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Version bump after 4.6.7
2014-08-29
Ma
r
k
A
b
raham
Version bump after 4
.
6
.
7
commit
|
commitdiff
|
tree
2014-07-07
Mark Abraham
Version bum
p
after 4
.
6
.
6 release
commit
|
commitdiff
|
tree
2014-05-22
Mar
k
Abrah
a
m
Add fatal errors fo
r
VV and tw
i
n-range MTS
commit
|
commitdiff
|
tree
2014-05-13
M
a
rk Abrah
a
m
Prohibit
A
VX_25
6
with
b
u
ggy gc
c
4
.
6
.
1
commit
|
commitdiff
|
tree
2014-04-07
Ma
r
k Abraham
Fix invalid dereference
in g_t
u
ne
_
pme
commit
|
commitdiff
|
tree
2014-03-17
M
a
rk A
b
raham
House-keeping for
MTTK
commit
|
commitdiff
|
tree
2014-03-01
Mark Abraham
Add fatal erro
r
for An
d
ersen+constraints+DD
commit
|
commitdiff
|
tree
2014-02-24
Ma
r
k Abrah
a
m
Permit
w
arning-free use of And
e
rsen
t
h
ermostat
commit
|
commitdiff
|
tree
2014-02-21
Ma
r
k
Abra
h
am
Reinstate sh
e
l
l code w
i
t
h DD
commit
|
commitdiff
|
tree
2014-02-20
Mark Abrah
a
m
avoi
d
mdr
u
n crash when rdtscp is not supporte
d
commit
|
commitdiff
|
tree
2014-02-08
Mark
Abraham
Issue fatal error
s
rath
e
r
than
u
se broken shell
co
d
e
commit
|
commitdiff
|
tree
2014-01-29
Mark A
b
raham
Keep clang Address Sanitizer
h
a
pp
y
commit
|
commitdiff
|
tree
2014-01-28
Mark Abraham
Remove unused fplo
g
commit
|
commitdiff
|
tree
2014-01-28
Mark Abr
a
ham
U
nify lo
g
ic
f
or tim
i
n
g count
s
commit
|
commitdiff
|
tree
2013-12-19
Mark
A
b
r
ah
a
m
Fi
x
non-critical ty
p
o i
n
#ifdef GMX_
O
M
PEN_MP
commit
|
commitdiff
|
tree
2013-12-02
Mark
A
braham
Vers
i
on bump aft
e
r 4
.
6
.
5 rel
e
ase
commit
|
commitdiff
|
tree
2013-12-02
M
ark Abraham
Versi
o
n bump
s
bef
o
re release
commit
|
commitdiff
|
tree
2013-11-19
Mark
A
b
r
aham
Fix in
c
orre
c
t
va
r
i
able name in documentation
commit
|
commitdiff
|
tree
2013-11-13
Mark Abraham
Bu
m
p version af
t
e
r
4
.
6
.
4 r
e
l
e
ase
commit
|
commitdiff
|
tree
2013-11-13
Ma
r
k Abraham
Fix
m
inor t
h
ings
b
efore re
l
ease
commit
|
commitdiff
|
tree
2013-10-31
M
ark Abra
h
a
m
R
ename GMX_IS_
*
t
o GMX_TARGET_*
commit
|
commitdiff
|
tree
2013-10-18
Mark Abraham
B
l
ue
G
ene/Q Ver
l
et cut-off
s
cheme kernels
commit
|
commitdiff
|
tree
2013-10-18
M
a
rk Abraham
Call a
t
omics
from TestAtomic
.
c
commit
|
commitdiff
|
tree
2013-10-17
Mark Abraham
Fix typo in g_membed doc
u
mentation
commit
|
commitdiff
|
tree
2013-10-01
Mark Abraham
Si
l
ence clang
warnings
commit
|
commitdiff
|
tree
2013-09-20
Mark Abraham
Described a
n
oth
e
r way g_
t
une_pme mi
g
h
t r
e
asonably fail
commit
|
commitdiff
|
tree
2013-09-20
M
a
rk Abraham
Fix total time m
e
asurement with separate PME
n
odes
commit
|
commitdiff
|
tree
2013-09-19
Mark Abraham
F
i
xe
d
reading
history_t from checkp
o
int
commit
|
commitdiff
|
tree
2013-09-19
Mark A
b
raham
Fixe
d
g_tune_
p
me ass
u
mpti
o
n that MPI
i
s avail
a
ble
commit
|
commitdiff
|
tree
2013-08-25
Mark Abraha
m
Split
u
p Verlet SIMD
kern
e
ls for
faster c
o
mpilation
commit
|
commitdiff
|
tree
2013-08-25
Mark Abraha
m
Fix det
e
cti
o
n an
d
suggestion
i
n gmx_cpu
i
d fo
r
IB
M
Q
PX
commit
|
commitdiff
|
tree
2013-08-25
Ma
r
k Abraha
m
Fixes for
B
luegene/Q
commit
|
commitdiff
|
tree
2013-08-25
Mark Abraham
Co
n
solidated
N
BNxN SIMD kern
e
l
utility routines
commit
|
commitdiff
|
tree
2013-08-25
Mark Abraham
Fix minor wallcycle outpu
t
i
s
sues
commit
|
commitdiff
|
tree
2013-08-25
Mark
A
braham
Fixed GMX_DD_DU
M
P_GRID
commit
|
commitdiff
|
tree
2013-08-09
Mark
Abraham
Reordered FF
T
W
f
at
a
l error; avoids using u
n
s
et variables
commit
|
commitdiff
|
tree
2013-08-05
Mark Ab
r
aha
m
F
i
xed ref
e
rence
S
I
M
D code to work with MSVC
commit
|
commitdiff
|
tree
2013-08-01
Ma
r
k
A
b
raham
Refactore
d
preparati
o
n of buffer for NBNxN table
l
o
ads
commit
|
commitdiff
|
tree
2013-07-25
Mark Abrah
a
m
F
ind mkl
.
h
o
n
m
ore icc
v
ersions
commit
|
commitdiff
|
tree
2013-07-25
Mark Abraham
Update management of
l
inear alg
e
bra lib
r
aries
commit
|
commitdiff
|
tree
2013-07-24
Mark Abraham
R
e
mov
e
d buggy -s
e
ppot output
commit
|
commitdiff
|
tree
2013-07-18
Mark Abraham
Fixed pdb2gmx -vsite hydrogen -o
co
n
f
.
pdb
commit
|
commitdiff
|
tree
2013-07-14
M
ark Abraham
Fix
e
d
p
ossib
l
e
dereference of null
pointer
commit
|
commitdiff
|
tree
2013-07-11
Ma
r
k Abraham
Fixed typo
s
i
n
#i
n
cl
u
de guard #defines
commit
|
commitdiff
|
tree
2013-07-07
M
a
rk A
b
raham
Fixe
d
mino
r
adm
i
n issu
e
s
commit
|
commitdiff
|
tree
2013-07-05
M
a
r
k
Abraham
Bump version after 4
.
6
.
3
r
eleas
e
commit
|
commitdiff
|
tree
2013-07-01
Mark
A
braham
Corrected definiti
o
n
of EE
L
_USER
commit
|
commitdiff
|
tree
2013-06-25
Mar
k
Abraham
Fixed #include o
f
h
e
ader for atomics on K
-
computer
commit
|
commitdiff
|
tree
2013-06-13
Mark Abra
h
am
Remove u
n
used
v
ariabl
e
s
commit
|
commitdiff
|
tree
2013-05-30
M
a
rk Abraham
New patch re
l
ease 4
.
6
.
2
commit
|
commitdiff
|
tree
2013-05-30
M
a
rk
Ab
r
aham
W
ork around for c
o
rrect treatm
e
nt of a
l
l-vs-all
commit
|
commitdiff
|
tree
2013-05-25
Mark Abr
a
ham
Make
FFT dete
c
tio
n
quie
t
er
when nothing is changing
commit
|
commitdiff
|
tree
2013-05-22
Mark Ab
r
aham
Clarify
g
_
gyra
t
e -h
commit
|
commitdiff
|
tree
2013-05-22
Mark Abraham
Fix
g_chi -o
m
ega
commit
|
commitdiff
|
tree
2013-05-21
Mark A
b
raham
Up
d
ated grompp cut
-
off and PME-Switch check
s
commit
|
commitdiff
|
tree
2013-05-21
Mark Abraham
Hack
c
ompi
l
er
f
lags to silence w
a
rnings on gcc 4
.
8
commit
|
commitdiff
|
tree
2013-05-17
Mark Ab
r
aha
m
Introduce fatal error for GB wi
t
h F
E
commit
|
commitdiff
|
tree
2013-05-10
Mark Abraham
Me
r
ge "Fi
x
es "Func
t
ion ty
p
e U-B not implem
e
nted in
.
.
.
commit
|
commitdiff
|
tree
2013-05-10
Mark Abraham
Merge "impro
v
e buil
d
with O
p
enMM, still n
o
t 100% fixed
.
.
.
commit
|
commitdiff
|
tree
2013-05-10
M
a
rk Ab
r
aham
Me
r
ge "fixing reru
n
with
f
ree energy +
.
x
t
c or
.
g
ro
.
.
.
commit
|
commitdiff
|
tree
2013-05-07
Mar
k
Abraha
m
Fix extant ref
e
rences to former GPL licensing
commit
|
commitdiff
|
tree
2013-04-29
Mark Abraham
Merge "Update l
i
nking to MKL and docum
e
nt
sa
m
e" into
.
.
.
commit
|
commitdiff
|
tree
2013-04-29
Mark Abraham
Merg
e
"g
e
neral SIM
D
accelera
t
ion for
angles+dihedrals
.
.
.
commit
|
commitdiff
|
tree
2013-04-29
M
ark Abraham
Merge "P
M
E l
o
ad ba
l
ancin
g
now checks for
PME gr
i
d re
s
tr
i
ct
i
o
.
.
.
commit
|
commitdiff
|
tree
2013-04-29
Mark Abraham
Merge "Fi
x
ing a
proble
m
wi
t
h dh/dl 1-4 inte
r
actions
.
.
.
commit
|
commitdiff
|
tree
2013-04-26
M
ark
Abra
h
am
Me
r
ge "CUDA PME kernels with anal
y
t
i
cal Ewald corr
e
cti
o
n
.
.
.
commit
|
commitdiff
|
tree
2013-04-26
Mar
k
Abra
h
am
Merg
e
"improved load balancing w
i
th Verlet
cu
t
-
o
f
f
.
.
.
commit
|
commitdiff
|
tree
2013-04-26
Mark
Abrah
a
m
Upd
a
te linking to MKL and docum
e
nt same
commit
|
commitdiff
|
tree
2013-04-25
Mark Abr
a
ham
Merge "Merge bran
c
h '
r
elease-4-5-
p
atches'"
i
nto release
-
4-6
commit
|
commitdiff
|
tree
2013-04-22
Mark Abraham
Merge "Use git
sna
p
s
hot
s
of the tests if are on gi
t
.
.
.
commit
|
commitdiff
|
tree
2013-04-19
Mark Abr
a
ham
v-rescale works with
t
a
u-
t
>
=
0
commit
|
commitdiff
|
tree
2013-04-12
Mark Abraham
Me
r
ge
"remov
e
d x86 spe
c
ifics from n
b
nxn SIMD kern
e
l
s
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
Mark Abraham
Merge "corrected log
f
i
l
e wall time brea
k
down" into
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
Mark Abraham
Me
r
ge "made
P
ME work with a
mix of 1 an
d
more threads
.
.
.
commit
|
commitdiff
|
tree
2013-03-12
M
ark
Abraham
Merge "fix brok
e
n things in mkhtml" into rel
e
ase-4-6
commit
|
commitdiff
|
tree
2013-03-11
Mark Abraha
m
Added
i
nstall gu
i
de section for BLAS/LAPACK
commit
|
commitdiff
|
tree
2013-03-11
Ma
r
k Ab
r
aham
Merge
"F
i
xes lin
k
age with FFTW + MK
L
for BLAS/LAPA
C
K
.
.
.
commit
|
commitdiff
|
tree
2013-03-05
Mark Abraham
New patc
h
release
4
.
6
.
1
commit
|
commitdiff
|
tree
2013-03-05
Mark Abr
a
ha
m
F
i
x aut
o
mate
d
re
g
ressi
o
n t
e
sting GMXLIB valu
e
commit
|
commitdiff
|
tree
2013-03-05
Mark Abraham
Fix re
g
ression
t
es
t
s
autom
a
ted downloa
d
commit
|
commitdiff
|
tree
2013-03-05
Mark Abraham
Upda
t
e shell completions
commit
|
commitdiff
|
tree
2013-03-05
Mar
k
A
brah
a
m
U
pdate outdated ad
m
in things
commit
|
commitdiff
|
tree
2013-03-05
Mark Abraham
Updat
e
d install guide
commit
|
commitdiff
|
tree
2013-03-05
Mark Abra
h
am
Warn if X11 w
a
s not found
a
n
d the user wante
d
it
commit
|
commitdiff
|
tree
2013-03-05
Mark
Abraham
fix broken things
in
m
k
html
commit
|
commitdiff
|
tree
2013-02-26
M
a
rk Abraham
Uncrus
t
ified c
o
de changes
s
in
c
e 4
.
6
commit
|
commitdiff
|
tree
2013-02-20
Mark Ab
r
aham
Merge release-4-5-patches
i
nto releas
e
-4-6
commit
|
commitdiff
|
tree
2013-02-18
Mark Abraham
Fix CMake
n
amespace p
o
llu
t
ion
commit
|
commitdiff
|
tree
2013-02-15
Mark Abraham
Use explicit kernel
p
ointer ty
p
e
c
asts
commit
|
commitdiff
|
tree
2013-02-15
Mark Abra
h
am
M
erg
e
"Mi
n
or fixes to Verlet kernels" into release-4-6
commit
|
commitdiff
|
tree
2013-02-15
Mark Abraham
Bump
s
hare
d
object version to 7
commit
|
commitdiff
|
tree
2013-02-15
Mark Abraham
M
e
r
g
e
"
imp
r
oved PME
l
oad balancing r
e
porting"
into
.
.
.
commit
|
commitdiff
|
tree
2013-02-15
Mark Ab
r
aham
Merge "Re-generated group ke
r
ne
l
s" into release-4-6
commit
|
commitdiff
|
tree
2013-02-15
Mark Abraham
M
e
rge "Unwinds f
l
ag depen
d
encies in g
_
o
rder
.
" in
t
o
.
.
.
commit
|
commitdiff
|
tree
2013-02-15
M
a
rk Abraham
Merge "use le
g
acy CUDA non
-
bond
e
d
k
ernels only
o
n Fermi
.
.
.
commit
|
commitdiff
|
tree
2013-02-15
Mark Ab
r
aham
Merge
"
More
descriptive Verlet kernel ma
c
ro parameter
.
.
.
commit
|
commitdiff
|
tree
2013-02-15
Mar
k
Abraha
m
Minor fixes
t
o Verlet kernels
commit
|
commitdiff
|
tree
2013-02-15
Mark Abraham
Merge "Fix a
n
d
add Verlet k
e
rnel
error me
s
sages" into
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
Mark Abra
h
am
Fix code bug wi
t
h thread-MPI o
n
PowerPC with xl
c
commit
|
commitdiff
|
tree
2013-02-13
Mark Abr
a
h
a
m
More des
c
rip
t
ive
Verlet kernel macro parameter names
commit
|
commitdiff
|
tree
next