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GROMACS 2021 first beta release
2020-07-12
Chris
t
oph J
u
n
ghans
CMake: ad
d
OpenMP
d
e
tection to export
e
d target
commit
|
commitdiff
|
tree
2020-07-11
Christ
o
ph Junghans
cmake: exp
o
rt cxx stand
a
rd
commit
|
commitdiff
|
tree
2020-06-18
Christoph
J
unghan
s
cmake: expo
r
t gmx target
commit
|
commitdiff
|
tree
2020-04-10
Christoph Junghans
cm
a
ke
:
fix export
e
d target
commit
|
commitdiff
|
tree
2020-04-08
Christoph Ju
n
ghans
cmake: ad
d
su
p
port
o
f OSX in GMXRC
.
*
commit
|
commitdiff
|
tree
2020-03-07
Christoph
Jung
h
ans
cmake: us
e
libsuffix on gmxapi as w
e
ll
commit
|
commitdiff
|
tree
2020-01-15
Christoph
J
u
nghans
cmake:
install p
b
c
.
h for G
M
X_INSTALL_L
E
GACY_API
commit
|
commitdiff
|
tree
2020-01-13
Christoph Junghans
gmxManage
M
PI
.
cmake: convert
M
PI FLA
G
S
to lists
commit
|
commitdiff
|
tree
2019-12-24
C
hris
t
oph Junghans
cmake: fix miss
i
ng
header for legacy a
p
i
commit
|
commitdiff
|
tree
2019-10-01
Christoph Ju
n
ghans
cm
a
k
e: add
m
issing hea
d
er
t
o
l
egacy
a
pi
commit
|
commitdiff
|
tree
2019-09-22
Christoph Jung
h
ans
workaroun
d
for rhel bug #1
7
49463, cmake bug #183
4
9
commit
|
commitdiff
|
tree
2019-09-13
Christoph
Jungh
a
n
s
cmake: add o
p
ti
o
n to ins
t
all le
g
a
cy headers
commit
|
commitdiff
|
tree
2019-01-22
Christo
p
h Junghan
s
gmxManag
e
Lmfit
.
cmake: enforce
u
sage of 7
.
0
commit
|
commitdiff
|
tree
2019-01-04
Chr
i
stoph Jungh
a
ns
gmx
M
anage
L
m
f
i
t
.
cmake: e
n
f
o
rce
u
sage of 7
.
0
commit
|
commitdiff
|
tree
2017-09-05
Christoph Junghans
Supported quiet trajectory-handling I/O
commit
|
commitdiff
|
tree
2016-11-10
C
hr
i
stoph Ju
n
ghans
cmak
e
: fix build with GMX_EXTERNAL_TNG=ON
commit
|
commitdiff
|
tree
2015-12-12
Christoph Junghans
AdResS: los
t
performan
c
e twea
k
commit
|
commitdiff
|
tree
2014-11-26
Christoph Junghans
Merge
r
e
l
ease
-
5-0 in
t
o
m
ast
e
r
commit
|
commitdiff
|
tree
2014-11-21
Christoph
J
unghans
Added
.
t
r
a
vis
.
yml
commit
|
commitdiff
|
tree
2014-09-04
C
hr
i
stop
h
Junghans
c
make: missing quote
commit
|
commitdiff
|
tree
2014-03-11
Christoph
Jun
g
hans
I
nsta
l
l enu
m
s
.
h
commit
|
commitdiff
|
tree
2014-03-01
Christoph Junghans
s
w
itch l
d
_seed fro
m
i
nt to gmx_
i
nt64_t
commit
|
commitdiff
|
tree
2014-02-20
Chr
i
stoph Jun
g
hans
added gmx_is_{singl
e
,doubl
e
}_precision
commit
|
commitdiff
|
tree
2014-02-03
C
hr
i
s
t
oph Junghan
s
cma
k
e eats slashes
commit
|
commitdiff
|
tree
2014-01-28
Christoph
J
ung
h
ans
cmake: added FF
T
W_URL
to
a
l
l
ow
easy offline b
u
ild
commit
|
commitdiff
|
tree
2013-12-29
Christoph
J
u
n
g
h
ans
cmake: make GMX_BUILD
_
OWN_FFTW work without fort
r
an
.
.
.
commit
|
commitdiff
|
tree
2013-12-20
Christoph Junghans
re
-
add Carsten &
m
e to t
h
e copyr
i
te
commit
|
commitdiff
|
tree
2013-10-03
Christoph
J
u
n
ghans
Fix paralle
l
build for
GM
X
_
BUILD_
O
W
N_FFTW
commit
|
commitdiff
|
tree
2013-09-26
C
hristoph
Junghans
Drop md5sum check for GM
X
_BUILD
_
OWN_FFTW
commit
|
commitdiff
|
tree
2013-07-30
Christoph J
u
nghans
c
make: Improve
som
e
e
rr
o
r mes
s
age
s
commit
|
commitdiff
|
tree
2013-07-06
Christoph Junghans
mo
r
e p
k
g-config
f
ixes
commit
|
commitdiff
|
tree
2013-07-04
Christop
h
Junghans
F
i
x
e
d some in
c
onsistencie
s
in pkg-config
files
commit
|
commitdiff
|
tree
2013-05-15
Christoph Jungha
n
s
Merge "fixed incorrect sc
a
ling of c
o
s-acceleration
.
.
.
commit
|
commitdiff
|
tree
2013-05-10
Chr
i
s
toph Junghans
impro
v
e build with OpenMM, still not 1
0
0% fixed
commit
|
commitdiff
|
tree
2013-04-29
Christoph Jungha
n
s
M
e
rge "Fix another bug in selecti
o
n subexpres
s
ion handli
n
g
.
"
commit
|
commitdiff
|
tree
2013-04-29
Christoph Junghans
Merge "Fix bu
g
in select
i
on sube
x
p
ression handling
.
"
commit
|
commitdiff
|
tree
2013-04-26
Chris
t
o
ph
J
u
n
ghans
Me
r
ge "v-
r
escale works with
t
au-t >= 0" into rele
a
se-4-6
commit
|
commitdiff
|
tree
2013-04-16
Christop
h
Junghans
Use g
i
t snaps
h
ots of
t
he te
s
ts if
are o
n
git
commit
|
commitdiff
|
tree
2013-03-29
Chri
s
toph Jun
g
hans
M
erge "Added inst
a
ll gui
d
e section
f
or BL
A
S/LAPACK
.
.
.
commit
|
commitdiff
|
tree
2013-03-19
Christoph
J
u
n
ghans
Merge "Essent
i
al dynamic
s
: fix
e
d le
g
end in ED
.
xvg
.
.
.
commit
|
commitdiff
|
tree
2013-03-02
Chr
i
stoph Junghans
Me
r
ge "Uncrusti
f
ie
d
cod
e
c
h
ang
e
s s
i
n
c
e 4
.
6"
i
n
t
o r
e
l
ease-4-6
commit
|
commitdiff
|
tree
2013-02-26
Christoph Jung
h
a
ns
M
e
rge "Mer
g
e
r
ele
a
se-4
-
6 into master"
commit
|
commitdiff
|
tree
2013-02-20
Chri
s
toph Jun
g
hans
B
ump sha
r
ed object ver
s
ion to 8
commit
|
commitdiff
|
tree
2013-02-12
Chris
t
o
p
h
J
un
g
h
a
ns
Updated FindGSL
.
c
make to ver
s
ion
w
r
i
tt
e
n by me
.
commit
|
commitdiff
|
tree
2013-02-05
Christoph Junghans
Mer
g
e
"Documen
t
ed wha
t
GMX_CPU_ACCELERATION rea
l
ly
.
.
.
commit
|
commitdiff
|
tree
2013-02-05
C
hristoph Jungha
n
s
improve setup of multip
l
e tf tabl
e
s
commit
|
commitdiff
|
tree
2013-02-02
Christ
o
ph Ju
n
g
h
a
n
s
Fixe
d
flop counting
for gene
r
ic cg/ad
r
e
s
s kernels
commit
|
commitdiff
|
tree
2013-02-02
Christoph Ju
n
ghans
cmake
:
fixed typo i
n
template CMakeLists
.
txt
commit
|
commitdiff
|
tree
2013-01-25
C
hr
i
stoph Junghans
fixe
d
c
opyr
i
ght of adress kernel
commit
|
commitdiff
|
tree
2013-01-25
Chris
t
o
p
h Jungha
n
s
M
e
rge
"
Moved
a few commen
t
s
back into po
s
iti
o
n" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-21
C
h
ri
s
toph Jungh
a
n
s
M
er
g
e "Set
version info for 4
.
6
.
x release
seri
e
s
" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-19
Christoph Jung
h
a
ns
Re-licenced FindGROMA
C
S
.
c
make
(
was written by me)
commit
|
commitdiff
|
tree
2013-01-17
C
hristoph Jung
h
ans
M
erge "Adde
d
note about m
a
ke_edi and
f
looding
in ED
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Christoph Ju
n
g
h
ans
Merg
e
"
use
the compil
e
r version provided by
C
M
ake
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Chri
s
to
p
h Jungh
a
ns
Merge "note the
r
eason for auto-
d
isabling G
P
U
support
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Christoph Junghans
clean up fortran name mangling
commit
|
commitdiff
|
tree
2013-01-16
Christoph Junghans
Re
m
ov
e
debug stat
m
ent
commit
|
commitdiff
|
tree
2013-01-15
Christoph Junghans
Merge
"Added fatal error for con
s
traints + L
-
BFGS mi
n
imi
z
er
.
.
.
commit
|
commitdiff
|
tree
2013-01-15
Ch
r
istoph Jungha
n
s
Merge "
d
isabl
e
OpenMP
w
ith all OS X gcc 4
.
2-
b
ased co
m
pilers
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Chr
i
s
t
o
ph Jung
h
ans
Merge "Rem
o
v
e unused b
f
unc
.
h
.
"
i
nto
r
elease-4-6
commit
|
commitdiff
|
tree
2013-01-13
C
hristop
h
Junghans
M
erge "Clar
i
fied some comments & warning
s
ab
o
u
t
t
hread
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
C
h
r
i
s
to
p
h Ju
n
ghans
Mer
g
e "Manage Blue
G
en
e
/Q con
f
iguration" into
releas
e
-4
-
6
commit
|
commitdiff
|
tree
2013-01-13
Chri
s
toph Jun
g
hans
Merge
"
Re-organize BlueGene
t
oolchain files" into
re
l
ea
s
e-4
-
6
commit
|
commitdiff
|
tree
2013-01-13
Christoph Junghans
Merg
e
"C
h
anged defaul
t
s for bui
l
ding shared li
b
ra
r
ies
.
.
.
commit
|
commitdiff
|
tree
2013-01-12
C
hristoph Ju
n
gha
n
s
Merge "Add
e
d
missin
g
exp
o
rt" into
release-4-6
commit
|
commitdiff
|
tree
2013-01-11
Christoph Junghans
Merge
"
conso
l
e and log output imp
r
ovement
s
"
i
n
t
o
release
-
4-6
commit
|
commitdiff
|
tree
2013-01-11
Christoph Junghans
Merge "Fix CUDA
being
quiet and m
a
rk all CUDA
_
* as
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
C
h
ristop
h
Junghans
M
e
rge "Remove inco
r
rect assert added by 0
5
f9a740" in
t
o
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Christoph Junghans
cmake
:
remove doub
l
e-nega
t
ive qu
o
tes logic
commit
|
commitdiff
|
tree
2013-01-07
Christoph Junghans
M
e
rge "Make gmx_
c
puid
.
h
self-standing
.
" into rele
a
se-4-6
commit
|
commitdiff
|
tree
2013-01-03
Chri
s
t
oph Ju
n
g
hans
add an option to not build
the t
e
mplat
e
commit
|
commitdiff
|
tree
2013-01-03
Ch
r
isto
p
h
J
u
n
ghans
Add mi
s
sing defines to PKG_
C
FLAGS
commit
|
commitdiff
|
tree
2013-01-03
Chr
i
st
o
ph Junghans
Merg
e
"Remo
v
e non
-
functional Powe
r
PC invsqrt
.
" into
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
Christoph Junghans
c
m
a
k
e: add option to install libmd as libgmxm
d
commit
|
commitdiff
|
tree
2012-12-22
Chr
i
stoph Jung
h
a
n
s
cmake
:
mark
F
FTW_H
A
VE_{SIMD,AVX} as advanced
commit
|
commitdiff
|
tree
2012-12-21
Christoph Junghans
Merge "Remove non-fu
n
ctional compile
r
ove
r
ride for
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
Chr
i
stoph J
u
ngh
a
ns
Merg
e
"F
i
xed AV
X
256 doubl
e
-precision k
e
r
nels for gcc
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
Chris
t
o
p
h Jung
h
a
n
s
cmake: adde
d
o
p
tion to
d
isable quot
e
s
commit
|
commitdiff
|
tree
2012-12-18
Chris
t
o
p
h
Jung
h
an
s
Merge "Fixe
s
redmine issue #1071" into release-4-6
commit
|
commitdiff
|
tree
2012-12-17
Christoph
Ju
n
ghans
Rem
o
v
e
t
he rest of the for
t
ran/power6 accel
e
r
a
tion
commit
|
commitdiff
|
tree
2012-12-13
Christoph Junghan
s
Merge "Extended genbox to insert molecules at g
i
ven
.
.
.
commit
|
commitdiff
|
tree
2012-12-13
C
hristoph Ju
n
ghans
Alway
s
build template pr
o
gram
commit
|
commitdiff
|
tree
2012-12-11
Christoph Junghans
M
e
r
g
e "Fix compilation with PGI" int
o
release-
4
-6
commit
|
commitdiff
|
tree
2012-12-10
Christo
p
h
Ju
n
ghans
Merge "force C++
l
inking of th
e
g
p
u_utils" into releas
e
-4
-
6
commit
|
commitdiff
|
tree
2012-12-05
C
hristo
p
h
Junghans
fixed ob
s
olete gmx_fa
t
al in Ope
n
M
M
bu
i
ld
commit
|
commitdiff
|
tree
2012-11-29
Chr
i
stoph Junghans
Merg
e
"
Print error if no
t
hread
support i
s
available
.
.
.
commit
|
commitdiff
|
tree
2012-11-28
C
h
ristop
h
J
unghans
Merge
"Fix cpack src
i
gnore
r
ule" into
r
elease-4-6
commit
|
commitdiff
|
tree
2012-11-28
Christo
p
h Junghans
Add option to internally bui
l
d FFTW
i
f selected
commit
|
commitdiff
|
tree
2012-11-22
Christo
p
h Jun
g
ha
n
s
i
mprove
F
indGR
O
MACS
.
cmake
commit
|
commitdiff
|
tree
2012-11-20
C
hristoph Junghans
Merge "F
i
x g_msd -mol" into release-
4
-6
commit
|
commitdiff
|
tree
2012-11-20
Ch
r
ist
o
ph
J
u
nghans
Merge "Fixes
b
ug in
g_hbond that makes it pr
o
duce
f
atal
.
.
.
commit
|
commitdiff
|
tree
2012-11-16
Christoph Junghan
s
R
e
move rest of t
h
e
x
ml support
commit
|
commitdiff
|
tree
2012-11-15
Christoph
Junghan
s
Merge "Test that compiling an
d
linking o
f
AVX works
.
.
.
commit
|
commitdiff
|
tree
2012-11-12
Christoph Junghans
Me
r
ge "Option
t
o create sym
l
inks to g_ana
.
"
commit
|
commitdiff
|
tree
2012-11-12
Christo
p
h Junghans
Merge "Always use
r
elative
insta
l
l paths
.
"
commit
|
commitdiff
|
tree
2012-11-08
C
hri
s
toph Junghans
M
e
rge "auto-set nvcc ho
s
t
comp
i
ler wit
h
FindMPI detection
.
.
.
commit
|
commitdiff
|
tree
2012-11-08
C
h
r
i
s
toph Junghan
s
Merge
"
R
elo
c
ated lo
g
ic of si
m
ple
-
vs-GP
U
Ewal
d
table
.
.
.
commit
|
commitdiff
|
tree
2012-11-07
C
h
r
i
stoph J
u
n
ghans
Obe
y
D
SO standard
commit
|
commitdiff
|
tree
2012-11-03
Ch
r
istoph Junghans
Reworked version of cma
k
e FFTW detection
commit
|
commitdiff
|
tree
2012-11-01
Chr
i
sto
p
h Jun
g
h
ans
Actually disab
l
e
G
PU when compiling in double
commit
|
commitdiff
|
tree
next