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Version 5.0.1
2014-09-05
Mark A
b
raha
m
Version
5
.
0
.
1
commit
|
commitdiff
|
tree
2014-09-01
Mark Abraham
Merge b
r
anch release-4-6
into
r
e
l
ease-5-0
commit
|
commitdiff
|
tree
2014-08-29
Mark
Abrah
a
m
Vers
i
on bump after 4
.
6
.
7
commit
|
commitdiff
|
tree
2014-08-23
Teemu Murto
l
a
Backpor
t
of 'Rem
o
ve unuse
d
f
i
gures from share/html/'
commit
|
commitdiff
|
tree
2014-07-07
Mark
A
b
r
a
h
am
Ve
r
sion
bum
p
after
4
.
6
.
6 release
commit
|
commitdiff
|
tree
2014-06-29
Mar
k
Ab
r
aham
V
ersion bu
m
p for 5
.
0
commit
|
commitdiff
|
tree
2014-06-29
Mark A
b
raham
Ad
d
f
o
rgotten
licenses to COPYING
commit
|
commitdiff
|
tree
2014-06-28
Mar
k
Ab
r
aham
Merge
b
ranc
h
'r
e
le
a
s
e-4-6
'
into release-
5
-
0
commit
|
commitdiff
|
tree
2014-06-26
Roland S
c
h
u
lz
Merge rele
a
se-4-6 into
release-5-0
commit
|
commitdiff
|
tree
2014-06-24
B
erk Hess
Fixed the sign of mass perturbed
c
ontr
i
b
ution
commit
|
commitdiff
|
tree
2014-06-17
E
r
ik Li
n
da
h
l
Disabled
r
ep
l
ica exchange when T n
o
t in order
commit
|
commitdiff
|
tree
2014-06-05
Berk Hess
Fixed sh
i
f
t
and sw
i
tch
m
odifier
s
, partic
u
l
a
rly for
.
.
.
commit
|
commitdiff
|
tree
2014-06-02
Erik Lindahl
Added grompp checks for zero atom masses in state B
commit
|
commitdiff
|
tree
2014-06-01
Erik L
i
ndah
l
Two quotes cont
r
ib
u
ted by V
e
d
r
an Mil
e
tic
commit
|
commitdiff
|
tree
2014-05-27
R
ol
a
nd S
c
hu
l
z
M
er
g
e rele
a
se-4-6 into re
l
e
a
se-5-0
commit
|
commitdiff
|
tree
2014-05-20
Mark Abraham
Fi
x
copyr
i
ght years for ne
w
co
d
e
commit
|
commitdiff
|
tree
2014-05-13
M
a
rk Abraham
Prohibit AVX_256 w
i
t
h
bugg
y
gcc 4
.
6
.
1
commit
|
commitdiff
|
tree
2014-04-29
Mark Abraha
m
Merge branch release-4-6 into r
e
le
a
se-5-0
commit
|
commitdiff
|
tree
2014-04-10
Mark Abraham
Merge branch 're
l
ea
s
e
-4-6' into releas
e
-5-
0
commit
|
commitdiff
|
tree
2014-04-07
Mark Abra
h
am
V
e
rsion
bump for 5
.
0-rc1
commit
|
commitdiff
|
tree
2014-03-31
Tee
m
u Murtola
Rem
o
ve #include
<
.
.
.
> for loca
l
files
in gmx-view
commit
|
commitdiff
|
tree
2014-03-26
Mark Abraham
Fi
x
use of in
l
ine in IMD
commit
|
commitdiff
|
tree
2014-03-23
M
ark Abraha
m
Merge b
r
anch release
-
4-6
commit
|
commitdiff
|
tree
2014-03-18
Mark Abr
a
ham
R
e
vert
"Ad
d
e
d new amber99sb-ildn-b
s
c0 force f
i
eld
.
"
commit
|
commitdiff
|
tree
2014-03-17
Mark Abr
a
h
am
House-keeping for MTTK
commit
|
commitdiff
|
tree
2014-03-17
Mark Abraham
Merg
e
br
a
nch rele
a
se
-
4-6
commit
|
commitdiff
|
tree
2014-03-11
Rossen Ap
o
stolov
R
e
m
o
ved
.
itp files from top level directory
.
commit
|
commitdiff
|
tree
2014-03-06
Mark Abrah
a
m
Fi
x
formatting i
n
insta
l
l
g
uide
commit
|
commitdiff
|
tree
2014-03-06
Mark Abraham
F
ix CMake synta
x
error
commit
|
commitdiff
|
tree
2014-03-03
Mark Abr
a
h
a
m
Fix calling SIMD group kernels
commit
|
commitdiff
|
tree
2014-02-26
R
o
land Sc
h
ul
z
Use reduce
i
n pme
commit
|
commitdiff
|
tree
2014-02-26
Erik Lindahl
Redesig
n
ed SIMD modul
e
a
n
d
unit te
s
t
s
.
commit
|
commitdiff
|
tree
2014-02-24
Berk He
s
s
Implemented L
J
-PME nbnxn kernels
commit
|
commitdiff
|
tree
2014-02-21
Szila
r
d Pall
portability aspe
c
t
s
i
n install
guide + minor twe
a
ks
commit
|
commitdiff
|
tree
2014-02-19
Be
r
k Hess
Imple
m
ented
n
bnxn LJ
switch functions
commit
|
commitdiff
|
tree
2014-02-18
Mark Abr
a
ham
Fix out
s
tanding
r
efe
r
ences to "CPU ac
c
eleration"
commit
|
commitdiff
|
tree
2014-02-18
Mark Abraham
Extend TestFileManager
commit
|
commitdiff
|
tree
2014-02-16
Ma
r
k Abra
h
am
Fix test refe
r
ence data accidentally br
o
ken
commit
|
commitdiff
|
tree
2014-02-11
Mark A
b
raham
Update stuff
f
or
old BlueGene
commit
|
commitdiff
|
tree
2014-02-09
Teem
u
Murtola
Make 'gmx
-
h' invariant wrt
.
pr
o
vided
o
ptions
commit
|
commitdiff
|
tree
2014-02-09
T
eemu Murto
l
a
Remove o
l
d
help formatt
i
ng co
d
e
commit
|
commitdiff
|
tree
2014-02-09
Teemu Mu
r
tola
M
a
ke FileNameOptio
n
b
ehave more like o
l
d f
i
l
e
nm parser
commit
|
commitdiff
|
tree
2014-02-09
Teem
u
M
u
r
tola
Implement sy
n
opsis for
help
o
u
tput
commit
|
commitdiff
|
tree
2014-02-04
Mark Abraham
U
s
e
feature to
explain t
h
at tpbconv
h
a
s moved
commit
|
commitdiff
|
tree
2014-02-01
Erik Lind
a
h
l
Added AVX
2
d
ete
c
ti
o
n to cmake and created CP
U
acc
e
lerati
o
n
.
.
.
commit
|
commitdiff
|
tree
2014-01-29
Mark Ab
r
aham
Keep c
l
ang Address Sa
n
itizer happy
commit
|
commitdiff
|
tree
2014-01-28
Ma
r
k Abraham
Me
r
ge br
a
n
ch 'r
e
lease
-
4-6
'
commit
|
commitdiff
|
tree
2014-01-28
Mark Abr
a
ham
Rem
o
v
e
unused fpl
o
g
commit
|
commitdiff
|
tree
2014-01-27
M
a
rk Abraham
Don't nu
m
ber
a
list manually
commit
|
commitdiff
|
tree
2014-01-21
Mark Abr
a
ham
R
emove h
i
dden option t
o
g
mx dump
commit
|
commitdiff
|
tree
2014-01-20
Mark
A
braha
m
Remove vari
o
us outdated things from the repo
commit
|
commitdiff
|
tree
2014-01-20
Mark Abraham
Rename 'gm
x
tpbconv' to 'gmx
c
o
n
vert-tpr'
commit
|
commitdiff
|
tree
2014-01-20
M
a
gnus Lu
n
dborg
A
dd TNG w
r
iting a
n
d
r
e
ading sup
p
ort
commit
|
commitdiff
|
tree
2014-01-09
R
oland
Schulz
R
emov
e
rem
a
inin
g
us
a
ge of SIZEOF*
commit
|
commitdiff
|
tree
2014-01-08
Mark Abraham
Create math module
commit
|
commitdiff
|
tree
2013-12-05
Mark Abraham
Versi
o
n
bump a
f
t
e
r 5
.
0-be
t
a1 release
commit
|
commitdiff
|
tree
2013-12-05
Mark Abr
a
h
a
m
Fix adminis
t
rivia
commit
|
commitdiff
|
tree
2013-12-02
M
a
r
k
Abraham
Version
bump after 4
.
6
.
5 re
l
e
ase
commit
|
commitdiff
|
tree
2013-12-02
Berk H
e
ss
Made cuto
f
f-schem
e
=Verlet the de
f
aul
t
commit
|
commitdiff
|
tree
2013-12-02
Berk H
e
s
s
Renam
e
d verl
e
t-buffer-drift t
o
verlet-buf
f
e
r
-
tolerance
commit
|
commitdiff
|
tree
2013-12-02
Mark Abraham
Version bump
s
bef
o
re rel
e
a
s
e
commit
|
commitdiff
|
tree
2013-12-02
Mark Abra
h
am
M
e
rge branch 'release-
4
-6'
commit
|
commitdiff
|
tree
2013-11-28
T
e
emu Murto
l
a
Fix some #
i
nclude
p
r
oblems
.
commit
|
commitdiff
|
tree
2013-11-27
Mark A
b
raham
F
ix st
r
ange
c
ha
r
acter in
m
a
nu
a
l
commit
|
commitdiff
|
tree
2013-11-26
B
erk Hess
Fixed retur
n
value o
f
gmx_mtop_bon
d
eds_free_energy
commit
|
commitdiff
|
tree
2013-11-19
Mark Abraham
F
i
x
incorrect
vari
a
ble na
m
e in documentatio
n
commit
|
commitdiff
|
tree
2013-11-15
Mark Abraham
Merg
e
branch releas
e
-4-6
commit
|
commitdiff
|
tree
2013-11-13
Mar
k
Abraham
Bump version a
f
ter 4
.
6
.
4 release
commit
|
commitdiff
|
tree
2013-11-08
Mark Abraham
Fix malformed C
M
a
k
e
commit
|
commitdiff
|
tree
2013-10-26
Roland Schul
z
Fix NBNxN
SIMD reference kernels
commit
|
commitdiff
|
tree
2013-10-26
Mark
A
b
r
a
ham
Encapsu
l
ate gmx_wall
c
l
o
ck_
a
c
c
ounti
n
g_t into new timing
.
.
.
commit
|
commitdiff
|
tree
2013-10-23
Mark Abraham
Merge branch release-4-6 into master
commit
|
commitdiff
|
tree
2013-10-20
Mark
A
braham
Re
m
ove
h
t
ml ta
r
get from a
n
d exce
s
sive PDF
s
f
o
r manual
commit
|
commitdiff
|
tree
2013-10-14
Sz
i
lard Pall
us
e
CUDA te
x
ture objects when sup
p
orted
commit
|
commitdiff
|
tree
2013-10-08
Mark Ab
r
aham
Remove some unused
v
ari
a
bles from
M
D
loop
commit
|
commitdiff
|
tree
2013-10-06
Mark Abraham
Fixe
d
triggering of CP
U
acceleratio
n
-sc
h
e
me detection
commit
|
commitdiff
|
tree
2013-10-04
T
e
emu Murtola
Clean up
C
Test usag
e
.
commit
|
commitdiff
|
tree
2013-10-03
Christoph
Jun
g
h
a
n
s
Fix parallel
b
uil
d
for
GMX_BUILD_OWN_FFT
W
commit
|
commitdiff
|
tree
2013-09-26
Mark Abraham
Me
r
ge branc
h
release
-
4-6
commit
|
commitdiff
|
tree
2013-09-26
M
ar
k
Ab
r
aham
Remove General
Coupling
Theory stuff
commit
|
commitdiff
|
tree
2013-09-20
Mark Abr
a
ham
Merg
e
branch 'rel
e
ase-4-6'
commit
|
commitdiff
|
tree
2013-08-15
Mark Abraham
Productive
afternoo
n
of m
e
etings
.
.
.
more quotes!
commit
|
commitdiff
|
tree
2013-08-09
Mark A
b
raham
R
eordered FFTW fatal error; avoids us
i
ng unset variables
commit
|
commitdiff
|
tree
2013-07-26
Mark Abra
h
am
Merge branch re
l
ease-4-6
into maste
r
commit
|
commitdiff
|
tree
2013-07-24
Mar
k
Abraham
Me
r
ge branch re
l
ea
s
e
-4-6 into
m
aster
commit
|
commitdiff
|
tree
2013-06-27
Rola
n
d Schulz
Merge bran
c
h '
r
ele
a
s
e-4-
6
' into master
commit
|
commitdiff
|
tree
2013-06-16
J
e
f
f Hammond
Define both C and
C
++ comp
i
lers
i
n BGQ toolchains;
.
.
.
commit
|
commitdiff
|
tree
2013-06-16
J
eff Hammo
n
d
Use
m
ore
obv
i
ous na
m
e of
BGQ compiler MPI wra
p
per
s
commit
|
commitdiff
|
tree
2013-06-16
Jeff Ham
m
o
n
d
fix CMake bug related to
T
estQPX
.
c l
o
cation
commit
|
commitdiff
|
tree
2013-06-16
Jeff Hammond
fi
x
ed a t
y
po
(unclosed bracket
)
that cause CMa
k
e to
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
Mark Abr
a
h
a
m
New patch rel
e
ase 4
.
6
.
2
commit
|
commitdiff
|
tree
2013-05-26
Mic
h
a
e
l S
h
irts
Fix of memory leak
commit
|
commitdiff
|
tree
2013-05-07
Mar
k
Abrah
a
m
Fix extant references to former GPL lice
n
sing
commit
|
commitdiff
|
tree
2013-04-26
Michael Shir
t
s
Fixing a prob
l
e
m wit
h
d
h
/
dl 1-4 int
e
ractions
commit
|
commitdiff
|
tree
2013-04-26
Mark Abr
a
ham
Upda
t
e linki
n
g
t
o
MKL and docume
n
t same
commit
|
commitdiff
|
tree
2013-04-19
Mark Abra
h
am
v-rescale works with ta
u
-t
>
=
0
commit
|
commitdiff
|
tree
2013-03-11
Mark
A
braham
Add
e
d install g
u
ide secti
o
n for BLAS/LAPACK
commit
|
commitdiff
|
tree
2013-03-05
Mark Abraham
Warn if
X
1
1 was not fo
u
nd and the us
e
r wa
n
ted it
commit
|
commitdiff
|
tree
2013-03-05
M
ark Abraham
fix broken things
in
m
khtml
commit
|
commitdiff
|
tree
2013-02-26
Mark Abraham
Uncrust
i
fied
c
od
e
changes since 4
.
6
commit
|
commitdiff
|
tree
next