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grompp: fix the -ref <file> option
2020-01-15
Christop
h
Junghans
cmake:
i
n
stall pbc
.
h
for GMX_INSTALL_LE
G
ACY_API
commit
|
commitdiff
|
tree
2020-01-13
Christoph Junghans
gmx
M
anageMPI
.
cmake: c
o
n
v
ert MPI FLAGS to lists
commit
|
commitdiff
|
tree
2019-12-24
Christoph Junghans
c
m
ake: fix missing hea
d
er for
l
ega
c
y
api
commit
|
commitdiff
|
tree
2019-10-01
Chri
s
toph
Jun
g
h
a
ns
cmake:
a
d
d
missing header to legacy api
commit
|
commitdiff
|
tree
2019-09-22
C
h
r
istoph Junghans
workaro
u
nd
fo
r
rh
e
l
bug #1749463, cmake b
u
g #1
8
349
commit
|
commitdiff
|
tree
2019-09-13
Christoph Ju
n
ghans
cma
k
e
:
add
option
t
o
install lega
c
y headers
commit
|
commitdiff
|
tree
2019-01-22
Christoph Jung
h
a
n
s
gmxMana
g
eLmfit
.
cmake: enf
o
rce
u
sage of 7
.
0
commit
|
commitdiff
|
tree
2019-01-04
Christoph Jungh
a
ns
gmxManag
e
Lmfi
t
.
cmak
e
: enforce usage of 7
.
0
commit
|
commitdiff
|
tree
2017-09-05
C
hristop
h
Junghans
Supported quiet tra
j
ector
y
-handl
i
ng I/O
commit
|
commitdiff
|
tree
2016-11-10
C
h
ristoph Jungh
a
ns
c
make: fi
x
bui
l
d wi
t
h GMX_E
X
T
ERNAL_TNG=ON
commit
|
commitdiff
|
tree
2015-12-12
Christoph Junghans
AdResS: lost p
e
rfor
m
a
n
ce tweak
commit
|
commitdiff
|
tree
2014-11-26
Christ
o
ph Jungh
a
n
s
Merge release-5-0
into m
a
ster
commit
|
commitdiff
|
tree
2014-11-21
C
hristoph Junghans
Added
.
travis
.
yml
commit
|
commitdiff
|
tree
2014-09-04
Chr
i
s
t
o
ph Junghans
cma
k
e
:
miss
i
ng quote
commit
|
commitdiff
|
tree
2014-03-11
Christo
p
h Jungh
a
ns
Install enums
.
h
commit
|
commitdiff
|
tree
2014-03-01
Christoph Junghan
s
switch l
d
_seed from int t
o
gmx_int
6
4_
t
commit
|
commitdiff
|
tree
2014-02-20
C
h
ristop
h
Jungha
n
s
added gmx_is_{s
i
ngle,double}_precision
commit
|
commitdiff
|
tree
2014-02-03
Christoph
J
unghans
cmake eats slashes
commit
|
commitdiff
|
tree
2014-01-28
C
hr
i
stoph J
u
nghans
cma
k
e
: added FFTW_URL to al
l
ow easy off
l
i
ne
build
commit
|
commitdiff
|
tree
2013-12-29
Christoph J
u
ngh
a
ns
c
m
ake: make
G
MX
_
BUILD_
O
WN_FFT
W
work wi
t
hout fortran
.
.
.
commit
|
commitdiff
|
tree
2013-12-20
Christoph Junghans
re-ad
d
Carsten & me to the copyrite
commit
|
commitdiff
|
tree
2013-10-03
Christoph Jungha
n
s
Fix parallel build for GMX_
B
UILD_OWN_FFTW
commit
|
commitdiff
|
tree
2013-09-26
Ch
r
ist
o
ph Junghans
D
rop md5su
m
check f
o
r GM
X
_B
U
ILD_OW
N
_
F
FTW
commit
|
commitdiff
|
tree
2013-07-30
Christoph
Junghans
cmake: Improv
e
s
o
m
e er
r
or messages
commit
|
commitdiff
|
tree
2013-07-06
Christo
p
h Junghans
more pkg-config fixes
commit
|
commitdiff
|
tree
2013-07-04
Chri
s
toph Jungh
a
ns
F
i
xed some inconsist
e
ncies in pkg
-
config files
commit
|
commitdiff
|
tree
2013-05-15
Chri
s
t
o
ph Jun
g
hans
Merge
"fixed
i
ncorrect scaling of cos-acceleration
.
.
.
commit
|
commitdiff
|
tree
2013-05-10
Christoph Junghans
i
m
prove bui
l
d w
i
th
O
penMM, still not 100
%
fixed
commit
|
commitdiff
|
tree
2013-04-29
C
hristoph J
u
nghans
M
e
r
ge "Fi
x
another
b
u
g
i
n
selec
t
ion s
u
bexpress
i
on handling
.
"
commit
|
commitdiff
|
tree
2013-04-29
Christop
h
Junghans
Merge "Fix bug in selection subexpression h
a
n
d
l
i
ng
.
"
commit
|
commitdiff
|
tree
2013-04-26
Chris
t
oph Junghans
M
erge "v-res
c
ale works with tau-
t
>
= 0
"
in
t
o release-4-6
commit
|
commitdiff
|
tree
2013-04-16
Christoph Junghans
Use git
sn
a
pshots of the test
s
if
are on git
commit
|
commitdiff
|
tree
2013-03-29
C
hri
s
toph Jungh
a
ns
M
erge "Added in
s
t
a
l
l guide section for B
L
AS/LAPAC
K
.
.
.
commit
|
commitdiff
|
tree
2013-03-19
Christoph
J
u
nghans
Merge "Essenti
a
l dynam
i
cs
:
fixed l
e
gend in ED
.
xvg
.
.
.
commit
|
commitdiff
|
tree
2013-03-02
C
h
ristoph Junghans
Merge "
U
ncrusti
f
ie
d
code
changes
since
4
.
6
"
i
n
to release-4-6
commit
|
commitdiff
|
tree
2013-02-26
Christoph Junghans
Mer
g
e "Merge re
l
e
a
s
e
-4-6 into master
"
commit
|
commitdiff
|
tree
2013-02-20
Christop
h
J
u
ngha
n
s
Bump shared object versi
o
n to 8
commit
|
commitdiff
|
tree
2013-02-12
C
h
ristoph Jungh
a
ns
U
p
dated FindG
S
L
.
cmake to v
e
rsion written
b
y me
.
commit
|
commitdiff
|
tree
2013-02-05
Christoph Junghans
Merge "Do
c
ument
e
d
w
h
at G
M
X_CPU
_
ACCE
L
ERATION re
a
lly
.
.
.
commit
|
commitdiff
|
tree
2013-02-05
Christoph Junghans
improv
e
s
e
tup of multiple
t
f tab
l
es
commit
|
commitdiff
|
tree
2013-02-02
Ch
r
i
stoph Junghans
F
i
xed flop
c
ou
n
ting for g
e
neric cg/adress kernels
commit
|
commitdiff
|
tree
2013-02-02
Chris
t
oph Junghans
cma
k
e: fi
x
e
d typo in template CMa
k
eLists
.
txt
commit
|
commitdiff
|
tree
2013-01-25
Christoph Junghans
fixed copyrig
h
t of adress kern
e
l
commit
|
commitdiff
|
tree
2013-01-25
Ch
r
i
s
t
oph Junghans
Merge
"Mo
v
e
d
a few comments
back into position" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-21
Ch
r
istoph Ju
n
ghans
Merge "Set version in
f
o f
o
r 4
.
6
.
x r
e
l
e
ase s
e
ries"
i
n
t
o
.
.
.
commit
|
commitdiff
|
tree
2013-01-19
Christoph
Junghans
Re-lic
e
nced Fin
d
GROMACS
.
cmake (was written by me)
commit
|
commitdiff
|
tree
2013-01-17
Chris
t
oph
J
ung
h
a
n
s
Merge "Added note ab
o
ut make_edi
a
nd
flooding in ED
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Ch
r
ist
o
ph Junghans
Merge "use the
compiler version provided by C
M
ak
e
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Christoph Junghans
Merge
"
note the r
e
ason fo
r
auto-dis
a
bl
i
ng GPU support
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Ch
r
ist
o
ph J
u
ngha
n
s
clean up fortr
a
n
n
ame
m
a
n
gling
commit
|
commitdiff
|
tree
2013-01-16
Chris
t
oph Jun
g
h
a
ns
R
e
move
d
ebug
s
tatment
commit
|
commitdiff
|
tree
2013-01-15
Christoph Jun
g
h
a
ns
Merge "Added
f
atal err
o
r f
o
r
constra
i
nts + L-BF
G
S minimize
r
.
.
.
commit
|
commitdiff
|
tree
2013-01-15
Christ
o
ph Ju
n
ghans
M
erge "disa
b
le Open
M
P with al
l
OS X gcc
4
.
2-b
a
sed compiler
s
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Chri
s
toph
Junghans
Merge "Rem
o
ve unused
bfunc
.
h
.
"
i
n
to rele
a
se-4-6
commit
|
commitdiff
|
tree
2013-01-13
Christop
h
Jungha
n
s
M
erge "Clarified som
e
commen
t
s & warnings about thread
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Christoph Junghans
Merge "Manage
B
lueGene/
Q
c
o
nfiguration" i
n
to release-4-6
commit
|
commitdiff
|
tree
2013-01-13
Christoph Junghan
s
Merge
"Re-
o
rganize BlueGene toolc
h
ain
f
i
les" into re
l
ease
-
4
-
6
commit
|
commitdiff
|
tree
2013-01-13
Christoph Jun
g
han
s
Merge "Changed defaults for buil
d
ing share
d
l
ibra
r
ies
.
.
.
commit
|
commitdiff
|
tree
2013-01-12
Christoph Junghans
Me
r
ge "Added missing expor
t
" into release-4-6
commit
|
commitdiff
|
tree
2013-01-11
Christ
o
ph Junghan
s
Merge "console an
d
log out
p
ut improveme
n
ts" into rel
e
ase-4-6
commit
|
commitdiff
|
tree
2013-01-11
Christoph Junghans
Merge
"Fix CUDA b
e
ing qu
i
et and mark all CUDA_* as
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Christoph
J
un
g
hans
Merge "Remove incorre
c
t a
s
sert adde
d
by 05f9a740"
into
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
C
h
ri
s
toph Junghans
c
make
:
remove doubl
e
-negative quotes lo
g
ic
commit
|
commitdiff
|
tree
2013-01-07
C
hristoph
J
unghans
M
er
g
e "Make gmx
_
cpuid
.
h self-stand
i
ng
.
" int
o
release-4
-
6
commit
|
commitdiff
|
tree
2013-01-03
Chri
s
toph Junghans
a
d
d
an
o
pti
o
n to not bui
l
d
the templ
a
t
e
commit
|
commitdiff
|
tree
2013-01-03
Christoph
Junghans
Add missi
n
g
d
efines to PKG_C
F
LAGS
commit
|
commitdiff
|
tree
2013-01-03
Chr
i
s
t
oph Junghans
Merge
"
Remove non-func
t
io
n
al Powe
r
PC in
v
s
qrt
.
" into
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
C
h
r
i
stoph
J
unghans
c
m
ake: add op
t
ion to ins
t
all lib
m
d
as libgmx
m
d
commit
|
commitdiff
|
tree
2012-12-22
C
hristoph
J
unghans
cmake: mark
FFTW_HAVE_
{
SIMD,AVX} as advanced
commit
|
commitdiff
|
tree
2012-12-21
Christoph Junghans
Merge "
R
e
m
ove non
-
func
t
ional compiler over
r
ide f
o
r
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
Ch
r
istoph Jun
g
ha
n
s
Me
r
ge "F
i
x
e
d AVX256 double-prec
i
sion kernels for gcc
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
Chr
i
stoph Junghans
cma
k
e
: added option to d
i
s
ab
l
e quotes
commit
|
commitdiff
|
tree
2012-12-18
Ch
r
istoph Jung
h
an
s
Merge "Fixes redm
i
ne i
s
sue
#
1071"
i
nt
o
rele
a
se-
4
-6
commit
|
commitdiff
|
tree
2012-12-17
Chr
i
stoph Junghans
R
e
m
ove the
rest of the fort
r
a
n
/power6
a
ccel
e
ration
commit
|
commitdiff
|
tree
2012-12-13
C
h
ristoph
J
ung
h
a
n
s
Merge "
E
xtended genbox to insert molecu
l
es at given
.
.
.
commit
|
commitdiff
|
tree
2012-12-13
C
h
r
istoph Junghans
Always
b
ui
l
d
te
m
pla
t
e progr
a
m
commit
|
commitdiff
|
tree
2012-12-11
Christo
p
h Junghans
M
e
r
g
e "
F
ix compilation
w
ith PGI
"
into release
-
4-6
commit
|
commitdiff
|
tree
2012-12-10
Chr
i
s
t
oph Jung
h
a
ns
Merge "force C++ linking
of the gpu_utils" into releas
e
-4-6
commit
|
commitdiff
|
tree
2012-12-05
Chri
s
toph
J
u
nghans
fixed obso
l
ete gmx_fatal in O
p
e
nMM bu
i
ld
commit
|
commitdiff
|
tree
2012-11-29
C
hrist
o
ph Junghans
Merge "Print e
r
ror i
f
no thread support is ava
i
lable
.
.
.
commit
|
commitdiff
|
tree
2012-11-28
Christo
p
h
Junghans
Merge "Fix cpac
k
src ign
o
re rule" in
t
o release
-
4
-6
commit
|
commitdiff
|
tree
2012-11-28
Christoph Junghans
Add
o
p
tion to
internally build FFTW if s
e
le
c
ted
commit
|
commitdiff
|
tree
2012-11-22
Ch
r
istoph Junghans
i
mprove FindG
R
OMACS
.
cmake
commit
|
commitdiff
|
tree
2012-11-20
Ch
r
i
stoph
J
unghans
Merge "Fix g
_
msd -
m
o
l
" i
n
to
r
eleas
e
-4-6
commit
|
commitdiff
|
tree
2012-11-20
Christoph Junghans
Mer
g
e
"Fixes bug i
n
g_
h
bond that makes it prod
u
c
e
f
a
tal
.
.
.
commit
|
commitdiff
|
tree
2012-11-16
Christo
p
h
Jun
g
hans
Remove rest of the xml s
u
ppor
t
commit
|
commitdiff
|
tree
2012-11-15
Christoph Ju
n
ghans
Me
r
ge "Test t
h
at
c
ompiling an
d
li
n
k
i
ng of AVX works
.
.
.
commit
|
commitdiff
|
tree
2012-11-12
Christoph Jungh
a
ns
Merge "Option to create symlinks to
g
_an
a
.
"
commit
|
commitdiff
|
tree
2012-11-12
Christop
h
Junghans
Merge "Alwa
y
s u
s
e
relative insta
l
l
paths
.
"
commit
|
commitdiff
|
tree
2012-11-08
C
h
ristop
h
Junghans
Merge "auto-set nvcc ho
s
t
c
ompiler wit
h
F
i
ndMPI detection
.
.
.
commit
|
commitdiff
|
tree
2012-11-08
C
h
r
istoph Jungh
a
ns
M
e
rge "Relocated logic of simple-vs-GP
U
Ewald table
.
.
.
commit
|
commitdiff
|
tree
2012-11-07
Christoph
J
unghans
Obey DS
O
standard
commit
|
commitdiff
|
tree
2012-11-03
Christo
p
h Ju
n
ghans
R
eworked version of cmak
e
F
FTW
detecti
o
n
commit
|
commitdiff
|
tree
2012-11-01
Ch
r
istoph Jung
h
ans
Actually
di
s
able GPU
w
hen comp
i
lin
g
in
d
ouble
commit
|
commitdiff
|
tree
2012-10-27
Chri
s
t
oph
Ju
n
g
h
a
n
s
M
e
r
ge "F
i
x large file supp
o
rt" in
t
o release-4-5-patche
s
commit
|
commitdiff
|
tree
2012-10-26
Chr
i
st
o
ph Junghans
Merge "enable
G
M
X
_PREFER_
S
T
ATIC_LIBS CM
a
ke option on
.
.
.
commit
|
commitdiff
|
tree
2012-10-26
Christoph Junghans
Merge "fix
f
als
e
positive gcc 4
.
7 warni
n
g in li
b
xd
r
f
.
.
.
commit
|
commitdiff
|
tree
2012-10-10
C
h
ristoph Junghans
fi
x
ed
header for
3
r
d party apps
commit
|
commitdiff
|
tree
2012-10-02
Christ
o
ph
Junghans
Merge "Merge rele
a
s
e
-
4
-
6 into maste
r
"
commit
|
commitdiff
|
tree
2012-09-27
Christoph
J
unghans
Merg
e
"Fixed a
n
off-b
y
-one er
r
or in at
o
m c
o
un
t
i
ng
in
.
.
.
commit
|
commitdiff
|
tree
next