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GROMACS 2016 beta1 release
2016-05-12
Mark Ab
r
ah
a
m
GROMACS 2016 beta
1
release
commit
|
commitdiff
|
tree
2016-05-10
Mark
Abraham
Bum
p
cl
a
ng s
t
atic analyzer t
o
v
ersio
n
3
.
8
commit
|
commitdiff
|
tree
2016-05-10
Mar
k
Abraham
Fa
c
il
i
tate link
i
ng with
libcxx
commit
|
commitdiff
|
tree
2016-05-08
Mark
Ab
r
a
ham
Fixes fo
r
clang 3
.
7 on PowerPC
commit
|
commitdiff
|
tree
2016-04-27
Ma
r
k Abraham
Merge branch release-5-1
commit
|
commitdiff
|
tree
2016-04-19
M
a
rk Abraha
m
R
e
p
lace libx
m
l2 with tinyxml2
f
o
r use in test code
commit
|
commitdiff
|
tree
2016-04-19
Ma
r
k Abr
a
ham
Fix pars
e
_
digits_from_s
t
ring
commit
|
commitdiff
|
tree
2016-04-19
M
a
rk
A
b
raham
F
ix mdp label generation
commit
|
commitdiff
|
tree
2016-04-18
Mark Abraham
Reduce c
o
m
pilation cou
p
ling of SIMD module
commit
|
commitdiff
|
tree
2016-04-14
Mar
k
Ab
r
aham
Merge branch r
e
lease-5-
1
commit
|
commitdiff
|
tree
2016-04-01
Mark Ab
r
a
ham
Rev
e
r
t to
trea
t
ing
-1 as "genera
t
e a seed" in
.
mdp
commit
|
commitdiff
|
tree
2016-03-31
Mark Abr
a
ham
Add test a
n
d
improved
docs for
custom
c
he
c
k
Sequence
commit
|
commitdiff
|
tree
2016-03-30
M
a
r
k Abraham
Clean up v
s
ite code
commit
|
commitdiff
|
tree
2016-03-19
Mar
k
Abrah
a
m
Add more
c
onst corr
e
ctness
commit
|
commitdiff
|
tree
2016-03-19
Mark Abraha
m
F
i
x wa
r
n
i
ng from
G
C
C 6
commit
|
commitdiff
|
tree
2016-03-19
M
a
r
k Abraham
Improved
s
ome m
d
run
i
nt
e
gratio
n
tests
commit
|
commitdiff
|
tree
2016-03-18
Mark Abraham
Warn about OpenMPI 1
.
8
.
6
commit
|
commitdiff
|
tree
2016-03-18
Mark
Abraham
F
ix typo in
F
o
u
rier dihedr
a
l equation
commit
|
commitdiff
|
tree
2016-03-15
Mark Abrah
a
m
Mer
g
e
branch
r
elea
s
e-5-0
i
n
to
r
e
l
ease-5-1
commit
|
commitdiff
|
tree
2016-03-12
M
ark Ab
r
a
ham
Updat
e
use o
f
isnan in linearalgebra
commit
|
commitdiff
|
tree
2016-03-12
Mark Abraham
Find
hw
l
oc qui
e
tly i
f
i
t
's already been found
commit
|
commitdiff
|
tree
2016-03-11
Mark
Abr
a
ha
m
Add infras
t
ruc
t
ure
for tests to compare m
d
runs
commit
|
commitdiff
|
tree
2016-03-11
Mark Ab
r
a
ham
Me
r
ge branch r
e
le
a
s
e
-5-0 into release-5-1
commit
|
commitdiff
|
tree
2016-03-10
Mark Abraham
R
equir
e
2015 versio
n
for MSVC
commit
|
commitdiff
|
tree
2016-03-05
Mar
k
Ab
r
aham
Add SETT
L
E uni
t
tests
commit
|
commitdiff
|
tree
2016-02-26
Mark Abraham
Sepa
r
ated test of CDAT
A
end tag handling fr
o
m others
commit
|
commitdiff
|
tree
2016-02-23
M
a
rk Abraham
Repl
a
c
e
cppch
e
c
k
suppression in checkpoi
n
t code
commit
|
commitdiff
|
tree
2016-02-22
Mar
k
Abraham
Move
i
n
it of special
i
zed dy
n
amical a
l
gorith
m
s to do_md
commit
|
commitdiff
|
tree
2016-02-21
Mark
A
b
raham
Separate table constr
u
ction
commit
|
commitdiff
|
tree
2016-02-19
Mark Abr
a
ham
M
e
r
ge branch r
e
lease-5-1
commit
|
commitdiff
|
tree
2016-02-19
Ma
r
k
Abraham
M
a
ke
b
o
t
h ftp a
n
d http
l
inks for
s
ource down
l
oad
commit
|
commitdiff
|
tree
2016-02-18
Mark Abraham
Updated refe
r
e
nc
e
manual tex
t
about PME t
u
ning
commit
|
commitdiff
|
tree
2016-02-16
M
a
rk
Abraham
Merge br
a
nch release-5-0 int
o
rele
a
se-5
-
1
commit
|
commitdiff
|
tree
2016-02-14
M
a
rk Abrah
a
m
Re-gener
a
ted
e
ps for figure
4
.
8
commit
|
commitdiff
|
tree
2016-02-10
M
ark Abraham
Re-remove *_sto
c
hd_state fun
c
t
i
on de
c
la
r
ations
commit
|
commitdiff
|
tree
2016-02-10
Mark Ab
r
aham
Improved update_coords handling of
x
prim
e
commit
|
commitdiff
|
tree
2016-02-10
Mark Abraham
Fix issu
e
s to up
d
ate cppcheck support
t
o
1
.
72
commit
|
commitdiff
|
tree
2016-02-08
Mark Abra
h
am
M
e
rge branch r
e
le
a
s
e-5-
0
into r
e
l
e
a
s
e-5-1
commit
|
commitdiff
|
tree
2016-02-06
Mark Abra
h
am
Merge b
r
anch release-5-1
commit
|
commitdiff
|
tree
2016-02-03
M
a
rk Abraham
Bumped patch
n
umber to prep
a
re for future 5
.
1
.
3 rel
e
ase
commit
|
commitdiff
|
tree
2016-02-03
Mark
A
b
r
aham
Versi
o
n 5
.
1
.
2
commit
|
commitdiff
|
tree
2016-02-03
M
a
rk Abraham
Fix grompp
not warning when
.
mdp values ha
v
e wro
n
g
.
.
.
commit
|
commitdiff
|
tree
2016-02-03
Mark
Abraham
Merge
release
-
5
-0 int
o
relea
s
e-5-1
commit
|
commitdiff
|
tree
2016-02-03
Mark Abraham
Fix dE
k
in/dl handling with multi
p
le ranks
commit
|
commitdiff
|
tree
2016-01-28
Mark A
b
raham
Merge branch
rel
e
ase-5-1
commit
|
commitdiff
|
tree
2016-01-28
Mark Abraham
Fix use
o
f
__A
P
P
LE__
in OpenCL code
commit
|
commitdiff
|
tree
2016-01-28
Mark Abraham
A
d
d O
p
en
C
L source f
i
le type
s
to copyr
i
ght checker
commit
|
commitdiff
|
tree
2016-01-28
Mark Abraham
Avoid FP
e
x
ception
commit
|
commitdiff
|
tree
2016-01-27
Mark Abra
h
am
Merge branch
release-5-1
commit
|
commitdiff
|
tree
2016-01-27
Mark
A
braham
Rem
o
ve bNotLastF
r
a
m
e
commit
|
commitdiff
|
tree
2016-01-27
Mark Ab
r
aham
Add sug
g
est
i
ons for updatin
g
binutil
s
commit
|
commitdiff
|
tree
2016-01-26
Mark A
b
raham
Fix default for GM
X
_
USE_NVML
commit
|
commitdiff
|
tree
2016-01-25
Mark Abraham
Merge branch release-5-1
commit
|
commitdiff
|
tree
2016-01-24
Mark Abraham
Fix
dupli
c
a
t
e LaTeX equation label
commit
|
commitdiff
|
tree
2016-01-24
M
ark
A
brah
a
m
Up
d
ate
r
eferences to
H
TML
and online documentation
commit
|
commitdiff
|
tree
2016-01-14
Mark Abraham
Permit custo
m
iz
e
d testing of grompp and mdrun
commit
|
commitdiff
|
tree
2016-01-13
Mark Abraham
Allow
e
d NVML sup
p
ort to
b
e toggl
e
d
commit
|
commitdiff
|
tree
2016-01-12
M
a
rk Abraham
Merge
branc
h
release-5-0 in
t
o release-5-1
commit
|
commitdiff
|
tree
2016-01-11
Mark Ab
r
ah
a
m
Improv
e
d u
p
date_coords
commit
|
commitdiff
|
tree
2016-01-08
Mark Abraham
I
m
pro
v
e t
p
r header vers
i
on hand
l
ing
commit
|
commitdiff
|
tree
2016-01-08
Mark Abrah
a
m
Merg
e
bra
n
ch release
-
5
-
1
commit
|
commitdiff
|
tree
2016-01-07
Ma
r
k Abraham
Fix some md
r
un header dep
e
nden
c
ies
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
Avoid mor
e
C++ b
i
ndings
f
or
M
P
I
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
Document
h
ow potential-swi
t
c
h works
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraha
m
Stop using UND
E
FINED a
s
name of a symbol
commit
|
commitdiff
|
tree
2016-01-07
Mark A
b
raham
R
e
move fields us
e
d only for SD2
commit
|
commitdiff
|
tree
2016-01-07
Mark
A
b
raham
Backp
o
rt md-vv fixes
commit
|
commitdiff
|
tree
2016-01-07
Mark Abrah
a
m
Remove SD2 integra
t
or
commit
|
commitdiff
|
tree
2016-01-06
Mark A
b
raham
F
i
x spurious gcc
w
arning
commit
|
commitdiff
|
tree
2016-01-05
M
a
rk Abraham
F
i
x logic fo
r
D
D missing-interac
t
ions chec
k
commit
|
commitdiff
|
tree
2016-01-05
Mark Abraham
Use EXP
E
CT_
T
RUE and
E
XPECT_FALSE in ne
w
SIM
D
tests
commit
|
commitdiff
|
tree
2016-01-04
Mark Abraham
Ch
a
nge GMX_DOUBLE to be always de
f
ined
commit
|
commitdiff
|
tree
2015-12-28
Mark Ab
r
aham
C
r
e
ate
inv
e
rtmatrix
.
h
commit
|
commitdiff
|
tree
2015-12-28
Mark Abrah
a
m
Merge b
r
anch releas
e
-5-1
commit
|
commitdiff
|
tree
2015-12-27
Mark Abraham
Fix s
o
me
O
penCL issues
commit
|
commitdiff
|
tree
2015-12-24
Mark Abra
h
am
Moved r
e
sponsibility for f_global
commit
|
commitdiff
|
tree
2015-12-24
M
ark
Abraham
S
h
el
l
code cleanup
commit
|
commitdiff
|
tree
2015-12-17
Mark Abraham
Simplified ene
r
gy-su
m
mation code
commit
|
commitdiff
|
tree
2015-12-12
M
a
rk
A
br
a
ham
Br
o
ke up copyri
g
ht
.
*
commit
|
commitdiff
|
tree
2015-12-12
Mark Abrah
a
m
R
e
q
u
ire Nose-Hoover with MTTK
commit
|
commitdiff
|
tree
2015-12-11
Mark Abraham
Stop
g
l
obal communication dependi
n
g
on in
t
egrator
commit
|
commitdiff
|
tree
2015-12-10
Mark Abra
h
am
Merg
e
br
a
nch 'origin/release-5-1'
commit
|
commitdiff
|
tree
2015-12-09
Mark Abraham
U
p
date use
o
f pre
p
r
o
cessor
i
n m
a
nag
i
ng GP
U
suppo
r
t
commit
|
commitdiff
|
tree
2015-12-08
Mark Abra
h
am
M
erge branch 're
l
ea
s
e-5-0' into release-5-1
commit
|
commitdiff
|
tree
2015-12-08
Ma
r
k
Abraha
m
Fi
x
Tr
o
tter integration
commit
|
commitdiff
|
tree
2015-12-03
Mark Abraham
R
emove mdrun -
c
o
m
pa
c
t
commit
|
commitdiff
|
tree
2015-12-02
Mark Abraha
m
Remove
twin-ran
g
e scheme
commit
|
commitdiff
|
tree
2015-11-30
Mark Abraham
Refactor h
a
rdwar
e
informat
i
o
n
management
commit
|
commitdiff
|
tree
2015-11-25
Mark Abraham
Fix logic of dd_prin
t
_miss
i
ng_interacti
o
ns exit
commit
|
commitdiff
|
tree
2015-11-24
Mark Abrah
a
m
Fix error
i
n multi-sim communi
c
atio
n
commit
|
commitdiff
|
tree
2015-11-23
Mark A
b
ra
h
am
Update and exp
a
nd p
r
e-submit
c
ommit
m
atrix
commit
|
commitdiff
|
tree
2015-11-22
M
ark Abraham
Fix gener
i
c group-schem
e
kernel
t
a
b
le de
r
eferenc
i
ng
commit
|
commitdiff
|
tree
2015-11-20
Mark Abr
a
ham
Split wallcycl
e
i
n
t
e
r
face
commit
|
commitdiff
|
tree
2015-11-20
Mark Abr
a
h
am
Re
m
o
ve ewcWAIT_GPU_NB
_
L_
E
ST
commit
|
commitdiff
|
tree
2015-11-19
Mark Abr
a
ham
S
i
mp
l
ified
init
a
nd mdrun code
commit
|
commitdiff
|
tree
2015-11-16
Mark Abraham
Fi
x
use of #if vs
#ifdef
commit
|
commitdiff
|
tree
2015-11-16
Mark Abraham
Remove t_adress
commit
|
commitdiff
|
tree
2015-11-16
M
ark Abraham
Fix Ali
g
nedAllocator w
i
th MSVC2015 d
e
bug m
o
d
e
commit
|
commitdiff
|
tree
2015-11-16
Mark Ab
r
ah
a
m
Removed
state
_
gl
o
bal fr
o
m
mdrun en
e
rgy
-
summation
commit
|
commitdiff
|
tree
2015-11-16
Mark
A
braha
m
R
e
move "sup
p
ort" f
o
r twin-
r
a
n
ge
with VV integra
t
o
r
s
commit
|
commitdiff
|
tree
next