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Fix unused variable warnings
2018-06-25
Mark Abraha
m
Fi
x
unuse
d
v
a
riable w
a
rnings
commit
|
commitdiff
|
tree
2018-06-22
Mark Abraham
Update energy
and trajectory frame types
commit
|
commitdiff
|
tree
2018-06-13
Mark
A
b
raham
Call Constraints::setConstraints with other setup code
commit
|
commitdiff
|
tree
2018-06-13
Mark
A
braham
Use initializ
e
r lists for L
i
ncs and Task
commit
|
commitdiff
|
tree
2018-06-13
Mar
k
Abraham
Use
m
or
e
containers
and views for constr
a
in
t
s code
commit
|
commitdiff
|
tree
2018-06-13
Mark Ab
r
a
h
a
m
Bum
p
lmf
i
t
s
upport to version 7
commit
|
commitdiff
|
tree
2018-06-12
Mark Abraham
Prepare for GROMACS 20
1
9 rele
a
se notes
commit
|
commitdiff
|
tree
2018-06-06
Mark Abraham
M
o
ve
IMD
in
i
tializatio
n
and f
u
se DD set
u
p
commit
|
commitdiff
|
tree
2018-06-05
Mark
A
braham
Mak
e
prop
e
r BoxD
e
formation cla
s
s
commit
|
commitdiff
|
tree
2018-06-05
Ma
r
k Abr
a
ham
Separat
e
flex
i
b
le constraint counting
commit
|
commitdiff
|
tree
2018-06-05
Mark Abraham
Make Constraints a proper class
commit
|
commitdiff
|
tree
2018-06-04
Ma
r
k Abraham
U
p
date Awh
i
nitialization and lifetime ma
n
a
g
ement
commit
|
commitdiff
|
tree
2018-06-04
Mark Abr
a
h
am
Remove redunda
n
t
shell-code fata
l
errors
commit
|
commitdiff
|
tree
2018-05-25
Mark
Abraham
Cl
e
a
n up
f
o
rc
e
.
h and its
use
commit
|
commitdiff
|
tree
2018-05-24
Mark Ab
r
aham
Remove bDomD
e
c from t_forcerec
commit
|
commitdiff
|
tree
2018-05-24
Mark A
b
ra
h
a
m
Move responsi
b
ility
f
or
bonded th
r
e
ading
decomposition
commit
|
commitdiff
|
tree
2018-05-24
Mar
k
Abraham
Relocate
G
PU initialization for PME
commit
|
commitdiff
|
tree
2018-05-24
Mar
k
Abraham
R
eform Ewald-module cmake handling
commit
|
commitdiff
|
tree
2018-05-23
Mark Abraham
Clean
up PME testing
commit
|
commitdiff
|
tree
2018-05-04
Mark Abraham
Mer
g
e "M
e
rge bra
n
ch
release
-
2
0
1
8"
commit
|
commitdiff
|
tree
2018-05-04
M
a
rk Abraha
m
More const correctness
commit
|
commitdiff
|
tree
2018-05-03
Mark Abraha
m
Merge
branc
h
rele
a
se-20
1
8
commit
|
commitdiff
|
tree
2018-04-26
Mark Abraha
m
Revert
"Tweak PME ru
n
m
ode
c
hecks"
commit
|
commitdiff
|
tree
2018-04-25
Mark Abraham
Re
f
actor
S
D
u
p
date
commit
|
commitdiff
|
tree
2018-04-18
Mar
k
Abrah
a
m
I
n
troduce gm
x
_used
_
in_de
b
ug
commit
|
commitdiff
|
tree
2018-04-17
M
a
rk Abraham
Shift
per-ste
p
control logic t
o
do_md
commit
|
commitdiff
|
tree
2018-04-17
Mark
Abraham
Break apart updat
e
_constraints
commit
|
commitdiff
|
tree
2018-04-16
Mark Abraha
m
U
p
dated mdrun comparison inf
r
astruc
t
ure
commit
|
commitdiff
|
tree
2018-04-13
Mark Abraham
Merge br
a
nch release
-
201
8
commit
|
commitdiff
|
tree
2018-04-13
Mark A
b
raha
m
Clean up constrai
n
ts code
commit
|
commitdiff
|
tree
2018-04-12
Ma
r
k Abraham
R
emove use of
whe
r
e(), i
f
DEBUG etc
.
commit
|
commitdiff
|
tree
2018-04-12
Mark
Abraham
Reorganize
e
nergy
e
valua
t
ion for EM
commit
|
commitdiff
|
tree
2018-04-05
Mark Abraham
Simplified
h
a
ndling of simulat
i
on ru
n
ne
r
s
commit
|
commitdiff
|
tree
2018-04-05
Mark
Abraham
Creat
e
g
romacs/m
d
ru
n
module and move code ther
e
commit
|
commitdiff
|
tree
2018-04-04
M
a
rk A
b
r
aham
Quiet checkpoint readi
n
g
commit
|
commitdiff
|
tree
2018-04-03
Mark Abr
a
h
a
m
Remove leftove
r
m
e
nt
i
o
n of
t
w
in-ra
n
ge scheme
commit
|
commitdiff
|
tree
2018-04-03
Mark Abraham
Merge "Merge
branch release-2018"
commit
|
commitdiff
|
tree
2018-03-28
Mark
Ab
r
a
ham
F
ree more mem
o
ry in
g
r
o
mpp
a
nd mdrun
commit
|
commitdiff
|
tree
2018-03-28
Mark Abraham
M
erge branch release-2018
commit
|
commitdiff
|
tree
2018-03-27
Ma
r
k Abraha
m
Clarif
i
ed
m
dp options relating to bonds
commit
|
commitdiff
|
tree
2018-03-27
Mark Abraham
More g
c
c-8 fixes for
POWER
commit
|
commitdiff
|
tree
2018-03-22
M
a
rk Abraham
Updated to pre
p
a
r
e f
o
r 2018
.
2
rele
a
se
commit
|
commitdiff
|
tree
2018-03-21
Mar
k
Abr
a
h
am
Version 2018
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mark Abrah
a
m
M
e
rge "Me
r
ge br
a
nch relea
s
e-201
6
into relea
s
e-201
8
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mar
k
Abrah
a
m
Update release notes for 2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
M
erge bran
c
h re
l
e
ase-2016 in
t
o release-2018
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Update us
e
o
f
gp
u
_
i
d in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
M
ark
Abr
a
ham
Upda
t
e use of g
p
u_i
d
in Jenki
n
s
commit
|
commitdiff
|
tree
2018-03-20
Mark
A
braham
Update use of g
p
u_i
d
in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abr
a
h
a
m
Add helper
fu
n
ction to make a vect
o
r
f
rom a
n
A
r
ray
R
ef
commit
|
commitdiff
|
tree
2018-03-19
M
ark Abr
a
h
am
Fix VSX SI
M
D
with gcc 8
commit
|
commitdiff
|
tree
2018-03-14
Ma
r
k Abraham
Make a pe
r
s
i
stent ph
y
sical node communi
c
ator
commit
|
commitdiff
|
tree
2018-03-13
M
a
rk Abra
h
am
Add more const t
o
u
s
e
s
of t_c
o
mmrec and t_inp
u
trec
commit
|
commitdiff
|
tree
2018-03-13
Mar
k
A
b
raha
m
I
ntrodu
c
e constrain_shake
commit
|
commitdiff
|
tree
2018-03-13
M
ark
A
braham
Merge "Merge branch
r
eleas
e
-2018"
commit
|
commitdiff
|
tree
2018-03-12
Mark Abra
h
am
Test
gc
c
-6 and cuda-9
.
0
commit
|
commitdiff
|
tree
2018-03-06
Mark A
b
raham
M
er
g
e branch relea
s
e-2018
commit
|
commitdiff
|
tree
2018-03-06
Mark Abrah
a
m
Fix
e
d dv
d
lambda
f
or SHAKE + F
E
commit
|
commitdiff
|
tree
2018-02-28
Ma
r
k Abraham
Moved a
n
d removed const
r
a
int code
commit
|
commitdiff
|
tree
2018-02-28
M
a
r
k
Abraham
Re
o
r
g
a
nized constraint cod
e
commit
|
commitdiff
|
tree
2018-02-27
Mark Abraham
Fix GPU utils tes
t
commit
|
commitdiff
|
tree
2018-02-26
Mark Abra
h
am
P
e
r
m
it define
.
m
dp field
t
o assign values
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
Or
g
aniz
e
for record
i
ng
201
6
-era release not
e
s and add
.
.
.
commit
|
commitdiff
|
tree
2018-02-21
Mark Abraham
Enhanced docs of
p
imp
l
point
e
r h
e
lper
commit
|
commitdiff
|
tree
2018-02-19
Mark Abraham
Remove c
y
cle
suppressi
o
n
commit
|
commitdiff
|
tree
2018-02-19
Mark Abrah
a
m
Dis
a
llo
w
ed c
h
ange of
en
s
emble for che
c
kpoint r
e
sta
r
t
commit
|
commitdiff
|
tree
2018-02-16
Mar
k
A
b
raham
Merge branch re
l
ease-2016 into re
l
ease-2018
commit
|
commitdiff
|
tree
2018-02-16
Mark Abr
a
ham
Bum
p
ed patch versi
o
n
for n
e
xt re
l
e
a
se
commit
|
commitdiff
|
tree
2018-02-16
M
a
r
k Abraham
Merge br
a
nch re
l
e
a
se-20
1
8 i
n
to mast
e
r
commit
|
commitdiff
|
tree
2018-02-16
M
a
rk
A
braham
Version 2016
.
5
commit
|
commitdiff
|
tree
2018-02-15
Mark A
b
raham
Use str
u
ct for
c
heckpoint heade
r
conten
t
s
commit
|
commitdiff
|
tree
2018-02-14
Mark
A
b
r
aham
Remove read_che
c
k
p
o
int_
s
tate
commit
|
commitdiff
|
tree
2018-02-14
Mark A
b
raham
Use std::vect
o
r
for check
p
oint outputfiles
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Merge
branch re
l
ea
s
e-2016 in
t
o re
l
ease-2018
commit
|
commitdiff
|
tree
2018-02-14
Mark Abrah
a
m
Fix bug in checkpoint er
r
o
r
checking
commit
|
commitdiff
|
tree
2018-02-14
Ma
r
k
A
braha
m
Prepa
r
e release
n
otes for 20
1
8
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mark Abr
a
ha
m
Use death test
o
nly when sup
p
orted
commit
|
commitdiff
|
tree
2018-02-13
Mark Abraham
Separat
e
multisim fr
o
m commrec
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraham
R
e
m
o
ve commr
e
c from hardware detection
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraham
Analyse
t
hreads on node before setting affin
i
ties
commit
|
commitdiff
|
tree
2018-02-12
Mark A
b
raham
Fix reading old force
f
ield files
commit
|
commitdiff
|
tree
2018-02-09
Mark Abraha
m
M
e
r
g
e b
r
anch r
e
lease
-
2018
commit
|
commitdiff
|
tree
2018-02-08
M
ark
Abraha
m
Use more p
o
rt
a
ble
p
y
t
hon shebangs
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge "Merge branch r
e
lea
s
e-2016 into re
l
e
a
se-2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mark
Abraham
Mer
g
e branch relea
s
e-2016
i
nto release-2018
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
M
erge "Me
r
ge branch 'rele
a
se-2018' into master
"
commit
|
commitdiff
|
tree
2018-02-06
Mar
k
Ab
r
aham
Pre
v
e
nt log file e
n
ergy ave
r
age pri
n
ting dividing by
.
.
.
commit
|
commitdiff
|
tree
2018-02-06
Mark Abraham
U
s
e
i
sfinite
unamb
i
gu
o
usly
commit
|
commitdiff
|
tree
2018-01-30
Mark Abrah
a
m
R
eplace macr
o
s for multi-
s
im
commit
|
commitdiff
|
tree
2018-01-30
Mark
Abraham
Update GoogleTest to 1
.
8
.
0
commit
|
commitdiff
|
tree
2018-01-27
Mar
k
Abrah
a
m
R
emove unused declaration
commit
|
commitdiff
|
tree
2018-01-25
Mark A
b
raham
Remo
v
e
unused field
s
o
f t_commre
c
commit
|
commitdiff
|
tree
2018-01-25
Mar
k
Abraham
Reduced includes of common he
a
ders i
n
headers
commit
|
commitdiff
|
tree
2018-01-25
M
a
rk Abraham
Removed mdrun -multi
commit
|
commitdiff
|
tree
2018-01-24
Mark
A
braham
Chan
g
e multi-sim t
e
sts
to
u
se -m
u
ltidir
commit
|
commitdiff
|
tree
2018-01-24
Ma
r
k Abraham
R
e
move gmx_inline
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraha
m
T
e
ach include sorter to ig
n
ore cmake-
t
est fil
e
s
commit
|
commitdiff
|
tree
2018-01-24
Ma
r
k Abraham
M
o
ve Windows icc
c
onfig to post-sub
m
it testing
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraha
m
R
eplace gmx_bool
with
b
ool
in bi
t
mask f
u
nctions
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
Remove
sup
p
ort for implicit solv
a
t
i
o
n
commit
|
commitdiff
|
tree
next