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Supported quiet trajectory-handling I/O
2017-09-05
Christop
h
Junghans
Support
e
d qu
i
e
t tra
j
e
c
tory-handling I/O
commit
|
commitdiff
|
tree
2016-11-10
C
h
rist
o
ph Junghans
cmake: fix build w
i
th GMX_EXTERNAL_TNG
=
ON
commit
|
commitdiff
|
tree
2015-12-12
Christoph Jungh
a
ns
AdResS: lost p
e
rformance
t
w
eak
commit
|
commitdiff
|
tree
2014-11-26
Christoph Junghan
s
Me
r
g
e
release-5-0 i
n
t
o
master
commit
|
commitdiff
|
tree
2014-11-21
Christoph Jungh
a
ns
Added
.
tra
v
is
.
yml
commit
|
commitdiff
|
tree
2014-09-04
C
hristoph
J
unghans
cmake
:
m
i
ssi
n
g
quote
commit
|
commitdiff
|
tree
2014-03-11
Christoph Ju
n
ghans
Install enums
.
h
commit
|
commitdiff
|
tree
2014-03-01
Christoph Jungh
a
n
s
swi
t
ch ld_seed from
i
nt to gmx_int64_
t
commit
|
commitdiff
|
tree
2014-02-20
Christoph Junghans
added gmx_i
s
_{single
,
d
ouble
}
_prec
i
sion
commit
|
commitdiff
|
tree
2014-02-03
Chr
i
st
o
ph Junghans
cmake eats
s
las
h
es
commit
|
commitdiff
|
tree
2014-01-28
Christoph Jun
g
hans
cm
a
ke: added
F
FT
W
_
U
RL to al
l
o
w
easy offline build
commit
|
commitdiff
|
tree
2013-12-29
Christoph Junghan
s
cmake: make GMX_BUI
L
D
_OWN
_
F
FTW work withou
t
fortran
.
.
.
commit
|
commitdiff
|
tree
2013-12-20
Christoph Junghans
r
e
-add
C
a
r
st
e
n
&
me
t
o
t
he copyrite
commit
|
commitdiff
|
tree
2013-10-03
Ch
r
istoph Jungha
n
s
Fix paral
l
e
l build f
o
r GMX_BUILD_OWN_
F
F
TW
commit
|
commitdiff
|
tree
2013-09-26
Christoph Junghans
Drop md5sum check
f
o
r G
M
X_BUI
L
D_OWN_FFTW
commit
|
commitdiff
|
tree
2013-07-30
Chris
t
o
ph Junghans
cmake: Imp
r
ove some error messages
commit
|
commitdiff
|
tree
2013-07-06
C
h
ri
s
t
o
p
h Ju
n
ghans
more pkg-con
f
ig f
i
xes
commit
|
commitdiff
|
tree
2013-07-04
Christoph Junghans
Fix
e
d so
m
e incon
s
iste
n
cies in pkg-conf
i
g
f
i
les
commit
|
commitdiff
|
tree
2013-05-15
Christop
h
Jungha
n
s
Merge "f
i
x
e
d inco
r
rect scaling of cos-acceleration
.
.
.
commit
|
commitdiff
|
tree
2013-05-10
Christo
p
h Junghans
i
m
pro
v
e b
u
ild wi
t
h OpenMM, stil
l
no
t
100% fi
x
ed
commit
|
commitdiff
|
tree
2013-04-29
C
hristo
p
h Jungh
a
ns
Merge "
F
i
x
another bug in selecti
o
n subexpress
i
on
h
a
ndling
.
"
commit
|
commitdiff
|
tree
2013-04-29
Ch
r
istoph Junghans
Merge "Fix bug in selection subexpress
i
on handling
.
"
commit
|
commitdiff
|
tree
2013-04-26
Chr
i
stoph Jungh
a
n
s
Merge
"v-
r
e
scale works w
i
th tau-t >
=
0" in
t
o release-4-6
commit
|
commitdiff
|
tree
2013-04-16
C
h
ristoph Junghan
s
Use
git snap
s
hots of the tests if are on git
commit
|
commitdiff
|
tree
2013-03-29
C
h
ristoph
Ju
n
ghans
Merge
"Added inst
a
ll guide section fo
r
B
L
AS/LA
P
ACK
.
.
.
commit
|
commitdiff
|
tree
2013-03-19
Christop
h
Jungha
n
s
Merg
e
"Esse
n
tial dy
n
amics: fixed
legend in ED
.
xvg
.
.
.
commit
|
commitdiff
|
tree
2013-03-02
Christoph Junghans
Mer
g
e
"Unc
r
ustif
i
e
d code chan
g
es since 4
.
6"
i
nto r
e
lease-4-6
commit
|
commitdiff
|
tree
2013-02-26
Christoph Jung
h
ans
Mer
g
e
"
Merge
r
elease-4-6 into mas
t
er
"
commit
|
commitdiff
|
tree
2013-02-20
Chris
t
oph J
u
nghans
Bum
p
shared o
b
ject
v
ersion
to 8
commit
|
commitdiff
|
tree
2013-02-12
Ch
r
i
s
toph Jungha
n
s
U
p
date
d
F
i
ndGSL
.
cma
k
e to version written
b
y me
.
commit
|
commitdiff
|
tree
2013-02-05
C
hristoph J
u
nghans
M
erge "Documented what GMX_CPU_A
C
CE
L
ERAT
I
O
N
really
.
.
.
commit
|
commitdiff
|
tree
2013-02-05
C
hristoph Jungh
a
ns
improve set
u
p of multiple tf
t
able
s
commit
|
commitdiff
|
tree
2013-02-02
Chr
i
s
t
oph Junghans
Fixed
flop counting for g
e
neric cg/adres
s
kernels
commit
|
commitdiff
|
tree
2013-02-02
Christoph Junghans
cmake
:
f
i
xed typo in template CMakeLists
.
txt
commit
|
commitdiff
|
tree
2013-01-25
Chris
t
oph J
u
nghans
fixed
c
opyrigh
t
of adress ker
n
el
commit
|
commitdiff
|
tree
2013-01-25
C
hristoph Junghans
Merge "M
o
ved
a fe
w
comments
back into p
o
s
i
tion"
in
t
o
.
.
.
commit
|
commitdiff
|
tree
2013-01-21
Christoph J
u
nghans
Merge "Set ver
s
ion info for 4
.
6
.
x release series" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-19
Christoph J
u
nghan
s
Re-
l
i
c
enced
Fi
n
dGROMAC
S
.
c
make (was wri
t
t
en b
y
me)
commit
|
commitdiff
|
tree
2013-01-17
C
h
r
istoph Junghans
Merge "Added note about m
a
ke_edi
and flood
i
ng in ED
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Christoph Jung
h
ans
Mer
g
e
"
use t
h
e comp
i
ler ver
s
ion provided
by
CM
a
ke
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Chris
t
oph Junghans
Merge "note t
h
e
reaso
n
for a
u
to-di
s
a
bling GPU suppor
t
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Chr
i
stoph Junghans
clean
u
p for
t
ran nam
e
mangl
i
n
g
commit
|
commitdiff
|
tree
2013-01-16
C
h
r
i
stoph Jungh
a
ns
Rem
o
v
e
debug s
t
a
tm
e
n
t
commit
|
commitdiff
|
tree
2013-01-15
Ch
r
istoph Jun
g
han
s
Merge "Added fatal
e
rror for constraints + L-BFGS m
i
n
i
mize
r
.
.
.
commit
|
commitdiff
|
tree
2013-01-15
Chr
i
stoph Ju
n
ghans
Merge "dis
a
ble O
p
enMP with all OS X
g
c
c
4
.
2
-
based com
p
ile
r
s
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Christoph Jungha
n
s
Me
r
ge
"Remove unused bf
u
nc
.
h
.
" into
r
eleas
e
-4-6
commit
|
commitdiff
|
tree
2013-01-13
Christoph Junghans
Me
r
g
e "C
l
ari
f
ied some c
o
mments &
w
arni
n
gs about thread
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Christoph
Junghan
s
Merge "Mana
g
e B
l
ueGene/Q c
o
nfigura
t
io
n
"
into release-4-6
commit
|
commitdiff
|
tree
2013-01-13
Christoph Jung
h
ans
Me
r
ge "Re-organize BlueGene
to
o
lchain files" into re
l
ease-4-6
commit
|
commitdiff
|
tree
2013-01-13
C
hristoph Junghans
Merge "Chang
e
d
d
e
fault
s
for building
shared l
i
brar
i
es
.
.
.
commit
|
commitdiff
|
tree
2013-01-12
Christoph Junghans
Merge "Added missing export" into rele
a
se-
4
-6
commit
|
commitdiff
|
tree
2013-01-11
Ch
r
istoph Junghans
Merge "conso
l
e
and log
o
utput improve
m
ents" into relea
s
e-4-
6
commit
|
commitdiff
|
tree
2013-01-11
C
h
rist
o
ph J
u
ngh
a
ns
M
erge "Fix CUD
A
b
eing
quiet and mar
k
all
CUDA_* as
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Chri
s
toph J
u
nghans
Mer
g
e "Remove incorrect a
s
sert added
b
y
0
5f9a740"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Christoph Junghans
c
m
ake: remove double-negative
q
uotes logic
commit
|
commitdiff
|
tree
2013-01-07
Christo
p
h Junghan
s
Merg
e
"
Make gmx
_
cpuid
.
h
self-standing
.
" into release-4-6
commit
|
commitdiff
|
tree
2013-01-03
Christoph Junghans
add an option to not bu
i
ld th
e
t
emplate
commit
|
commitdiff
|
tree
2013-01-03
Chr
i
st
o
ph Junghans
Add mi
s
sing def
i
nes t
o
PKG_C
F
LAGS
commit
|
commitdiff
|
tree
2013-01-03
C
h
ristoph
J
un
g
ha
n
s
Merge "Remove non
-
fun
c
tio
n
al Powe
r
PC
invsqrt
.
" into
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
Christoph Junghans
cm
a
ke:
a
d
d
opti
o
n to install libm
d
as libgmxmd
commit
|
commitdiff
|
tree
2012-12-22
Christoph Junghans
c
m
ake: mark FF
T
W_HAVE_
{
SIM
D
,AVX} as adva
n
ce
d
commit
|
commitdiff
|
tree
2012-12-21
Christ
o
p
h Jungh
a
ns
Merg
e
"Re
m
ove no
n
-func
t
i
onal co
m
p
i
ler ov
e
rr
i
de for
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
C
h
r
i
stoph Junghans
Merge "
F
ixed AVX256 double-precision
k
er
n
els for gcc
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
Chri
s
toph Jung
h
ans
c
m
ake: add
e
d option
t
o di
s
a
b
l
e quotes
commit
|
commitdiff
|
tree
2012-12-18
Christoph Junghans
Merge "
F
ixes redmine issue #1071" into re
l
ease-4-6
commit
|
commitdiff
|
tree
2012-12-17
Ch
r
istoph Junghans
Re
m
ove the rest of the fortran/powe
r
6 accelerati
o
n
commit
|
commitdiff
|
tree
2012-12-13
Christoph Jun
g
hans
Me
r
ge "Extended genbox to ins
e
r
t molecules at given
.
.
.
commit
|
commitdiff
|
tree
2012-12-13
Christop
h
Jungh
a
ns
Alwa
y
s build template prog
r
a
m
commit
|
commitdiff
|
tree
2012-12-11
Christ
o
ph Junghans
Merge "Fix
compil
a
tion wit
h
PGI" into release-4-6
commit
|
commitdiff
|
tree
2012-12-10
Chris
t
oph Junghans
M
e
rge "force
C
++ l
i
nking of
the gpu_utils" into
release-4-6
commit
|
commitdiff
|
tree
2012-12-05
Chri
s
toph Junghans
fixed ob
s
ole
t
e gmx_fatal
i
n OpenMM build
commit
|
commitdiff
|
tree
2012-11-29
Christoph Junghans
Merge "Print err
o
r
if no thr
e
ad su
p
port i
s
ava
i
lable
.
.
.
commit
|
commitdiff
|
tree
2012-11-28
Christoph Junghans
Merge "Fix cpack src igno
r
e rule" into
relea
s
e
-
4-6
commit
|
commitdiff
|
tree
2012-11-28
Christop
h
Jung
h
ans
Add option to interna
l
ly build FFTW i
f
selecte
d
commit
|
commitdiff
|
tree
2012-11-22
C
hristop
h
J
unghans
imp
r
ove Fi
n
dGROMACS
.
cmake
commit
|
commitdiff
|
tree
2012-11-20
Ch
r
istoph Jungha
n
s
Merge
"
Fix g_ms
d
-mol" into release-4-6
commit
|
commitdiff
|
tree
2012-11-20
Ch
r
ist
o
ph Junghans
Merge "Fixes b
u
g
i
n g_hbon
d
th
a
t makes it pro
d
uce fatal
.
.
.
commit
|
commitdiff
|
tree
2012-11-16
Christ
o
ph J
u
nghans
Remove rest of the xml su
p
p
ort
commit
|
commitdiff
|
tree
2012-11-15
Christ
o
ph
Junghans
Merge "T
e
st that comp
i
li
n
g and linki
n
g
o
f AVX wor
k
s
.
.
.
commit
|
commitdiff
|
tree
2012-11-12
Ch
r
i
stoph Junghans
Me
r
g
e
"Option
to create symlink
s
to g_ana
.
"
commit
|
commitdiff
|
tree
2012-11-12
Christoph Jungh
a
ns
Merg
e
"A
l
ways u
s
e relative install pat
h
s
.
"
commit
|
commitdiff
|
tree
2012-11-08
Christoph
J
unghans
Merge "auto-set n
v
cc
h
ost co
m
piler wit
h
F
i
ndMPI dete
c
tion
.
.
.
commit
|
commitdiff
|
tree
2012-11-08
Chr
i
stoph Jung
h
ans
Merge "Reloca
t
ed logic of simple-vs-GPU Ewald table
.
.
.
commit
|
commitdiff
|
tree
2012-11-07
Christ
o
ph Jun
g
hans
Obe
y
DSO standard
commit
|
commitdiff
|
tree
2012-11-03
Christoph Jungha
n
s
Reworked version of
c
make
F
F
TW
d
etection
commit
|
commitdiff
|
tree
2012-11-01
Ch
r
istoph Junghans
Actuall
y
disable GP
U
when co
m
p
il
i
ng
i
n double
commit
|
commitdiff
|
tree
2012-10-27
Chri
s
top
h
Jungha
n
s
Merg
e
"Fix
large file
su
p
por
t
" into
r
el
e
ase
-
4-5-
p
atc
h
es
commit
|
commitdiff
|
tree
2012-10-26
Chr
i
stoph Junghans
Me
r
ge "enab
l
e GMX_PREFER_STATIC_LIBS CMake opt
i
on o
n
.
.
.
commit
|
commitdiff
|
tree
2012-10-26
Chr
i
stop
h
Junghans
Merg
e
"fix false po
s
itive gcc 4
.
7 warning in libxdrf
.
.
.
commit
|
commitdiff
|
tree
2012-10-10
Christoph Jungha
n
s
fix
e
d header fo
r
3rd part
y
apps
commit
|
commitdiff
|
tree
2012-10-02
Christop
h
J
unghans
M
e
rge "Merge
r
e
l
ease-4-6 into
m
aster
"
commit
|
commitdiff
|
tree
2012-09-27
Christoph
J
unghans
Merge "Fixed an
o
f
f-b
y
-one error in atom coun
t
ing in
.
.
.
commit
|
commitdiff
|
tree
2012-09-25
Christoph Jung
h
ans
Merge "F
i
x REMD use
o
f
gmx_large_int_t for #steps variable
.
.
.
commit
|
commitdiff
|
tree
2012-09-14
Christ
o
ph Junghans
M
er
g
e
"fixed rec
e
nt b
u
g wi
t
h grompp c
h
eck f
o
r
P-R P
.
.
.
commit
|
commitdiff
|
tree
2012-09-10
Christop
h
Junghans
update
d
refer
e
nces
commit
|
commitdiff
|
tree
2012-09-10
C
h
ristoph Junghans
M
erge "All
o
w 'atomname'
a
n
d 'atomtyp
e
' in
s
e
lec
t
ions
.
"
commit
|
commitdiff
|
tree
2012-09-07
C
h
r
i
stoph Junghans
Merge "Fix V
M
D
plugin
s
o
n Windows" int
o
release-4-6
commit
|
commitdiff
|
tree
2012-09-07
Christoph Jun
g
han
s
Me
r
g
e "Check that
g
m
x_det
e
ctcpu runs correctly" into
.
.
.
commit
|
commitdiff
|
tree
2012-09-04
Christoph Jun
g
h
a
ns
Merge "Fixes too many
backup files
f
or *
.
nroff f
i
le
s
.
.
.
commit
|
commitdiff
|
tree
2012-09-04
Christoph Junghans
M
erge "Re
o
r
ganize CommandLine
H
elp
W
ri
t
er impleme
n
tation
.
"
commit
|
commitdiff
|
tree
next