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Update Awh initialization and lifetime management
2018-06-04
Mark Abra
h
am
U
p
d
a
te Awh initial
i
zation and lif
e
tim
e
m
a
nageme
n
t
commit
|
commitdiff
|
tree
2018-06-04
M
a
rk Abr
a
ham
R
emove redun
d
ant shell-code fata
l
erro
r
s
commit
|
commitdiff
|
tree
2018-05-25
Ma
r
k Abraham
Cl
e
an up
f
o
r
ce
.
h
and its use
commit
|
commitdiff
|
tree
2018-05-24
Mark Abr
a
h
a
m
Remove bDomD
e
c f
r
o
m t_
f
orcerec
commit
|
commitdiff
|
tree
2018-05-24
M
a
rk Abra
h
am
M
ove respon
s
i
b
ility for bond
e
d thre
a
ding dec
o
m
posi
t
ion
commit
|
commitdiff
|
tree
2018-05-24
Mar
k
Abraham
Relocate GPU ini
t
ialization fo
r
PME
commit
|
commitdiff
|
tree
2018-05-24
Mark Abra
h
am
R
eform Ew
a
l
d-modu
l
e
c
m
a
k
e handling
commit
|
commitdiff
|
tree
2018-05-23
Mark
Abraham
C
lean
u
p
PME testing
commit
|
commitdiff
|
tree
2018-05-04
M
ark Abrah
a
m
Merge "Merge br
a
nch relea
s
e-2018"
commit
|
commitdiff
|
tree
2018-05-04
M
ark Abraha
m
Mo
r
e const cor
r
ec
t
ness
commit
|
commitdiff
|
tree
2018-05-03
Mark Abraham
Merge branch r
e
lea
s
e-2018
commit
|
commitdiff
|
tree
2018-04-26
Mark
Ab
r
aham
Revert "Twe
a
k P
M
E run mode checks"
commit
|
commitdiff
|
tree
2018-04-25
Mark Abrah
a
m
Refactor SD update
commit
|
commitdiff
|
tree
2018-04-18
Mark Ab
r
aham
I
n
troduc
e
gmx_u
s
ed_in_debug
commit
|
commitdiff
|
tree
2018-04-17
Mark Abr
a
ham
Shift
per-st
e
p cont
r
ol logic to do_md
commit
|
commitdiff
|
tree
2018-04-17
Mark Abraha
m
Break
a
p
a
rt u
p
date_constra
i
nts
commit
|
commitdiff
|
tree
2018-04-16
Mark A
b
rah
a
m
Updat
e
d mdrun c
o
mpari
s
on infras
t
ructure
commit
|
commitdiff
|
tree
2018-04-13
Mark Abraham
Merge
b
r
anch rel
e
ase-20
1
8
commit
|
commitdiff
|
tree
2018-04-13
Mark Abraham
C
l
ean up co
n
s
tra
i
nts code
commit
|
commitdiff
|
tree
2018-04-12
Mark Abraham
R
e
m
ove use of where(), if DEBUG etc
.
commit
|
commitdiff
|
tree
2018-04-12
M
a
r
k Abra
h
a
m
Reo
r
ganize e
n
ergy evaluatio
n
f
o
r
EM
commit
|
commitdiff
|
tree
2018-04-05
Mark Abraham
Simplifie
d
handlin
g
of s
i
mulation runners
commit
|
commitdiff
|
tree
2018-04-05
Mark
Abraham
Create
gromacs/mdrun module
a
nd
move code th
e
re
commit
|
commitdiff
|
tree
2018-04-04
Mark Abraham
Quiet
c
he
c
kpo
i
nt rea
d
i
n
g
commit
|
commitdiff
|
tree
2018-04-03
Mark Abr
a
h
a
m
Remov
e
leftov
e
r mention o
f
tw
i
n-ran
g
e scheme
commit
|
commitdiff
|
tree
2018-04-03
Mark Abraham
Merge "Merge branch release-2018"
commit
|
commitdiff
|
tree
2018-03-28
Mar
k
Abrah
a
m
Free more memory in grompp and mdrun
commit
|
commitdiff
|
tree
2018-03-28
Mark Abraham
Merge branch re
l
eas
e
-2
0
18
commit
|
commitdiff
|
tree
2018-03-27
Mark Abraham
Clarified mdp
o
ptions relating to bonds
commit
|
commitdiff
|
tree
2018-03-27
Mark Ab
r
aham
More gcc-8 fixes for POWER
commit
|
commitdiff
|
tree
2018-03-22
Mark Abraham
Updat
e
d to prepare
for 2018
.
2 release
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Versio
n
2018
.
1
commit
|
commitdiff
|
tree
2018-03-21
Ma
r
k
A
braham
M
e
r
ge
"Merg
e
b
r
a
nch relea
s
e-2016 into relea
s
e-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Update
release no
t
es for 2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
M
a
r
k
Abraham
Merge branch rel
e
a
se-2016 into releas
e
-
2018
commit
|
commitdiff
|
tree
2018-03-20
M
a
rk Abrah
a
m
U
p
d
ate use of gpu_id
in
Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Upd
a
te use of
gpu_
i
d
i
n Jenkins
commit
|
commitdiff
|
tree
2018-03-20
M
ark Abr
a
ham
Upd
a
te use of gp
u
_
i
d in
J
enkins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abr
a
ham
Add he
l
per function to make a ve
c
tor from a
n
ArrayRef
commit
|
commitdiff
|
tree
2018-03-19
Mark Ab
r
aham
Fix
VSX SIMD w
i
th gcc 8
commit
|
commitdiff
|
tree
2018-03-14
Mark Abraham
Ma
k
e a persistent phy
s
i
c
a
l node communicator
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraham
Add
mor
e
const to uses of t_c
o
mmrec and t_inputrec
commit
|
commitdiff
|
tree
2018-03-13
Mark Abrah
a
m
Introduce cons
t
rain
_
shake
commit
|
commitdiff
|
tree
2018-03-13
Mark Abra
h
am
M
e
rge "
M
erge branch release
-
2
018"
commit
|
commitdiff
|
tree
2018-03-12
Mar
k
Abr
a
ham
Test
g
cc
-
6 an
d
cuda-9
.
0
commit
|
commitdiff
|
tree
2018-03-06
Mark Abra
h
am
Merge branch r
e
l
e
ase-201
8
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
Fixed
d
v
d
l
ambda for SHAKE
+
FE
commit
|
commitdiff
|
tree
2018-02-28
Mark Abraham
Moved
a
nd r
e
mo
v
ed constraint code
commit
|
commitdiff
|
tree
2018-02-28
Mark Abr
a
ham
Reorgan
i
ze
d
constraint code
commit
|
commitdiff
|
tree
2018-02-27
Mark Abrah
a
m
F
ix GPU utils test
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
Permit d
e
fine
.
mdp field to assign valu
e
s
commit
|
commitdiff
|
tree
2018-02-26
Ma
r
k
Abraham
Org
a
nize for record
i
ng
201
6
-era re
l
ease note
s
and
add
.
.
.
commit
|
commitdiff
|
tree
2018-02-21
Mark Abraham
Enhanced docs of
p
i
mpl poi
n
te
r
hel
p
er
commit
|
commitdiff
|
tree
2018-02-19
Ma
r
k
Abraham
Remove
c
ycle supp
r
ession
commit
|
commitdiff
|
tree
2018-02-19
M
ark Abraham
Dis
a
l
l
owed change of ensem
b
l
e
for checkpoint
restart
commit
|
commitdiff
|
tree
2018-02-16
Mark
Abraha
m
Merge branch re
l
ease-2
0
16 into
r
el
e
as
e
-2018
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Bu
m
ped
p
atc
h
version
f
or next
release
commit
|
commitdiff
|
tree
2018-02-16
Mark
A
braha
m
Merge branch release-
2
0
1
8 into master
commit
|
commitdiff
|
tree
2018-02-16
M
ark Abraham
Version 2016
.
5
commit
|
commitdiff
|
tree
2018-02-15
Ma
r
k Abraham
Use s
t
r
uct for checkpoint header
contents
commit
|
commitdiff
|
tree
2018-02-14
Mark Abrah
a
m
Remove
r
ead_c
h
eckpoint_state
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Use std::vector for checkpoint outputfil
e
s
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Merge branch rel
e
ase-
2
016 i
n
to
r
elease-2018
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Fix
b
u
g in
c
heckpoint err
o
r c
h
ecking
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Prep
a
re rele
a
se notes for 20
1
8
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mar
k
Abraham
Use death tes
t
only when s
u
pported
commit
|
commitdiff
|
tree
2018-02-13
Mark A
b
raham
S
eparate mult
i
sim from commrec
commit
|
commitdiff
|
tree
2018-02-12
Ma
r
k Abraham
Remove
c
ommrec from ha
r
dware d
e
tec
t
ion
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraham
Analyse threads
on node be
f
ore setting affini
t
ies
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraham
Fix reading
old force field f
i
les
commit
|
commitdiff
|
tree
2018-02-09
M
a
rk Abraham
Merge br
a
nch release
-
2018
commit
|
commitdiff
|
tree
2018-02-08
M
ark Abr
a
ham
Use mor
e
port
a
b
le python shebangs
commit
|
commitdiff
|
tree
2018-02-08
M
ark
Abraham
Merge "Merge
b
ranch releas
e
-2016
i
nto
r
e
leas
e
-
2
0
18
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mark Abra
h
am
Merge branch release-2016 i
n
to release-2018
commit
|
commitdiff
|
tree
2018-02-08
Mark Abra
h
am
Merge "Merge
b
r
a
nch 'releas
e
-2
0
18'
in
t
o
ma
s
t
e
r"
commit
|
commitdiff
|
tree
2018-02-06
M
ark Abraham
Prevent log file energy a
v
erage print
i
ng dividing by
.
.
.
commit
|
commitdiff
|
tree
2018-02-06
M
ark Abraham
Use
i
s
finite un
a
mbiguously
commit
|
commitdiff
|
tree
2018-01-30
Mark Abra
h
am
Replace macros f
o
r multi-sim
commit
|
commitdiff
|
tree
2018-01-30
Mark Abraham
U
p
date GoogleTest to 1
.
8
.
0
commit
|
commitdiff
|
tree
2018-01-27
Mark Ab
r
aham
Remove u
n
used declaration
commit
|
commitdiff
|
tree
2018-01-25
Mark A
b
raham
Rem
o
ve unuse
d
fields of t_co
m
mrec
commit
|
commitdiff
|
tree
2018-01-25
Mar
k
A
braham
Re
d
uced in
c
ludes of common headers in headers
commit
|
commitdiff
|
tree
2018-01-25
Mar
k
Abraha
m
Removed mdrun -mu
l
ti
commit
|
commitdiff
|
tree
2018-01-24
M
a
rk Abr
a
ham
Change mu
l
ti-sim t
e
st
s
to
u
se -multidir
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Remove gmx_inline
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
T
each include
s
o
rter to ig
n
or
e
cmake-test fi
l
es
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
M
ove Windo
w
s
i
cc config to post-s
u
bmit
t
esti
n
g
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Replace gmx_b
o
ol with bool in
b
itmask functions
commit
|
commitdiff
|
tree
2018-01-23
Mark Abrah
a
m
R
e
move support for implicit
s
olvation
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraha
m
Remove topol
o
gy suppo
r
t
f
or
i
mpl
i
cit
s
olvation
commit
|
commitdiff
|
tree
2018-01-23
Mark
Abraham
Prelimina
r
y cleanup before remo
v
i
n
g ifd
e
f
c
plu
s
plus
commit
|
commitdiff
|
tree
2018-01-19
M
ark
A
braham
Merge "Merge branch 'r
e
lease
-
201
8
' into mast
e
r"
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
Add dev-guide docs for automatic upd
a
te of regr
e
ssi
o
ntests
commit
|
commitdiff
|
tree
2018-01-19
Mark
Abraham
Fix
e
s for issues found by clan
g
6
commit
|
commitdiff
|
tree
2018-01-18
Mark Abraham
Bump vers
i
on numbers for
2019
d
evelopment
commit
|
commitdiff
|
tree
2018-01-18
Mark
Abraham
Remove su
p
port
f
o
r
B
lueG
e
n
e
commit
|
commitdiff
|
tree
2018-01-18
Mark Abraham
P
ort thread-MPI to compi
l
e
a
s C+
+
commit
|
commitdiff
|
tree
2018-01-16
Mark
A
bra
h
am
Merg
e
"Merge release-2018
i
nto master
"
commit
|
commitdiff
|
tree
2018-01-11
Mark
A
b
raham
R
emove
contrib direc
t
or
y
commit
|
commitdiff
|
tree
2018-01-11
Mark Abr
a
ham
B
umped
v
ersio
n
for n
e
xt p
a
t
c
h
r
e
l
ea
s
e
commit
|
commitdiff
|
tree
next