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Break apart update_constraints
2018-04-17
Mark Abraham
B
r
eak apart update_c
o
nstraints
commit
|
commitdiff
|
tree
2018-04-16
Mark Abra
h
am
Update
d
mdrun comparison infrastruc
t
ure
commit
|
commitdiff
|
tree
2018-04-13
M
ark Abraham
M
e
rge branch release-2018
commit
|
commitdiff
|
tree
2018-04-13
Mark
Abraham
C
lean up constrain
t
s code
commit
|
commitdiff
|
tree
2018-04-12
Mark Abraham
Remov
e
use
o
f
where(),
if DEBUG etc
.
commit
|
commitdiff
|
tree
2018-04-12
Mark Abr
a
ham
Reorganize en
e
r
g
y evaluat
i
on f
o
r EM
commit
|
commitdiff
|
tree
2018-04-05
Mark Abraham
Sim
p
lified
h
andl
i
n
g
of simulation runners
commit
|
commitdiff
|
tree
2018-04-05
Mark Abraham
Cr
e
ate
g
romacs/mdrun
mod
u
le and move
c
ode there
commit
|
commitdiff
|
tree
2018-04-04
Mark
A
braham
Quiet che
c
kpoint reading
commit
|
commitdiff
|
tree
2018-04-03
M
a
rk Abraham
Remove leftover me
n
tion of twi
n
-range scheme
commit
|
commitdiff
|
tree
2018-04-03
Mark A
b
ra
h
am
M
erge "M
e
rge branch release-2018"
commit
|
commitdiff
|
tree
2018-03-28
Mark
Abraham
Free more mem
o
ry in grompp and
m
drun
commit
|
commitdiff
|
tree
2018-03-28
Mark
A
b
r
aham
Me
r
ge bra
n
ch release-2018
commit
|
commitdiff
|
tree
2018-03-27
M
a
r
k
A
b
raham
Clarified
m
dp op
t
ions
r
e
l
a
ting
t
o bonds
commit
|
commitdiff
|
tree
2018-03-27
Mark Abrah
a
m
More gcc-
8
fixes fo
r
POWER
commit
|
commitdiff
|
tree
2018-03-22
Mark Abraham
Updated
to prepare for 2
0
18
.
2 release
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
V
ersion 2018
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Merge
"
Merge branch r
e
lease-2016 into r
e
lease-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mar
k
Abraham
Update r
e
l
e
as
e
not
e
s for 2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Merg
e
bra
n
ch r
e
lease-20
1
6
into release
-
2018
commit
|
commitdiff
|
tree
2018-03-20
Mark Abr
a
ham
U
p
date use of gpu_id in Jenkin
s
commit
|
commitdiff
|
tree
2018-03-20
Mark
Abraham
Update
use of gp
u
_i
d
in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mar
k
Abraham
U
p
date use of gpu_i
d
in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
M
ark
Abraham
Add h
e
lper function to ma
k
e a vecto
r
from
a
n
ArrayRef
commit
|
commitdiff
|
tree
2018-03-19
M
a
rk Abra
h
am
Fix VSX SIMD w
i
t
h
gc
c
8
commit
|
commitdiff
|
tree
2018-03-14
M
ark
A
b
raham
Make a persistent physica
l
node com
m
unicator
commit
|
commitdiff
|
tree
2018-03-13
M
ark Abraham
A
d
d more const to
uses of t
_
com
m
re
c
and
t_inputrec
commit
|
commitdiff
|
tree
2018-03-13
Ma
r
k Abraham
Intro
d
u
c
e constrain_shake
commit
|
commitdiff
|
tree
2018-03-13
Mark
Abraham
M
erge "Merge branch re
l
e
ase-201
8
"
commit
|
commitdiff
|
tree
2018-03-12
Mark Abraham
Test gcc-6 and cuda-9
.
0
commit
|
commitdiff
|
tree
2018-03-06
Mark Ab
r
aham
Merge br
a
nch release-2018
commit
|
commitdiff
|
tree
2018-03-06
Mark Abra
h
am
Fixed dvdla
m
b
d
a for SHAKE + FE
commit
|
commitdiff
|
tree
2018-02-28
Mark Abr
a
ham
Moved and removed constraint code
commit
|
commitdiff
|
tree
2018-02-28
Mark Abraham
Reorgan
i
zed constrain
t
code
commit
|
commitdiff
|
tree
2018-02-27
Mark
A
b
raham
Fix GPU utils tes
t
commit
|
commitdiff
|
tree
2018-02-26
Ma
r
k A
b
raham
Pe
r
mit define
.
mdp
f
i
eld to assign values
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
Organize for r
e
cording 2016-era r
e
lease notes and
a
dd
.
.
.
commit
|
commitdiff
|
tree
2018-02-21
Mark Ab
r
aham
En
h
ance
d
docs
of pimpl pointer he
l
p
e
r
commit
|
commitdiff
|
tree
2018-02-19
Mar
k
Abraha
m
Rem
o
ve cy
c
le suppre
s
s
i
on
commit
|
commitdiff
|
tree
2018-02-19
Mark Ab
r
aham
Disallowed change of ensemble f
o
r checkpoint restart
commit
|
commitdiff
|
tree
2018-02-16
Mark Abrah
a
m
Merge branch release-2016 into release-2018
commit
|
commitdiff
|
tree
2018-02-16
M
a
r
k
Abraham
Bumped patch versio
n
for next release
commit
|
commitdiff
|
tree
2018-02-16
Mark Ab
r
aham
Merge branch rel
e
a
s
e
-2018
i
nto master
commit
|
commitdiff
|
tree
2018-02-16
Mark Abra
h
am
Version
2016
.
5
commit
|
commitdiff
|
tree
2018-02-15
M
ark A
b
raham
Use struct f
o
r checkpo
i
nt header
contents
commit
|
commitdiff
|
tree
2018-02-14
Mark
A
braham
Remove read_ch
e
ckpoint_
s
tate
commit
|
commitdiff
|
tree
2018-02-14
Ma
r
k Abraham
Use
s
td::vector for check
p
oint output
f
iles
commit
|
commitdiff
|
tree
2018-02-14
Mark
A
b
r
aham
Mer
g
e branch releas
e
-2016 into relea
s
e-2018
commit
|
commitdiff
|
tree
2018-02-14
M
ark Abraham
Fix bug in checkp
o
in
t
error c
h
ecking
commit
|
commitdiff
|
tree
2018-02-14
Mar
k
Abraham
Prepare release notes
for
2
018
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mark
A
b
r
aham
Use dea
t
h
test only wh
e
n supported
commit
|
commitdiff
|
tree
2018-02-13
Mark Abraham
Separate
multisim
f
rom commre
c
commit
|
commitdiff
|
tree
2018-02-12
Mark Abr
a
ham
Re
m
ove
c
ommrec fr
o
m
h
ardware detec
t
ion
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraham
An
a
l
y
se threads on
n
ode
b
efore
s
etting aff
i
nities
commit
|
commitdiff
|
tree
2018-02-12
M
ark Abrah
a
m
Fix r
e
adi
n
g old
f
o
r
ce field files
commit
|
commitdiff
|
tree
2018-02-09
Mar
k
Abraham
Merge branch re
l
eas
e
-2018
commit
|
commitdiff
|
tree
2018-02-08
Ma
r
k Abraham
Use more portable py
t
hon shebangs
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merg
e
"Mer
g
e b
r
anch
r
elease-2016 into r
e
l
e
a
se
-
2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge branch release-2016 into release-
2
01
8
commit
|
commitdiff
|
tree
2018-02-08
Mark Abrah
a
m
Merge
"
Merge branch 'r
e
l
ease-2
0
1
8
'
i
nto master"
commit
|
commitdiff
|
tree
2018-02-06
Mar
k
A
b
raham
P
r
event lo
g
fil
e
ener
g
y average
printing divi
d
ing
by
.
.
.
commit
|
commitdiff
|
tree
2018-02-06
Mark Abrah
a
m
U
se isfinite unambiguously
commit
|
commitdiff
|
tree
2018-01-30
Mark Abraham
R
e
pla
c
e macros f
o
r multi-sim
commit
|
commitdiff
|
tree
2018-01-30
Mark Ab
r
aham
Updat
e
GoogleTes
t
to 1
.
8
.
0
commit
|
commitdiff
|
tree
2018-01-27
Mark
A
braham
R
emove un
u
sed
d
e
clara
t
ion
commit
|
commitdiff
|
tree
2018-01-25
Mark Abraham
Remove unuse
d
fields of t
_
comm
r
ec
commit
|
commitdiff
|
tree
2018-01-25
Mark
Abraham
Reduced incl
u
d
e
s of
c
ommo
n
head
e
r
s
in
h
e
ader
s
commit
|
commitdiff
|
tree
2018-01-25
Mark
A
braham
Remove
d
m
d
run -mul
t
i
commit
|
commitdiff
|
tree
2018-01-24
Mark A
b
raham
Change mu
l
ti
-
sim tests to u
s
e -multidir
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Remove gmx_
i
nline
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
T
each include sorter to igno
r
e
c
m
ake-tes
t
files
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Mov
e
Windows
icc confi
g
to post
-
submi
t
testing
commit
|
commitdiff
|
tree
2018-01-24
Mark
A
braham
Replace gmx_bool with bool in bitmas
k
funct
i
o
ns
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
Remove support
f
or impl
i
ci
t
sol
v
ation
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraha
m
Remov
e
t
opology sup
p
ort f
o
r impl
i
c
i
t solvation
commit
|
commitdiff
|
tree
2018-01-23
Mark Abr
a
ham
P
r
eliminary c
l
eanup before r
e
moving
i
fdef cplus
p
lus
commit
|
commitdiff
|
tree
2018-01-19
M
ark Abraham
Merge "Merge
b
ranch 'release-2018'
into master"
commit
|
commitdiff
|
tree
2018-01-19
M
a
rk Abraham
A
dd d
e
v-gu
i
d
e docs for automa
t
ic updat
e
of regressiontests
commit
|
commitdiff
|
tree
2018-01-19
M
ark A
b
raham
Fixes
for issues found by cla
n
g 6
commit
|
commitdiff
|
tree
2018-01-18
M
a
rk Abraham
Bump ver
s
ion nu
m
bers f
o
r 20
1
9
d
evelopm
e
nt
commit
|
commitdiff
|
tree
2018-01-18
M
ark Abraham
Remo
v
e
s
upport for B
l
ueGene
commit
|
commitdiff
|
tree
2018-01-18
Mark Abraham
P
ort thread-MPI
t
o compile as C++
commit
|
commitdiff
|
tree
2018-01-16
Mark
A
b
r
aha
m
Me
r
ge "M
e
r
g
e
release-2018 into master"
commit
|
commitdiff
|
tree
2018-01-11
M
ark
A
b
r
aham
Remove
c
ontrib d
i
rectory
commit
|
commitdiff
|
tree
2018-01-11
Mark Ab
r
aham
Bumped v
e
rsion for next
p
atch
r
e
lease
commit
|
commitdiff
|
tree
2018-01-11
Mark A
b
r
aham
Ver
s
ion
2
018
commit
|
commitdiff
|
tree
2018-01-11
Ma
r
k
Abraham
Annou
n
ce in user log files that feature
s
are
d
eprecate
d
.
commit
|
commitdiff
|
tree
2018-01-10
Mark Abrah
a
m
Fix au
t
omated GP
U
ID assig
n
me
n
t
commit
|
commitdiff
|
tree
2018-01-10
Mark
A
brah
a
m
Add release notes to source rep
o
commit
|
commitdiff
|
tree
2018-01-10
Mark
Abra
h
am
Ha
n
dle
e
rro
n
eous co
m
mand line args better
commit
|
commitdiff
|
tree
2018-01-09
M
ark Abraham
Deactiv
a
t
e
autoselect of PME
o
n GP
U
o
n
sep
a
rate rank
commit
|
commitdiff
|
tree
2018-01-09
Ma
r
k Abraham
Clea
n
up user guide for
release
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraham
Merge branch relea
s
e-2016 into releas
e
-2018
commit
|
commitdiff
|
tree
2018-01-05
Mark
Abraham
R
e
move FindCUDA from
sourc
e
tarbal
l
commit
|
commitdiff
|
tree
2018-01-04
Mark
Abraham
Mer
g
e branch release-2018
commit
|
commitdiff
|
tree
2018-01-04
Mark Abrah
a
m
Add test config of GPU bui
l
d on slave wi
t
hout GPU
commit
|
commitdiff
|
tree
2018-01-03
Mar
k
Ab
r
a
ham
Add co
o
l
quote
commit
|
commitdiff
|
tree
2018-01-03
Mark Ab
r
aham
Fix duplicate
war
n
ing
commit
|
commitdiff
|
tree
2018-01-02
Mark Abrah
a
m
F
ix membed by callin
g
the proper mtop fi
n
alization
.
.
.
commit
|
commitdiff
|
tree
2017-12-30
Mark Abrah
a
m
First release candidate
f
or v
e
rsion 2018
commit
|
commitdiff
|
tree
next