments & warnings abou
t
t
h
read
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
C
h
ristoph Junghans
M
e
r
ge "
M
anage Bl
u
eGene/Q co
n
f
i
gura
t
i
on
"
into release-4-6
commit
|
commitdiff
|
tree
2013-01-13
Chr
i
s
t
oph Junghans
Merge "Re-organize BlueG
e
ne toolcha
i
n
files"
int
o
release-4-6
commit
|
commitdiff
|
tree
2013-01-13
Christoph
Ju
n
ghans
Merge "Cha
n
ged d
e
faults for b
u
i
l
ding shared libraries
.
.
.
commit
|
commitdiff
|
tree
2013-01-12
Christo
p
h Junghan
s
Merge "Ad
d
ed missing exp
o
rt" into
r
elea
s
e-4-6
commit
|
commitdiff
|
tree
2013-01-11
Christoph J
u
ngh
a
n
s
M
e
rge
"
c
onsole
and log out
p
ut improvements" into rel
e
ase-4
-
6
commit
|
commitdiff
|
tree
2013-01-11
Christoph Jung
h
ans
Merge "Fi
x
CUDA be
i
ng quiet
a
nd mark all CUDA_* as
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Christoph Jungh
a
ns
Merge
"
Remove incorre
c
t
as
s
e
r
t added
b
y
05f9a740"
into
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Christop
h
Junghans
cmake:
remov
e
double-negative
q
u
o
t
es
l
ogic
commit
|
commitdiff
|
tree
2013-01-07
Christoph Junghan
s
Merge "Ma
k
e gmx_
c
puid
.
h self-standi
n
g
.
"
i
nto releas
e
-
4
-6
commit
|
commitdiff
|
tree
2013-01-03
C
hris
t
oph J
u
nghans
add
a
n
option t
o
not build the
t
e
m
pl
a
te
commit
|
commitdiff
|
tree
2013-01-03
Christop
h
Junghans
Add missing
d
efines
t
o PKG_CF
L
A
G
S
commit
|
commitdiff
|
tree
2013-01-03
Chr
i
stoph Jungha
n
s
Merg
e
"Re
m
ove non-functional
P
o
werPC in
v
s
q
rt
.
" int
o
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
Chr
i
sto
p
h Jung
h
ans
cmake
:
a
dd option to install libmd as lib
g
mxmd
commit
|
commitdiff
|
tree
2012-12-22
C
hr
i
s
t
op
h
J
u
nghans
cmake
:
mar
k
FFTW_HAVE_{SIMD
,
AVX} as ad
v
anced
commit
|
commitdiff
|
tree
2012-12-21
C
hr
i
stoph Junghans
Merge "Rem
o
ve non-functional
compiler override f
o
r
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
C
h
ristoph Junghans
Merge "Fixed AVX2
5
6 double-precision kernels for gcc
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
Chr
i
stoph Junghans
cmake: added opt
i
o
n
t
o disable quotes
commit
|
commitdiff
|
tree
2012-12-18
Chr
i
stoph
J
u
n
ghans
Mer
g
e
"
F
ixes
r
e
dmine issue #
1
071" into r
e
lease-4-6
commit
|
commitdiff
|
tree
2012-12-17
Christo
p
h
J
un
g
h
a
ns
R
e
move
t
he re
s
t of t
h
e fortran/power6
a
cceleration
commit
|
commitdiff
|
tree
2012-12-13
C
h
r
i
st
o
ph Jungha
n
s
M
e
rge "Extended
g
enbox to
i
nsert m
o
lecules at gi
v
en
.
.
.
commit
|
commitdiff
|
tree
2012-12-13
Ch
r
is
t
o
p
h Junghans
Always build
t
emp
l
ate progra
m
commit
|
commitdiff
|
tree
2012-12-11
Christoph Junghans
M
erge
"
Fix compilation with
P
GI"
into re
l
ease-4-6
commit
|
commitdiff
|
tree
2012-12-10
Christoph Jung
h
ans
M
erge "force C++ l
i
nking of
the gpu_u
t
ils"
i
n
t
o
r
elease-4-6
commit
|
commitdiff
|
tree
2012-12-05
Christoph Jung
h
ans
fixed
o
b
s
ole
t
e gmx_fa
t
al in OpenMM build
commit
|
commitdiff
|
tree
2012-11-29
C
hri
s
toph Junghans
Merge "Print erro
r
if
n
o thre
a
d supp
o
rt is available
.
.
.
commit
|
commitdiff
|
tree
2012-11-28
Chr
i
s
t
oph Junghan
s
Merge
"Fix cpack src ignore r
u
le" into relea
s
e
-
4-
6
commit
|
commitdiff
|
tree
2012-11-28
C
h
r
istoph
J
u
nghans
A
d
d
option t
o
int
e
r
n
ally build FFTW
if selected
commit
|
commitdiff
|
tree
2012-11-22
Christoph Junghans
impr
o
v
e
F
indGRO
M
ACS
.
cmake
commit
|
commitdiff
|
tree
2012-11-20
C
hristoph
Jungha
n
s
Merge "Fix g_msd -
m
ol" into release-4-6
commit
|
commitdiff
|
tree
2012-11-20
Christoph
J
unghans
M
e
rge "
F
ixes b
u
g in g_hb
o
n
d
that makes
i
t
p
roduce fa
t
al
.
.
.
commit
|
commitdiff
|
tree
2012-11-16
Christoph Jun
g
ha
n
s
Remove rest of t
h
e xm
l
support
commit
|
commitdiff
|
tree
2012-11-15
Christ
o
ph Junghans
Merge
"T
e
st that compiling and linking
of
A
VX works
.
.
.
commit
|
commitdiff
|
tree
2012-11-12
Chri
s
t
oph J
u
nghans
Merge "Option to
create symlink
s
to g_ana
.
"
commit
|
commitdiff
|
tree
2012-11-12
Christoph Jun
g
h
a
ns
Merge
"
Always use relative install p
a
ths
.
"
commit
|
commitdiff
|
tree
2012-11-08
Chris
t
oph Jungha
n
s
Merge
"
auto-set nv
c
c ho
s
t compiler with
F
i
n
dMP
I
detection
.
.
.
commit
|
commitdiff
|
tree
2012-11-08
Christoph Junghans
Merge "Reloc
a
t
e
d l
o
gic of simple-vs-GPU Ewald table
.
.
.
commit
|
commitdiff
|
tree
2012-11-07
C
hr
i
stop
h
J
ung
h
an
s
Obey D
S
O
stand
a
rd
commit
|
commitdiff
|
tree
2012-11-03
C
h
ristoph Junghans
Rewor
k
ed version of cmake
F
FTW detection
commit
|
commitdiff
|
tree
2012-11-01
Christoph
Junghans
Actually disable GPU
w
hen compili
n
g in dou
b
le
commit
|
commitdiff
|
tree
2012-10-27
C
hri
s
toph Jungh
a
ns
Mer
g
e
"F
i
x
large file support"
into
r
elease
-
4-5-patches
commit
|
commitdiff
|
tree
next