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Fix SHAKE dH/dlambda contributions
2019-01-22
Christo
p
h Jungha
n
s
gmxMa
n
ageLmfit
.
c
make: enforce us
a
ge of 7
.
0
commit
|
commitdiff
|
tree
2017-09-05
Christ
o
ph
J
unghans
Sup
p
o
rted quiet tr
a
ject
o
ry-
h
andling
I
/O
commit
|
commitdiff
|
tree
2016-11-10
Chri
s
t
o
ph Junghan
s
cmake
:
f
i
x b
u
i
l
d with GMX_EXTERNAL_TNG=ON
commit
|
commitdiff
|
tree
2015-12-12
Christoph Jungha
n
s
AdResS: lost perf
o
rman
c
e
t
weak
commit
|
commitdiff
|
tree
2014-11-26
Christop
h
Junghans
Me
r
ge re
l
eas
e
-5-0 into master
commit
|
commitdiff
|
tree
2014-11-21
Christoph Junghans
Add
e
d
.
t
ravis
.
yml
commit
|
commitdiff
|
tree
2014-09-04
C
h
ristoph Junghans
cm
a
ke: mi
s
s
ing quot
e
commit
|
commitdiff
|
tree
2014-03-11
Christoph Jun
g
hans
Install enums
.
h
commit
|
commitdiff
|
tree
2014-03-01
Chr
i
stoph Junghans
switch ld_seed from
i
nt to
gmx_int64_t
commit
|
commitdiff
|
tree
2014-02-20
Christoph Junghans
added gmx_is_{single,double}_precision
commit
|
commitdiff
|
tree
2014-02-03
Chr
i
stop
h
Jung
h
an
s
cm
a
ke eats slashe
s
commit
|
commitdiff
|
tree
2014-01-28
Christoph Ju
n
gh
a
ns
cmake: added FF
T
W_URL
t
o
allo
w
easy
o
ff
l
ine build
commit
|
commitdiff
|
tree
2013-12-29
Christ
o
ph Junghans
cm
a
ke: mak
e
GMX_B
U
ILD_OWN_FFTW work without fortran
.
.
.
commit
|
commitdiff
|
tree
2013-12-20
C
hris
t
o
ph Junghans
re-add
Carsten &
me
t
o
the co
p
yrite
commit
|
commitdiff
|
tree
2013-10-03
Christop
h
Junghans
F
ix parallel
build fo
r
GMX_
B
U
ILD_OWN_FFTW
commit
|
commitdiff
|
tree
2013-09-26
Christ
o
ph Junghans
Drop md5
s
u
m
c
heck fo
r
GMX_B
U
ILD_OWN_FFTW
commit
|
commitdiff
|
tree
2013-07-30
Christoph Junghans
cm
a
ke: Improve some error messages
commit
|
commitdiff
|
tree
2013-07-06
Chris
t
oph Junghans
more pkg-confi
g
f
i
x
es
commit
|
commitdiff
|
tree
2013-07-04
C
h
ri
s
toph Junghans
Fixed some
i
nconsis
t
encies
in pk
g
-
c
onfig
f
iles
commit
|
commitdiff
|
tree
2013-05-15
Ch
r
istoph Junghans
Merge "fixed incorr
e
ct scal
i
ng of cos-acceleration
.
.
.
commit
|
commitdiff
|
tree
2013-05-10
C
hristop
h
Junghans
improve build with OpenMM, sti
l
l not 100%
f
ixed
commit
|
commitdiff
|
tree
2013-04-29
Christoph Junghans
M
erge "Fix
a
nother
b
ug in sel
e
ction s
u
be
x
p
ression ha
n
d
ling
.
"
commit
|
commitdiff
|
tree
2013-04-29
Christoph Ju
n
g
h
a
n
s
M
erge "Fi
x
bug in selecti
o
n
subexp
r
ession handling
.
"
commit
|
commitdiff
|
tree
2013-04-26
Chri
s
toph
J
ung
h
an
s
Merge "v-rescale works
w
ith
t
au-t >= 0"
into
rele
a
se-4-6
commit
|
commitdiff
|
tree
2013-04-16
Chris
t
op
h
J
u
nghans
Use git snapsh
o
ts of the tests if a
r
e on git
commit
|
commitdiff
|
tree
2013-03-29
Christo
p
h Junghans
Me
r
ge
"
Added insta
l
l guide
s
ection for BLAS/LAPACK
.
.
.
commit
|
commitdiff
|
tree
2013-03-19
C
h
risto
p
h
Jung
h
ans
Merge "Essential
dynamics: fix
e
d legend in ED
.
xv
g
.
.
.
commit
|
commitdiff
|
tree
2013-03-02
Chri
s
toph Jun
g
han
s
Merge
"Uncrustified code
changes s
i
nce 4
.
6" into releas
e
-4
-
6
commit
|
commitdiff
|
tree
2013-02-26
Christoph J
u
nghans
M
e
rge
"Mer
g
e release-4-6 i
n
to
m
a
s
ter"
commit
|
commitdiff
|
tree
2013-02-20
Christoph
J
unghans
Bump shared ob
j
ect v
e
rsion to 8
commit
|
commitdiff
|
tree
2013-02-12
Christo
p
h Junghans
Up
d
a
t
ed Fi
n
dGSL
.
cmake to v
e
rsion writte
n
by me
.
commit
|
commitdiff
|
tree
2013-02-05
Christoph Jun
g
hans
Merge "Doc
u
mented w
h
at GMX_CPU_A
C
CELER
A
TION really
.
.
.
commit
|
commitdiff
|
tree
2013-02-05
C
h
r
ist
o
ph
Jung
h
an
s
improve
setup of multi
p
le
t
f
tables
commit
|
commitdiff
|
tree
2013-02-02
Chr
i
s
t
oph
J
unghans
Fixed flop c
o
unting for gen
e
ri
c
cg/adress kernels
commit
|
commitdiff
|
tree
2013-02-02
C
hristoph
J
u
nghan
s
cmake: fi
x
e
d typ
o
in
t
em
p
la
t
e CMake
L
i
s
t
s
.
txt
commit
|
commitdiff
|
tree
2013-01-25
C
h
ristop
h
Junghans
fixed
copyrigh
t
of adress k
e
rnel
commit
|
commitdiff
|
tree
2013-01-25
C
h
r
istoph Junghans
M
erg
e
"Mo
v
ed a
f
ew com
m
ents back in
t
o positio
n
" i
n
t
o
.
.
.
commit
|
commitdiff
|
tree
2013-01-21
C
h
ristop
h
Junghans
Merge "Set version
info for 4
.
6
.
x release serie
s
"
i
nt
o
.
.
.
commit
|
commitdiff
|
tree
2013-01-19
C
hristoph Jun
g
hans
Re
-
licenc
e
d
FindG
R
OMACS
.
cm
a
k
e (was writ
t
e
n
by
m
e)
commit
|
commitdiff
|
tree
2013-01-17
Christoph Jungha
n
s
M
e
rge "Added not
e
about make_edi
and floodi
n
g in ED
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Chr
i
s
toph Jungh
a
ns
Merge "use t
h
e com
p
iler
ve
r
sion p
r
ovide
d
by CMa
k
e
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Christop
h
Junghans
Me
r
ge "
n
ote t
h
e reaso
n
f
or
a
u
t
o-disabling
GPU
s
upport
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Christoph Jun
g
hans
clean up fort
r
an n
a
me mang
l
ing
commit
|
commitdiff
|
tree
2013-01-16
Chr
i
s
toph Jungha
n
s
R
e
mov
e
debug st
a
tment
commit
|
commitdiff
|
tree
2013-01-15
Christoph Jung
h
ans
Merge "Added fatal e
r
r
or for constrai
n
ts + L-BFGS minimiz
e
r
.
.
.
commit
|
commitdiff
|
tree
2013-01-15
Christoph Junghans
Merge "di
s
able OpenMP with all OS X
g
cc 4
.
2-based compilers
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Christoph Junghans
Me
r
ge "Remove
u
nused bfunc
.
h
.
" int
o
release-4-6
commit
|
commitdiff
|
tree
2013-01-13
Christop
h
Jungh
a
ns
Merge "
C
larified some comm
e
nt
s
& war
n
ings about thread
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Christoph Junghans
Merge
"
Manage BlueGe
n
e/Q configuration" in
t
o release-4-6
commit
|
commitdiff
|
tree
2013-01-13
C
h
r
isto
p
h Junghans
Merge "R
e
-organize Blue
G
ene toolch
a
in files"
into
release-4-6
commit
|
commitdiff
|
tree
2013-01-13
Christoph
J
u
n
g
hans
Merge "Changed
defaults for building share
d
libr
a
ries
.
.
.
commit
|
commitdiff
|
tree
2013-01-12
Chri
s
to
p
h Junghans
Merge "Added missing
export" in
t
o rele
a
s
e
-4-
6
commit
|
commitdiff
|
tree
2013-01-11
Christoph
J
unghans
Mer
g
e "cons
o
l
e and
l
og
output improvements
"
in
t
o relea
s
e-4-6
commit
|
commitdiff
|
tree
2013-01-11
Christo
p
h J
u
n
g
hans
Merge "Fix
C
UDA b
e
in
g
q
u
ie
t
a
n
d mark all CUDA_* as
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
C
h
ris
t
op
h
Ju
n
ghans
Mer
g
e "
R
emove incor
r
ect assert
added by 05f9a740
"
int
o
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Christoph
J
u
n
ghans
cmak
e
: remo
v
e
doubl
e
-
n
egative quotes logic
commit
|
commitdiff
|
tree
2013-01-07
Christo
p
h Junghans
Merge "Make gmx_cpuid
.
h
s
elf-
s
tandin
g
.
"
int
o
rel
e
as
e
-4-6
commit
|
commitdiff
|
tree
2013-01-03
Christoph Jung
h
an
s
a
d
d an op
t
io
n
t
o not build the template
commit
|
commitdiff
|
tree
2013-01-03
Christoph Jung
h
ans
Add
missing
d
efines to P
K
G
_CFLA
G
S
commit
|
commitdiff
|
tree
2013-01-03
Christoph Ju
n
g
ha
n
s
Mer
g
e "Remove non-functio
n
a
l
P
owerPC invsqrt
.
" into
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
Chris
t
o
p
h Junghans
cmake: add
o
p
t
ion to install
l
ibmd
a
s libgmxmd
commit
|
commitdiff
|
tree
2012-12-22
Christoph
Jungha
n
s
cmake: mar
k
FFTW_HAVE_{SIM
D
,
AVX} as advan
c
ed
commit
|
commitdiff
|
tree
2012-12-21
Ch
r
istoph Jungha
n
s
Merge "Remove
non-functional
c
omp
i
ler ove
r
ride for
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
C
hristoph Junghans
M
erge "Fixed AVX256 double-pre
c
ision kernels
f
o
r
gcc
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
C
hristoph Junghans
cmake: added
opti
o
n
t
o
disable quote
s
commit
|
commitdiff
|
tree
2012-12-18
Ch
r
istoph Ju
n
ghan
s
Mer
g
e "Fix
e
s
redmine
issue #1071" i
n
t
o re
l
ease-4-6
commit
|
commitdiff
|
tree
2012-12-17
C
hris
t
oph
Junghans
Remove the rest of the fortran/pow
e
r6
acceleration
commit
|
commitdiff
|
tree
2012-12-13
C
h
r
istoph J
u
n
g
han
s
Merge
"Extended genbox t
o
in
s
ert mole
c
ules at given
.
.
.
commit
|
commitdiff
|
tree
2012-12-13
Chris
t
oph Junghans
Alwa
y
s build template progr
a
m
commit
|
commitdiff
|
tree
2012-12-11
Ch
r
i
s
toph Junghans
Merge "Fi
x
c
o
m
p
ilati
o
n with PGI" int
o
release-4-
6
commit
|
commitdiff
|
tree
2012-12-10
Christoph Junghans
M
erge
"force C++ linki
n
g
of
t
h
e gpu_utils" i
n
to releas
e
-4-6
commit
|
commitdiff
|
tree
2012-12-05
Chri
s
toph
Junghans
f
i
x
e
d o
b
sol
e
te gm
x
_fatal in Op
e
n
M
M build
commit
|
commitdiff
|
tree
2012-11-29
Christo
p
h Jungh
a
ns
Merge "
P
r
i
nt error
if no thre
a
d
s
uppo
r
t is
available
.
.
.
commit
|
commitdiff
|
tree
2012-11-28
Ch
r
istoph
J
unghans
Merge
"Fix cpack src
i
gn
o
re rule
"
into
release-
4
-6
commit
|
commitdiff
|
tree
2012-11-28
Chri
s
t
oph Junghans
Add o
p
t
ion
t
o
internally
b
ui
l
d
FFTW if selec
t
ed
commit
|
commitdiff
|
tree
2012-11-22
Christo
p
h Jung
h
ans
imp
r
ove FindGR
O
MACS
.
c
m
a
ke
commit
|
commitdiff
|
tree
2012-11-20
Chr
i
st
o
ph Jun
g
h
a
ns
Merge "Fix g_msd -mol" i
n
t
o
release
-
4
-6
commit
|
commitdiff
|
tree
2012-11-20
Christ
o
ph
Junghans
Me
r
ge "Fixes bu
g
i
n g_h
b
on
d
that m
a
k
es i
t
produce fatal
.
.
.
commit
|
commitdiff
|
tree
2012-11-16
Chri
s
toph Junghans
Remove
rest of the xml support
commit
|
commitdiff
|
tree
2012-11-15
Christoph Junghans
M
e
r
ge "T
e
st that compiling and linking o
f
AV
X
w
o
rk
s
.
.
.
commit
|
commitdiff
|
tree
2012-11-12
Chr
i
stoph
J
u
nghans
Merge "
O
ption to create symlink
s
to
g
_an
a
.
"
commit
|
commitdiff
|
tree
2012-11-12
Christoph Junghans
Me
r
ge "Always use rela
t
ive install paths
.
"
commit
|
commitdiff
|
tree
2012-11-08
C
hristoph J
u
nghans
Merge "auto-set nvcc host
compiler wit
h
FindMPI detect
i
on
.
.
.
commit
|
commitdiff
|
tree
2012-11-08
Ch
r
i
s
toph Jun
g
hans
Merge "Rel
o
c
ated l
o
gic
o
f
simple
-
vs-G
P
U E
w
ald table
.
.
.
commit
|
commitdiff
|
tree
2012-11-07
Chris
t
oph Junghans
Obey DSO standard
commit
|
commitdiff
|
tree
2012-11-03
C
hristoph J
u
nghans
Rewo
r
ked version of cmake F
F
TW d
e
tec
t
ion
commit
|
commitdiff
|
tree
2012-11-01
Christoph Junghans
Act
u
ally disable GPU when compiling in doubl
e
commit
|
commitdiff
|
tree
2012-10-27
C
hri
s
t
oph Junghans
Merge "Fix lar
g
e
file
suppo
r
t" i
n
to
rel
e
ase-4-5-
p
atches
commit
|
commitdiff
|
tree
2012-10-26
Ch
r
istoph Jungha
n
s
M
erge
"
e
nable GMX_PRE
F
ER_STATIC_LIBS CMake op
t
ion on
.
.
.
commit
|
commitdiff
|
tree
2012-10-26
Ch
r
istoph Junghans
Mer
g
e "fi
x
fals
e
positive gcc 4
.
7
warni
n
g in li
b
xd
r
f
.
.
.
commit
|
commitdiff
|
tree
2012-10-10
Christoph
J
unghans
fixed heade
r
for 3rd party ap
p
s
commit
|
commitdiff
|
tree
2012-10-02
Christoph Junghans
M
e
r
g
e "Merge re
l
e
a
se-4-6 i
n
to
m
a
ster"
commit
|
commitdiff
|
tree
2012-09-27
Chris
t
oph Jungha
n
s
Merge "Fix
e
d
an off-by-one error in atom counting in
.
.
.
commit
|
commitdiff
|
tree
2012-09-25
Christoph Junghans
M
e
rge "Fix REMD use of gmx_large_int_
t
for #steps variabl
e
.
.
.
commit
|
commitdiff
|
tree
2012-09-14
Christ
o
ph Jun
g
hans
M
e
rge "f
i
xed recent bug with
g
rompp chec
k
for P-
R
P
.
.
.
commit
|
commitdiff
|
tree
2012-09-10
Christoph Junghans
u
p
dated references
commit
|
commitdiff
|
tree
2012-09-10
C
hristoph Junghan
s
Merge "All
o
w 'atomname' and '
a
tomtype' in selections
.
"
commit
|
commitdiff
|
tree
2012-09-07
Christoph
Junghans
M
erge "F
i
x VM
D
plugins
on Wi
n
dows"
i
n
t
o
release-
4
-6
commit
|
commitdiff
|
tree
2012-09-07
Christoph Junghans
Merg
e
"Che
c
k
t
hat gmx_detectc
p
u runs cor
r
ec
t
ly" into
.
.
.
commit
|
commitdiff
|
tree
2012-09-04
C
h
ristoph Junghans
Me
r
ge "Fixes too
many backup
f
il
e
s fo
r
*
.
nroff files
.
.
.
commit
|
commitdiff
|
tree
next