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Shift per-step control logic to do_md
2018-04-17
Mark
A
braham
S
h
ift
per-step control logic to do_md
commit
|
commitdiff
|
tree
2018-04-17
Mark A
b
r
a
ham
Break apart u
p
date_constraint
s
commit
|
commitdiff
|
tree
2018-04-16
Mark Abraham
Update
d
mdrun comparison infrastruc
t
ure
commit
|
commitdiff
|
tree
2018-04-13
Mark Abraham
Merg
e
branch release-2018
commit
|
commitdiff
|
tree
2018-04-13
Mark A
b
raham
Clean up con
s
t
r
aints code
commit
|
commitdiff
|
tree
2018-04-12
Mark Ab
r
aham
Remove use of whe
r
e()
,
if DEBUG etc
.
commit
|
commitdiff
|
tree
2018-04-12
Mar
k
Ab
r
aham
Reo
r
ganize
energ
y
evaluation for EM
commit
|
commitdiff
|
tree
2018-04-05
Mark Ab
r
a
ha
m
Simplified handl
i
ng
o
f simulation ru
n
n
e
rs
commit
|
commitdiff
|
tree
2018-04-05
Mar
k
Abraham
Create gromacs/mdrun module and
mov
e
c
od
e
th
e
re
commit
|
commitdiff
|
tree
2018-04-04
M
a
r
k Abraham
Quiet
c
heckpoint reading
commit
|
commitdiff
|
tree
2018-04-03
Mark Abr
a
ham
Remove leftover
mention
o
f
tw
i
n-range scheme
commit
|
commitdiff
|
tree
2018-04-03
Ma
r
k
A
braham
Merge "Merge branch r
e
lease-20
1
8"
commit
|
commitdiff
|
tree
2018-03-28
Mark Ab
r
aham
F
r
e
e m
o
re memory in
g
romp
p
and mdr
u
n
commit
|
commitdiff
|
tree
2018-03-28
Mark A
b
r
a
ham
M
erg
e
b
r
anch r
e
l
e
ase-2
0
18
commit
|
commitdiff
|
tree
2018-03-27
Mark Abrah
a
m
Clar
i
fied mdp
o
ption
s
relating
to bonds
commit
|
commitdiff
|
tree
2018-03-27
Mar
k
Abr
a
ham
More
g
cc-8 f
i
x
e
s for POWER
commit
|
commitdiff
|
tree
2018-03-22
M
a
r
k Abraham
Up
d
a
t
ed
t
o
prepare for 2018
.
2
release
commit
|
commitdiff
|
tree
2018-03-21
Mark
Abraham
V
e
rsion 2
0
18
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mar
k
Ab
r
a
h
a
m
Merge "Merge branch release
-
20
1
6
i
n
t
o release-2
0
18
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mar
k
Abr
a
ham
Update releas
e
notes for 2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark
Abraham
Merge br
a
nch
r
elease
-
201
6
into release-2
0
18
commit
|
commitdiff
|
tree
2018-03-20
Mark Abrah
a
m
U
pdate use of gpu_id
i
n
Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Updat
e
use of gpu_id in J
e
nkin
s
commit
|
commitdiff
|
tree
2018-03-20
Mark Abr
a
ham
U
pdate us
e
of gpu_
i
d
i
n Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark A
b
raham
Add helper funct
i
on to make a vector from an A
r
ray
R
ef
commit
|
commitdiff
|
tree
2018-03-19
Mark Abraham
Fix V
S
X SIMD with g
c
c
8
commit
|
commitdiff
|
tree
2018-03-14
Mar
k
Abraha
m
Make a persistent
phy
s
ical node c
o
mmunica
t
or
commit
|
commitdiff
|
tree
2018-03-13
Mark
Ab
r
aham
Ad
d
m
o
re cons
t
to uses of t_commrec
and t_
i
n
p
utrec
commit
|
commitdiff
|
tree
2018-03-13
Mark A
b
rah
a
m
I
ntroduce constrain_shake
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraham
M
e
rge "Merge b
r
an
c
h relea
s
e
-
2018"
commit
|
commitdiff
|
tree
2018-03-12
M
a
r
k
Ab
r
aham
T
est gcc-6 and cud
a
-
9
.
0
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
Merge b
r
anch release-2
0
18
commit
|
commitdiff
|
tree
2018-03-06
Ma
r
k
A
b
raham
F
i
xed
d
vdlambda for SHAKE + FE
commit
|
commitdiff
|
tree
2018-02-28
M
a
r
k Ab
r
aham
Moved a
n
d removed con
s
t
r
aint code
commit
|
commitdiff
|
tree
2018-02-28
Mark Abraham
Reorganized constrai
n
t c
o
de
commit
|
commitdiff
|
tree
2018-02-27
Mark Abraham
Fix GPU
u
tils te
s
t
commit
|
commitdiff
|
tree
2018-02-26
M
a
rk
A
braham
Permit define
.
mdp field to as
s
ign va
l
u
es
commit
|
commitdiff
|
tree
2018-02-26
Mark A
b
raham
O
r
ganize for recording 2016-era
re
l
e
ase notes and add
.
.
.
commit
|
commitdiff
|
tree
2018-02-21
Mark Abraham
E
n
ha
n
c
e
d d
o
c
s
of p
i
m
p
l po
i
nter helper
commit
|
commitdiff
|
tree
2018-02-19
Mark
A
b
raham
Rem
o
ve
c
y
c
le suppr
e
ssi
o
n
commit
|
commitdiff
|
tree
2018-02-19
Mark Abraham
D
i
sallowed change of ensemble for checkpoi
n
t
restart
commit
|
commitdiff
|
tree
2018-02-16
Mark A
b
raham
Mer
g
e
bran
c
h release-20
1
6
into releas
e
-2018
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
B
u
mped pat
c
h version for next release
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Merge branch release-201
8
into m
a
ste
r
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Versi
o
n 2016
.
5
commit
|
commitdiff
|
tree
2018-02-15
Mark Ab
r
ah
a
m
Use
str
u
ct for checkpoin
t
he
a
der contents
commit
|
commitdiff
|
tree
2018-02-14
Mark Abr
a
ham
R
e
move read_check
p
o
i
n
t_sta
t
e
commit
|
commitdiff
|
tree
2018-02-14
Mark
A
braham
Us
e
std::vector
f
or chec
k
po
i
nt o
u
tpu
t
f
iles
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
M
e
r
ge b
r
anch release-201
6
in
t
o
release-20
1
8
commit
|
commitdiff
|
tree
2018-02-14
Mark Abra
h
am
Fix bug in checkpoint error ch
e
c
king
commit
|
commitdiff
|
tree
2018-02-14
Ma
r
k
A
brah
a
m
Prepar
e
rele
a
se notes fo
r
2018
.
1
commit
|
commitdiff
|
tree
2018-02-13
M
a
rk Abraham
Use death te
s
t only when
s
upported
commit
|
commitdiff
|
tree
2018-02-13
Mar
k
Abr
a
h
a
m
Separ
a
t
e
m
u
ltisim from co
m
m
rec
commit
|
commitdiff
|
tree
2018-02-12
Mark Abr
a
h
am
Remov
e
commrec f
r
o
m
hard
w
are detection
commit
|
commitdiff
|
tree
2018-02-12
M
a
rk A
b
raham
Analyse
t
hreads on node be
f
ore
s
e
tti
n
g affini
t
ies
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraham
F
ix readin
g
old force
f
ie
l
d
fi
l
es
commit
|
commitdiff
|
tree
2018-02-09
Mark
Abraham
M
e
r
ge b
r
a
nch release-2018
commit
|
commitdiff
|
tree
2018-02-08
Mark A
b
raham
Use mo
r
e portable p
y
thon sh
e
ban
g
s
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Mer
g
e
"
Merge bran
c
h
rel
e
a
se-2
0
1
6 into releas
e
-2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge
b
ranch release-2016 int
o
r
e
lease-
2
018
commit
|
commitdiff
|
tree
2018-02-08
Mark A
b
raham
Merge "
M
e
r
ge bran
c
h
'
release-2
0
18'
i
n
to master"
commit
|
commitdiff
|
tree
2018-02-06
M
ark Abraham
Prevent log file en
e
rgy average printing
d
i
viding by
.
.
.
commit
|
commitdiff
|
tree
2018-02-06
Mark Abraham
Use isfinite unambiguously
commit
|
commitdiff
|
tree
2018-01-30
Mark
Abra
h
am
Replace macros for m
u
lti
-
sim
commit
|
commitdiff
|
tree
2018-01-30
Mar
k
Abrah
a
m
Upda
t
e
Goo
g
l
e
T
est to 1
.
8
.
0
commit
|
commitdiff
|
tree
2018-01-27
Ma
r
k Abraham
Remove unused declaration
commit
|
commitdiff
|
tree
2018-01-25
Mark
A
braham
Remove unus
e
d fields
of t_co
m
mrec
commit
|
commitdiff
|
tree
2018-01-25
Mark Abrah
a
m
R
ed
u
ced includes of com
m
on he
a
ders in head
e
rs
commit
|
commitdiff
|
tree
2018-01-25
Mark Abraham
Removed mdrun -
m
ulti
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraha
m
Ch
a
nge m
u
lti-si
m
tests to use -multidir
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Remove gmx_inline
commit
|
commitdiff
|
tree
2018-01-24
Mark A
b
raham
Teac
h
include sorter to ignore cmake-test fi
l
es
commit
|
commitdiff
|
tree
2018-01-24
Mark Abr
a
ham
Move
W
i
nd
o
ws icc conf
i
g
to post-submit te
s
ting
commit
|
commitdiff
|
tree
2018-01-24
M
a
r
k
Abraham
R
e
pla
c
e gmx_b
o
o
l wi
t
h
b
o
ol in bit
m
ask functions
commit
|
commitdiff
|
tree
2018-01-23
Mark Abr
a
ham
Remove s
u
pport for im
p
licit solvation
commit
|
commitdiff
|
tree
2018-01-23
M
ark Abraham
Re
m
ove
t
opology su
p
port for
i
mplicit solvation
commit
|
commitdiff
|
tree
2018-01-23
Mark Abra
h
am
Preli
m
inary cleanu
p
before remov
i
ng ifdef cplu
s
plus
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
Merge
"Me
r
g
e
branch '
r
elease-20
1
8' into master"
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
A
d
d dev-gui
d
e
d
oc
s
for
a
uto
m
ati
c
upda
t
e of regression
t
e
s
t
s
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
Fixes for issues found by
clang 6
commit
|
commitdiff
|
tree
2018-01-18
M
ark Abraham
Bu
m
p version num
b
ers for 2019
d
evelop
m
en
t
commit
|
commitdiff
|
tree
2018-01-18
Mar
k
Abraham
Remove supp
o
rt for
B
lueGene
commit
|
commitdiff
|
tree
2018-01-18
Mark Abraham
Port th
r
e
a
d
-MPI to co
m
pile as
C+
+
commit
|
commitdiff
|
tree
2018-01-16
Mark Abraham
Merge "Merg
e
rele
a
se-2018 into maste
r
"
commit
|
commitdiff
|
tree
2018-01-11
Mark Abr
a
ha
m
Remov
e
cont
r
i
b
directory
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraha
m
B
umped v
e
rsi
o
n for
ne
x
t patch
relea
s
e
commit
|
commitdiff
|
tree
2018-01-11
Ma
r
k Abraham
Version 2018
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
Announce in user
log file
s
t
h
at f
e
atu
r
es ar
e
deprecated
.
commit
|
commitdiff
|
tree
2018-01-10
Ma
r
k
Abraham
Fix automated G
P
U ID
assig
n
ment
commit
|
commitdiff
|
tree
2018-01-10
M
ar
k
Abr
a
ham
A
d
d relea
s
e no
t
e
s
to source repo
commit
|
commitdiff
|
tree
2018-01-10
Mark Ab
r
aham
Handl
e
erron
e
ous co
m
mand
l
ine
a
rgs better
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraha
m
D
eactivate au
t
oselect
of PME on GPU
o
n separate ra
n
k
commit
|
commitdiff
|
tree
2018-01-09
Ma
r
k
Abr
a
ham
C
le
a
n up user
guide for
r
el
e
ase
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraham
Merge
b
ra
n
c
h rel
e
ase-
2
016 in
t
o relea
s
e-2018
commit
|
commitdiff
|
tree
2018-01-05
Mark Abr
a
ham
R
e
move FindCUDA fro
m
s
ource t
a
rball
commit
|
commitdiff
|
tree
2018-01-04
M
a
rk Abraham
Merge bra
n
ch relea
s
e-2018
commit
|
commitdiff
|
tree
2018-01-04
M
a
r
k Abraham
Add test
config
o
f GPU bu
i
ld on slave
without GPU
commit
|
commitdiff
|
tree
2018-01-03
Mark A
b
r
a
ham
Add cool quot
e
commit
|
commitdiff
|
tree
2018-01-03
Mark Abraham
Fix
d
uplicate warning
commit
|
commitdiff
|
tree
2018-01-02
Ma
r
k Abraham
Fi
x
membed by calling the prope
r
mtop fina
l
ization
.
.
.
commit
|
commitdiff
|
tree
next