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Merge branch release-5-1 into release-2016
2016-01-07
Mark
Abra
h
am
Doc
u
ment
h
ow potent
i
al-switch works
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
Stop using
U
N
D
E
F
I
NED
a
s
name of a
s
y
mbo
l
commit
|
commitdiff
|
tree
2016-01-07
Mark Abra
h
am
R
e
m
o
ve fields used only f
o
r SD2
commit
|
commitdiff
|
tree
2016-01-07
Mark Abra
h
am
Backport
m
d-vv fixe
s
commit
|
commitdiff
|
tree
2016-01-07
Mar
k
Abraham
Remove SD2 i
n
t
e
grator
commit
|
commitdiff
|
tree
2016-01-06
Mark Abraham
F
i
x s
p
urious gcc warn
i
ng
commit
|
commitdiff
|
tree
2016-01-05
Mark A
b
rah
a
m
Fix logi
c
for DD missin
g
-interaction
s
check
commit
|
commitdiff
|
tree
2016-01-05
Mark Abr
a
h
am
Use EXPECT_
T
R
UE and
EXPECT_FAL
S
E
i
n
n
ew S
I
MD
tests
commit
|
commitdiff
|
tree
2016-01-04
Mark Abra
h
am
Chan
g
e GMX_DOUBLE
t
o
be always defined
commit
|
commitdiff
|
tree
2015-12-28
M
a
rk A
b
raham
Create invertmatrix
.
h
commit
|
commitdiff
|
tree
2015-12-28
Mark Abraham
Merge branch
re
l
ease-5-1
commit
|
commitdiff
|
tree
2015-12-27
Mark Abrah
a
m
Fix s
o
me OpenCL i
s
s
ues
commit
|
commitdiff
|
tree
2015-12-24
Mark Abraham
Moved responsibility
f
o
r f
_
g
l
obal
commit
|
commitdiff
|
tree
2015-12-24
Mark A
b
raham
Sh
e
ll cod
e
cle
a
nup
commit
|
commitdiff
|
tree
2015-12-17
Mark Abraham
Simplified
e
nergy-s
u
mmati
o
n code
commit
|
commitdiff
|
tree
2015-12-12
Mark Abraha
m
Bro
k
e
up copyright
.
*
commit
|
commitdiff
|
tree
2015-12-12
Mark Abraham
Require
N
ose-Hoover with MTTK
commit
|
commitdiff
|
tree
2015-12-11
M
a
rk Abraham
Stop globa
l
communic
a
tion depending on integrator
commit
|
commitdiff
|
tree
2015-12-10
Mark Abra
h
a
m
Merge branch 'origin/relea
s
e-
5
-1'
commit
|
commitdiff
|
tree
2015-12-09
M
a
rk Abraham
Update use of preproces
s
or in
m
a
n
ag
i
ng GPU support
commit
|
commitdiff
|
tree
2015-12-08
Mark Abraham
Merge branch 'release-5-0' into release-5-1
commit
|
commitdiff
|
tree
2015-12-08
Mark Abrah
a
m
Fix Trotter integration
commit
|
commitdiff
|
tree
2015-12-03
Mark
A
braham
Remove mdrun -compact
commit
|
commitdiff
|
tree
2015-12-02
Mark Abr
a
h
a
m
R
emove twin-ra
n
ge scheme
commit
|
commitdiff
|
tree
2015-11-30
Mark Abraham
R
efactor hardwa
r
e info
r
mation management
commit
|
commitdiff
|
tree
2015-11-25
Ma
r
k Abraham
Fix logic of dd_print
_
m
i
ssing_in
t
eracti
o
ns exit
commit
|
commitdiff
|
tree
2015-11-24
M
ark Abraham
Fix error in multi-sim communic
a
tion
commit
|
commitdiff
|
tree
2015-11-23
Mark Abraham
Update and e
x
pand pre-su
b
m
it com
m
it matrix
commit
|
commitdiff
|
tree
2015-11-22
M
a
r
k
Abr
a
h
am
Fix g
e
neric group-schem
e
kernel table dere
f
erencing
commit
|
commitdiff
|
tree
2015-11-20
Mark Abraham
Spli
t
wallcycle interface
commit
|
commitdiff
|
tree
2015-11-20
Mark Abraham
Remove
ewcWAIT_GPU_NB_L
_
EST
commit
|
commitdiff
|
tree
2015-11-19
M
a
rk Abrah
a
m
S
imp
l
i
f
ied init and mdrun
c
ode
commit
|
commitdiff
|
tree
2015-11-16
Mark Abra
h
am
Fi
x
use of
#i
f
vs #ifd
e
f
commit
|
commitdiff
|
tree
2015-11-16
M
ark A
b
raham
Remove t_adress
commit
|
commitdiff
|
tree
2015-11-16
Mark Abraham
F
i
x
A
lign
e
dAllocator with
M
SVC2015 debug mode
commit
|
commitdiff
|
tree
2015-11-16
Mar
k
Abraham
Remo
v
ed
s
tate_g
l
obal from
m
drun energy-sum
m
at
i
on
commit
|
commitdiff
|
tree
2015-11-16
Mark Abra
h
am
Remove "su
p
port" fo
r
t
w
in-range
w
ith VV integrators
commit
|
commitdiff
|
tree
2015-11-16
Mark Abr
a
ham
M
e
rge branc
h
release
-
5-1
commit
|
commitdiff
|
tree
2015-11-15
Mark Ab
r
ah
a
m
Remove AdResS
commit
|
commitdiff
|
tree
2015-11-15
Mark Abra
h
am
Move res
p
onsi
b
il
i
t
y for FFT descri
p
t
i
on string
commit
|
commitdiff
|
tree
2015-11-14
Ma
r
k A
b
r
aham
Mo
v
ed a
l
l co
o
l stuf
f
to i
t
s own fi
l
e
commit
|
commitdiff
|
tree
2015-11-14
Ma
r
k Abraham
Fix walltim
e
mea
s
ure
m
ent
w
i
th bgclang
commit
|
commitdiff
|
tree
2015-11-13
Mark
Abraham
Update includesorter
.
py
commit
|
commitdiff
|
tree
2015-11-11
M
a
rk Ab
r
aham
Merge release-5-0 into r
e
leas
e
-
5
-1
commit
|
commitdiff
|
tree
2015-11-10
Mark Abraham
Bump patch v
e
r
s
ion
t
o prepare fo
r
5
.
1
.
2
commit
|
commitdiff
|
tree
2015-11-05
M
ark Abra
h
a
m
Mov
e
DD hashi
n
g to domdec module
commit
|
commitdiff
|
tree
2015-11-05
Mark Abraha
m
Handle anoth
e
r unused v
a
riable
commit
|
commitdiff
|
tree
2015-11-04
Mark Abraham
Permit
m
a
t
rix
b
uild wit
h
RelWit
h
DebInfo set
commit
|
commitdiff
|
tree
2015-11-04
Ma
r
k Abraham
M
e
rge b
r
a
nch relea
s
e-
5
-1
commit
|
commitdiff
|
tree
2015-11-04
Mark A
b
raham
Even less movi
n
g from uni
q
ue
_
pt
r
commit
|
commitdiff
|
tree
2015-11-04
Mar
k
Abr
a
ham
Version 5
.
1
.
1
commit
|
commitdiff
|
tree
2015-11-04
Mark Ab
r
aham
Fi
x
icc 16
i
ssues
commit
|
commitdiff
|
tree
2015-11-04
M
a
rk Ab
r
a
h
am
Stop moving from
unique_p
t
r when
c
opy elision work
s
commit
|
commitdiff
|
tree
2015-11-03
Mark Abraham
Quiet warnings with clang-3
.
7
commit
|
commitdiff
|
tree
2015-11-03
Ma
r
k
A
brah
a
m
Merg
e
branch
release-5-1
commit
|
commitdiff
|
tree
2015-11-02
Ma
r
k Abraha
m
R
e
p
l
a
c
e boo
s
t::sh
a
red_ptr with st
d
::sh
a
red_ptr
commit
|
commitdiff
|
tree
2015-10-28
Mark Abraham
U
se defaul
t
ali
g
nme
n
t for OpenCL host b
u
f
f
er
commit
|
commitdiff
|
tree
2015-10-28
M
a
rk Abraham
Se
p
arate w
a
llcycle responsibil
i
ti
e
s
commit
|
commitdiff
|
tree
2015-10-28
Ma
r
k
Abraham
Suppress warn
i
ngs when we ha
v
e
O
penCL 2
.
0
sup
p
ort
commit
|
commitdiff
|
tree
2015-10-23
Mark Abraham
Im
p
rove implementation of cycle subcou
n
ti
n
g
commit
|
commitdiff
|
tree
2015-10-19
M
ark Abr
a
ha
m
Fix c
y
cle subcoun
t
ers
commit
|
commitdiff
|
tree
2015-10-16
Mark
A
braham
Add Jenkins
options matrix to source
r
epo
commit
|
commitdiff
|
tree
2015-10-14
Mark Abraham
Merge release-5-0 into r
e
l
e
a
se-5-1
commit
|
commitdiff
|
tree
2015-10-14
Mark Abraham
Versio
n
bumps after release
commit
|
commitdiff
|
tree
2015-10-14
Mark Abraham
Simpl
i
fy gencon
f
commit
|
commitdiff
|
tree
2015-10-14
Mark Abraham
Ver
s
ion 5
.
0
.
7
commit
|
commitdiff
|
tree
2015-10-13
Mark Ab
r
aham
Me
r
g
e
branc
h
re
l
ease-4-6
into releas
e
-5
-
0
commit
|
commitdiff
|
tree
2015-10-09
Mark Abraham
R
emove
CGLO_RERUNMD
commit
|
commitdiff
|
tree
2015-10-07
Mark Abrah
a
m
M
e
rge bran
c
h
r
el
e
ase-5-1
into master
commit
|
commitdiff
|
tree
2015-10-07
Mark Abraham
F
ixed F
F
TW d
e
tection status messag
e
lo
c
ation
commit
|
commitdiff
|
tree
2015-10-05
M
a
rk Abraham
M
erge
r
ele
a
se-5
-
0 into rel
e
ase-5-1
commit
|
commitdiff
|
tree
2015-10-05
Mark Ab
r
aha
m
Merg
e
"Merge branch release-
5
-
1 into master"
commit
|
commitdiff
|
tree
2015-10-03
Mark
Abraham
Fix FindFFTW behaviou
r
commit
|
commitdiff
|
tree
2015-10-03
Mark Abraham
Fix
mdrun -nb auto -r
e
run
w
it
h
GPU
and en
e
rgy groups
commit
|
commitdiff
|
tree
2015-10-02
Mark Abraham
T
emporar
i
ly test
on a m
a
chi
n
e wi
t
h
on
l
y t
w
o GPU
s
commit
|
commitdiff
|
tree
2015-09-29
Mark Ab
r
aham
Clean up o
f
tables c
o
de
commit
|
commitdiff
|
tree
2015-09-29
Mark Abraham
Move tables
.
c to new module a
n
d C++
commit
|
commitdiff
|
tree
2015-09-29
Mark
A
b
r
aham
H
a
rd-cod
e
fewer things in table code
commit
|
commitdiff
|
tree
2015-09-28
Mark Abrah
a
m
E
limi
n
ate use of ty
p
edefs
.
h in kernel C code
commit
|
commitdiff
|
tree
2015-09-26
Ma
r
k Abraham
F
i
x
react
i
on-fiel
d
warning me
s
sag
e
commit
|
commitdiff
|
tree
2015-09-16
Mar
k
Abraham
Remo
v
e GMX_NOCHARGEGROUPS
commit
|
commitdiff
|
tree
2015-09-15
M
ark Abr
a
ham
Merge br
a
nch rel
e
ase-5-1
commit
|
commitdiff
|
tree
2015-09-12
Mar
k
Abraham
Clean u
p
tpxio
.
cpp
commit
|
commitdiff
|
tree
2015-09-09
M
a
rk
A
br
a
h
a
m
Reduce m
i
suse of fatalerror
.
h
commit
|
commitdiff
|
tree
2015-09-06
Mar
k
Abraham
Add GROMACS 5
p
ape
r
t
o
pape
r
lists
commit
|
commitdiff
|
tree
2015-09-04
Mark Abraham
Fix recent tpr change
commit
|
commitdiff
|
tree
2015-09-03
Mark Abraham
Never operate
o
n
f
orce a
r
r
a
y in
.
tpr
commit
|
commitdiff
|
tree
2015-08-28
Mark Abraham
Keep hw_op
t
more const
commit
|
commitdiff
|
tree
2015-08-19
Mark Ab
r
aham
H
a
rden Fin
d
Sp
h
i
nx
.
c
m
ak
e
commit
|
commitdiff
|
tree
2015-08-17
Mark Abraham
R
e
move infra
s
truct
u
re for gmx protona
t
e
commit
|
commitdiff
|
tree
2015-08-14
Mark Abr
a
ham
Merge branch releas
e
-5-1 into master
commit
|
commitdiff
|
tree
2015-08-14
Mar
k
Ab
r
aham
Bum
p
pat
c
h
ver
s
ion t
o
prepare
for 5
.
1
.
1
commit
|
commitdiff
|
tree
2015-08-14
Mark Abraham
V
ersion 5
.
1
commit
|
commitdiff
|
tree
2015-08-13
Mark Abraham
Ma
k
e
it easier
t
o find s
e
lection h
e
lp
commit
|
commitdiff
|
tree
2015-08-13
M
a
rk Ab
r
a
h
am
Ma
k
e i
t
easier to
find
s
election help
commit
|
commitdiff
|
tree
2015-08-13
M
ark
A
bra
h
am
Re-e
n
a
b
le multi
-
GPU support
in
OpenCL for thread MPI
commit
|
commitdiff
|
tree
2015-08-13
Mark Abr
a
ham
D
oc
u
m
e
ntati
o
n fixes
commit
|
commitdiff
|
tree
2015-08-13
Mark Abraham
Avoid F
P
exception with empty
.
mdp file
commit
|
commitdiff
|
tree
2015-08-12
Mark Ab
r
a
h
am
A
d
d documenta
t
ion for
e
nergygrps wi
t
h GPUs
commit
|
commitdiff
|
tree
2015-08-12
M
ark A
b
raham
Add to au
t
hor lists
commit
|
commitdiff
|
tree
next