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Update Awh initialization and lifetime management
2018-06-04
M
a
r
k
Abraham
U
pda
t
e Awh initialization and lifetime man
a
g
ement
commit
|
commitdiff
|
tree
2018-06-04
M
ark Abra
h
am
Remove redundant shell-code fatal errors
commit
|
commitdiff
|
tree
2018-05-25
Mark Abraham
Clea
n
up fo
r
ce
.
h and i
t
s use
commit
|
commitdiff
|
tree
2018-05-24
Mark Abraham
Remove bD
o
mDec from t_forcerec
commit
|
commitdiff
|
tree
2018-05-24
M
ark Abr
a
ham
Mov
e
re
s
ponsibility
f
or bonded threading
de
c
ompos
i
tion
commit
|
commitdiff
|
tree
2018-05-24
Mark Abraham
Relocate GPU
init
i
alization for PME
commit
|
commitdiff
|
tree
2018-05-24
Mark Abraham
Reform E
w
ald-mo
d
ule cm
a
k
e ha
n
dling
commit
|
commitdiff
|
tree
2018-05-23
Mar
k
Abraham
Clean
up PME t
e
sting
commit
|
commitdiff
|
tree
2018-05-04
Mark Abraham
Merge "M
e
rg
e
branch release-2
0
18"
commit
|
commitdiff
|
tree
2018-05-04
Mark Abra
h
am
More const correctness
commit
|
commitdiff
|
tree
2018-05-03
Mark
Abraham
Merge branc
h
rel
e
ase-
2
018
commit
|
commitdiff
|
tree
2018-04-26
Mark Ab
r
aham
Rev
e
rt
"Tweak PME run
mod
e
checks"
commit
|
commitdiff
|
tree
2018-04-25
Mark Abr
a
ha
m
Refactor
SD
update
commit
|
commitdiff
|
tree
2018-04-18
Mark Abra
h
am
I
n
troduce gm
x
_use
d
_in_debug
commit
|
commitdiff
|
tree
2018-04-17
Ma
r
k Abraham
Shift per-step control log
i
c to do
_
md
commit
|
commitdiff
|
tree
2018-04-17
M
a
rk Abraha
m
Break apart
up
d
ate_constraints
commit
|
commitdiff
|
tree
2018-04-16
Mar
k
Abraham
Updated mdrun c
o
mparison infrastructure
commit
|
commitdiff
|
tree
2018-04-13
Ma
r
k Abrah
a
m
Mer
g
e branch release-
2
018
commit
|
commitdiff
|
tree
2018-04-13
Mark
A
braham
C
l
ean up c
o
nstraint
s
c
o
d
e
commit
|
commitdiff
|
tree
2018-04-12
M
ark Abra
h
am
Re
m
ove u
s
e
of whe
r
e(),
if D
E
BUG etc
.
commit
|
commitdiff
|
tree
2018-04-12
M
ark
A
b
raham
Reorganize e
n
ergy
e
valuation for EM
commit
|
commitdiff
|
tree
2018-04-05
Mar
k
Abr
a
ham
S
im
p
lif
i
ed hand
l
i
ng
of simulation runners
commit
|
commitdiff
|
tree
2018-04-05
Mark Abrah
a
m
Create
gromacs/mdrun mo
d
ule
and move code there
commit
|
commitdiff
|
tree
2018-04-04
Mark Abraham
Quiet
checkpoint re
a
ding
commit
|
commitdiff
|
tree
2018-04-03
M
a
r
k
Abraha
m
Remove leftover mention of twin-ra
n
ge sc
h
eme
commit
|
commitdiff
|
tree
2018-04-03
Mark
A
braham
Merge "Merge branch r
e
lease-
2
018"
commit
|
commitdiff
|
tree
2018-03-28
Mark
A
braham
Free more me
m
or
y
in grompp and mdrun
commit
|
commitdiff
|
tree
2018-03-28
Mar
k
Abraha
m
M
e
rge branch
r
elease-2018
commit
|
commitdiff
|
tree
2018-03-27
Mark Abraham
Cl
a
r
i
fie
d
mdp options
r
ela
t
ing to
b
on
d
s
commit
|
commitdiff
|
tree
2018-03-27
Mark
Abraham
Mo
r
e gcc-8 fixes for POWER
commit
|
commitdiff
|
tree
2018-03-22
Mark Abra
h
am
Up
d
ated to prepare for 2018
.
2 relea
s
e
commit
|
commitdiff
|
tree
2018-03-21
Mark Abr
a
ham
Version 2018
.
1
commit
|
commitdiff
|
tree
2018-03-21
Ma
r
k
Abraha
m
Merge "Merge bra
n
ch
r
elea
s
e-2
0
16 in
t
o release-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Upd
a
te release n
o
t
e
s
fo
r
2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark Abrah
a
m
M
erge
branch
release-2016 into
r
e
lease-20
1
8
commit
|
commitdiff
|
tree
2018-03-20
M
a
rk
A
bra
h
a
m
Update use of gpu_id
i
n Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Ma
r
k Abraham
Update
use o
f
gpu_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
M
ark Abraham
Update u
s
e of gpu_
i
d in J
e
nkins
commit
|
commitdiff
|
tree
2018-03-20
Mar
k
Abraham
Add
helper function to make a vector from an ArrayRef
commit
|
commitdiff
|
tree
2018-03-19
Mark Abraham
Fix VSX SIMD with gcc 8
commit
|
commitdiff
|
tree
2018-03-14
Mark Abr
a
ham
Make a persistent physi
c
al node comm
u
nic
a
tor
commit
|
commitdiff
|
tree
2018-03-13
Mark Abr
a
h
a
m
Add m
o
r
e
const
t
o use
s
o
f
t_
c
ommrec
a
nd t_inputrec
commit
|
commitdiff
|
tree
2018-03-13
Mark Abrah
a
m
Introduce const
r
ain_shake
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraham
M
erge
"M
e
rge branch r
e
leas
e
-2018"
commit
|
commitdiff
|
tree
2018-03-12
Mark Abrah
a
m
Te
s
t gcc-6 and c
u
da-9
.
0
commit
|
commitdiff
|
tree
2018-03-06
Ma
r
k
A
braham
Merge branch re
l
ease-2018
commit
|
commitdiff
|
tree
2018-03-06
Mark
Abraham
Fix
e
d
d
vdlambda for
SHAK
E
+ FE
commit
|
commitdiff
|
tree
2018-02-28
M
ark
Ab
r
aham
M
o
ved
a
nd removed c
o
n
s
tra
i
nt
c
ode
commit
|
commitdiff
|
tree
2018-02-28
M
ark
Abrah
a
m
Reorg
a
n
i
zed constr
a
i
n
t code
commit
|
commitdiff
|
tree
2018-02-27
M
ark
A
braham
Fix GPU utils
test
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
Pe
r
mit defi
n
e
.
mdp
field to assign value
s
commit
|
commitdiff
|
tree
2018-02-26
Ma
r
k Abrah
a
m
Org
a
nize for recordin
g
2016-era release notes and add
.
.
.
commit
|
commitdiff
|
tree
2018-02-21
Ma
r
k
Ab
r
a
ham
Enhanced docs of
p
i
mpl pointer hel
p
er
commit
|
commitdiff
|
tree
2018-02-19
Mark A
b
raham
Remove cycl
e
suppression
commit
|
commitdiff
|
tree
2018-02-19
Mar
k
Abr
a
ham
D
i
sallowed change of e
n
semble fo
r
checkpoint restart
commit
|
commitdiff
|
tree
2018-02-16
Mark
A
b
r
aham
Merge branch release-201
6
i
n
to relea
s
e
-
20
1
8
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Bum
p
ed patc
h
version for next release
commit
|
commitdiff
|
tree
2018-02-16
Mark
Abr
a
ham
Me
r
ge
b
ranc
h
release-2018 into master
commit
|
commitdiff
|
tree
2018-02-16
Mark
A
bra
h
am
Version 2016
.
5
commit
|
commitdiff
|
tree
2018-02-15
Mark
Abraham
U
se str
u
ct for checkpoint head
e
r contents
commit
|
commitdiff
|
tree
2018-02-14
Mar
k
Abraham
Remove read_checkpoint
_
sta
t
e
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Use std::vector
for checkpoint ou
t
putfiles
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
M
erge branch relea
s
e-
2
0
16
i
nto release-
2
018
commit
|
commitdiff
|
tree
2018-02-14
Mark Abra
h
a
m
Fix bu
g
in checkpoint
e
r
ror checking
commit
|
commitdiff
|
tree
2018-02-14
M
ark Abraham
Prepare r
e
lease notes for 2018
.
1
commit
|
commitdiff
|
tree
2018-02-13
Ma
r
k Abraham
Use d
e
at
h
test
o
nly when supported
commit
|
commitdiff
|
tree
2018-02-13
M
a
rk A
b
raham
Separate mu
l
tisim from commrec
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraham
Remove
c
ommre
c
f
r
om hardware
detection
commit
|
commitdiff
|
tree
2018-02-12
M
ark Abraha
m
An
a
ly
s
e threa
d
s o
n
node before setting affiniti
e
s
commit
|
commitdiff
|
tree
2018-02-12
M
ark Abraham
Fix reading old forc
e
fi
e
ld files
commit
|
commitdiff
|
tree
2018-02-09
Mark Ab
r
aham
Merge bran
c
h r
e
le
a
se-2018
commit
|
commitdiff
|
tree
2018-02-08
Mark
A
brah
a
m
Use more po
r
table pyth
o
n sh
e
bangs
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge "M
e
rge branch release-2016 in
t
o
r
elease-2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mar
k
Ab
r
aham
Merge branch release-
2
016 into release
-
201
8
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge "Merge branch '
r
elease-20
1
8' into m
a
ster"
commit
|
commitdiff
|
tree
2018-02-06
Mark A
b
r
a
ham
P
r
event log fi
l
e e
n
ergy
a
verag
e
printing dividing
by
.
.
.
commit
|
commitdiff
|
tree
2018-02-06
M
a
r
k Abraha
m
Use isfinite una
m
biguously
commit
|
commitdiff
|
tree
2018-01-30
Mark A
b
r
aham
R
eplace macros
for mu
l
ti-sim
commit
|
commitdiff
|
tree
2018-01-30
Mark Abraham
U
pdat
e
GoogleTes
t
to 1
.
8
.
0
commit
|
commitdiff
|
tree
2018-01-27
Mark Abra
h
am
Remove unused declarati
o
n
commit
|
commitdiff
|
tree
2018-01-25
Ma
r
k Abraham
Remove unused fields of t_commrec
commit
|
commitdiff
|
tree
2018-01-25
M
a
rk Abraham
Reduced inclu
d
e
s of common headers in headers
commit
|
commitdiff
|
tree
2018-01-25
Mark Abrah
a
m
Removed mdrun -
m
ulti
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
C
hange multi-sim tests
t
o use -mult
i
dir
commit
|
commitdiff
|
tree
2018-01-24
Mar
k
Abraha
m
Remove gmx_inl
i
ne
commit
|
commitdiff
|
tree
2018-01-24
M
a
rk Abraham
Teach include sorte
r
t
o ign
o
re cm
a
ke-test files
commit
|
commitdiff
|
tree
2018-01-24
M
ark A
b
ra
h
am
Move Win
d
o
ws icc config to post-s
u
bmit testing
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
R
e
place gmx_b
o
ol with b
o
ol in
b
i
t
m
ask functions
commit
|
commitdiff
|
tree
2018-01-23
M
ar
k
A
braham
Remove support for implicit solvatio
n
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
Remove topology support
f
or implicit s
o
lvation
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
Prelimi
n
ary
cl
e
anup before removing i
f
def cplusplus
commit
|
commitdiff
|
tree
2018-01-19
Mark
Abra
h
a
m
M
e
rge "M
e
rge branc
h
'release-2018' into master"
commit
|
commitdiff
|
tree
2018-01-19
Mark Abr
a
h
am
Add dev-guid
e
do
c
s for automatic update of
r
egressiontests
commit
|
commitdiff
|
tree
2018-01-19
Mar
k
Abr
a
h
a
m
F
i
x
es for
i
ssues
found by c
l
ang 6
commit
|
commitdiff
|
tree
2018-01-18
M
ark Abraham
Bump versi
o
n
numbers for
2
019 development
commit
|
commitdiff
|
tree
2018-01-18
Mark
Abraham
R
e
mov
e
sup
p
o
rt for BlueGene
commit
|
commitdiff
|
tree
2018-01-18
M
ark Abraham
Por
t
thread-MP
I
to compile
as C++
commit
|
commitdiff
|
tree
2018-01-16
Mark Abraham
Merg
e
"Merge release-2
0
1
8
i
n
to master"
commit
|
commitdiff
|
tree
2018-01-11
Ma
r
k Abraham
Re
m
o
ve contrib direc
t
ory
commit
|
commitdiff
|
tree
2018-01-11
Mark A
b
raham
Bumped version f
o
r next patc
h
re
l
ease
commit
|
commitdiff
|
tree
next