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Fix legacy topology memory error
2018-01-25
Mark Abraham
Reduced i
n
c
l
ude
s
of common headers in he
a
ders
commit
|
commitdiff
|
tree
2018-01-25
Ma
r
k Ab
r
aham
R
emoved md
r
un -multi
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Chang
e
multi-sim tests to use -multidir
commit
|
commitdiff
|
tree
2018-01-24
Ma
r
k Abraham
R
e
move gmx_
i
n
l
in
e
commit
|
commitdiff
|
tree
2018-01-24
Mar
k
Ab
r
aham
Teach
i
nclude
sor
t
e
r
to ignore cmake-test
fi
l
es
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
M
o
ve Windows i
c
c c
o
nfig to post-submit testing
commit
|
commitdiff
|
tree
2018-01-24
M
a
rk Abr
a
ham
Replace
g
mx_bool wit
h
bool in bitmask functions
commit
|
commitdiff
|
tree
2018-01-23
Mark Abra
h
am
R
e
move support for implicit solvation
commit
|
commitdiff
|
tree
2018-01-23
Mark Ab
r
a
h
am
Remove topology support for i
m
plic
i
t so
l
vation
commit
|
commitdiff
|
tree
2018-01-23
Aleksei Iupinov
Test
P
ME CPU/GPU w
i
th walls and box s
c
alin
g
commit
|
commitdiff
|
tree
2018-01-23
Alekse
i
Iupinov
Wrap the PME testing loop in a
m
e
thod for extensib
i
lity
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
Prel
i
minar
y
c
l
eanup
b
efore rem
o
ving ifdef
cplusplus
commit
|
commitdiff
|
tree
2018-01-19
Al
e
ksei Iupinov
A
dd
a
death test fo
r
the
dup
l
i
ca
t
e
inputrec
keys checking
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
M
erge
"Merge
branch 'release-2018' i
n
to
master"
commit
|
commitdiff
|
tree
2018-01-19
Ale
k
sei Iupinov
R
e
name
clas
s
BiasReade
r
t
o str
u
c
t
BiasOut
p
utSetu
p
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
Add
d
ev-
g
uide
docs
for
a
u
t
om
a
tic u
p
d
a
te o
f
regression
t
ests
commit
|
commitdiff
|
tree
2018-01-19
Aleksei Iupino
v
M
ak
e
the reference data
v
ariables local i
n
GetIrTest
commit
|
commitdiff
|
tree
2018-01-19
M
ark Abraha
m
Fixes for issues fo
u
nd by clang 6
commit
|
commitdiff
|
tree
2018-01-18
M
a
rk Abraha
m
Remove sup
p
ort for BlueGene
commit
|
commitdiff
|
tree
2018-01-18
Be
r
k Hess
Fi
x
CO
M
M r
e
moval on
part of the system
commit
|
commitdiff
|
tree
2018-01-18
Paul Bauer
Add contribut
i
on info
r
mation t
o
w
e
b
page
commit
|
commitdiff
|
tree
2018-01-17
Aleksei Iupin
o
v
Fix box scalin
g
in PM
E
mi
x
ed mode
commit
|
commitdiff
|
tree
2018-01-17
Berk Hess
Re-enable
GPU
w
ith wa
l
ls and 1 ene
r
gy group
commit
|
commitdiff
|
tree
2018-01-16
Mark Abraham
Merge "
M
erge
r
elease-2
0
18 into
m
ast
e
r"
commit
|
commitdiff
|
tree
2018-01-16
Roland Schulz
Merge re
l
ease-2018 into
m
aster
commit
|
commitdiff
|
tree
2018-01-16
Berk Hess
Avoid mdrun echo
i
ng "No
o
p
tion -multi"
commit
|
commitdiff
|
tree
2018-01-11
Mark
Abrah
a
m
Bumped version for next p
a
tch
release
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraha
m
Versi
o
n 2018
commit
|
commitdiff
|
tree
2018-01-11
M
ark A
b
r
a
ham
Anno
u
nce in user log files that features
are d
e
prec
a
ted
.
commit
|
commitdiff
|
tree
2018-01-11
Roland Sch
u
l
z
Fix G
M
X_EN
A
BLE_AV
X
512_TESTS being in
t
ern
a
l
commit
|
commitdiff
|
tree
2018-01-10
Mark
Abra
h
am
Fix automated GPU
ID assignment
commit
|
commitdiff
|
tree
2018-01-10
Szilárd Páll
User guide
updates to
G
P
U
section
commit
|
commitdiff
|
tree
2018-01-10
S
z
i
lárd
Páll
Rel
e
a
s
e notes tweaks
commit
|
commitdiff
|
tree
2018-01-10
Mark Abraham
Add rele
a
se notes to sour
c
e
r
epo
commit
|
commitdiff
|
tree
2018-01-10
Erik Lin
d
ahl
Improve pdb2gm
x
f
o
r
nonstandard residue type
s
commit
|
commitdiff
|
tree
2018-01-10
Szilárd P
á
ll
Install
guide
upda
t
e
s
commit
|
commitdiff
|
tree
2018-01-10
Szilárd P
á
ll
Environment var
i
able docs mai
n
t
e
nan
c
e
commit
|
commitdiff
|
tree
2018-01-10
Ale
k
sei Iupinov
Do not print PME coun
t
er break
d
o
wn if it's
e
mpty
commit
|
commitdiff
|
tree
2018-01-10
Mark Abraham
Handle erroneous command line a
r
gs better
commit
|
commitdiff
|
tree
2018-01-10
Erik
L
indahl
C
larified
gmx
rmsf do
c
umentation
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraham
Clean up
u
ser
g
uide for r
e
lease
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraham
Me
r
ge br
a
nch
r
ele
a
se-2016 into r
e
lease-2018
commit
|
commitdiff
|
tree
2018-01-09
Berk Hess
Do not turn on DLB
a
t replica exchange
commit
|
commitdiff
|
tree
2018-01-04
Mark Abraham
M
erge bra
n
ch re
l
e
a
se-2018
commit
|
commitdiff
|
tree
2018-01-04
Eri
k
Lindahl
Imp
l
ement changes for CMa
k
e policy 0068
commit
|
commitdiff
|
tree
2018-01-04
Mark Abraham
Add t
e
st con
f
i
g
of GP
U
buil
d
on s
l
ave wit
h
o
u
t
G
PU
commit
|
commitdiff
|
tree
2018-01-04
Paul Bauer
Fi
x
gmx msd whe
n
using COM removal and mo
l
ecules
commit
|
commitdiff
|
tree
2018-01-03
E
r
i
k Lindahl
F
i
x index error
i
n gm
x
ch
i
commit
|
commitdiff
|
tree
2018-01-03
Paul B
a
uer
Co
r
r
e
c
t
d
i
hedral
r
estrain
t
se
c
tion in
M
anu
a
l
commit
|
commitdiff
|
tree
2018-01-03
Erik Lin
d
ahl
Avoid FT
Z
t
riggering simd test failu
r
es
commit
|
commitdiff
|
tree
2018-01-02
Erik Lin
d
a
h
l
F
i
x
Op
e
nCL compiles on Mac OS
commit
|
commitdiff
|
tree
2018-01-02
Er
i
k Lindahl
I
m
prove
m
anua
l
f
rom co
m
me
n
t
s
by
Gan
g
L
iu
commit
|
commitdiff
|
tree
2018-01-02
Er
i
k Lindahl
Make it ex
p
licit that time uni
t
s ap
p
l
y
to b
e
gin/end
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
Erik L
i
n
d
ahl
Don't require mat
c
hing
names between rtp and tdb
f
iles
commit
|
commitdiff
|
tree
2018-01-02
Erik Li
n
dahl
Don't
write refer
e
nce pull group 0 to
log
commit
|
commitdiff
|
tree
2017-12-30
Mark Abraham
Fi
r
st r
e
lease candi
d
ate
f
or v
e
r
s
i
on 2018
commit
|
commitdiff
|
tree
2017-12-26
Erik L
i
ndahl
Fix builds on ARM & clarify
(ARM) GP
U
supp
o
rt
commit
|
commitdiff
|
tree
2017-12-22
Mark Abraham
M
erge br
a
nch relea
s
e-2016 into
releas
e
-
2
0
18
commit
|
commitdiff
|
tree
2017-12-21
M
ark
A
b
raham
Merge branc
h
release-5
-
1 in
t
o relea
s
e-2016
commit
|
commitdiff
|
tree
2017-12-21
Mark Ab
r
aham
Bump minor version for theoretical new release
commit
|
commitdiff
|
tree
2017-12-21
P
a
s
cal Merz
Documentati
o
n
a
nd
f
ixes
f
o
r
physi
c
a
l
v
a
lidatio
n
commit
|
commitdiff
|
tree
2017-12-21
Mar
k
Abraham
Update doub
l
e-
p
recision te
s
t co
n
figurations
commit
|
commitdiff
|
tree
2017-12-21
R
olan
d
S
ch
u
lz
U
pdate checks for BuildOwn
F
FT
commit
|
commitdiff
|
tree
2017-12-20
Mark
A
bra
h
a
m
Use new defaultRealTo
l
eranc
e
() to sta
b
ilise some
t
ests
commit
|
commitdiff
|
tree
2017-12-20
Mark Abra
h
am
M
e
rge "Merg
e
branch releas
e
-2
0
16 into release-2018
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Mark Abraham
Merge branch release-2016
i
nto relea
s
e
-2018
commit
|
commitdiff
|
tree
2017-12-19
Mark
Abrah
a
m
Third beta
r
elea
s
e o
f
2018
commit
|
commitdiff
|
tree
2017-12-19
M
ark Abr
a
ham
F
i
x table t
e
sts a
n
d
i
mpro
v
e table const
r
uction
commit
|
commitdiff
|
tree
2017-12-19
Berk Hess
Make oversubscription warn
i
ng
c
onsis
t
e
n
t
commit
|
commitdiff
|
tree
2017-12-19
Carsten Kutzner
Fix electric f
i
eld
.
mdp docum
e
nt
a
tion
commit
|
commitdiff
|
tree
2017-12-19
Erik
L
i
ndahl
Use reduced defa
u
lt tol
e
rances for tpx comparison
commit
|
commitdiff
|
tree
2017-12-18
R
o
l
and
S
c
hulz
Fix cmak
e
er
r
or
w
i
t
h emacs lock file
s
i
n plac
e
commit
|
commitdiff
|
tree
2017-12-17
R
oland
S
ch
u
lz
Change
a
vx_128_fm
a
bu
i
ld to double
commit
|
commitdiff
|
tree
2017-12-17
R
o
land Schulz
Su
p
port S
i
md4N for Sim
d
Re
a
l
Width<4
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindahl
Fix P
B
C error in gmx_spatial
commit
|
commitdiff
|
tree
2017-12-14
Mark Ab
r
a
h
am
Merge
"Merge branch rele
a
se-
2
016
i
nt
o
re
l
e
ase
-
2018
.
.
.
commit
|
commitdiff
|
tree
2017-12-12
Erik
L
indahl
D
isallow ascii fo
r
mats f
o
r gmx trjcat
commit
|
commitdiff
|
tree
2017-12-12
Mark A
b
rah
a
m
Impro
v
e grompp
missing-parameters
error message
commit
|
commitdiff
|
tree
2017-12-12
Mark Abraham
Merg
e
b
r
anch rele
a
se-201
6
into release-2018
commit
|
commitdiff
|
tree
2017-12-11
Mar
k
Abraham
Second beta release of 2018
commit
|
commitdiff
|
tree
2017-12-11
Erik Lind
a
hl
Remove duplicated lin
e
s
f
rom OPLS
ff
b
o
nded
.
itp
commit
|
commitdiff
|
tree
2017-12-11
R
o
la
n
d Sch
u
lz
Rep
l
ace intrinsic with
i
nline
a
sm f
o
r AVX512 unit te
s
t
commit
|
commitdiff
|
tree
2017-12-11
E
rik
L
indahl
Don't warn
about NVML clocks tha
t
a
r
e
a
t max
commit
|
commitdiff
|
tree
2017-12-11
Berk Hess
Add grompp note
for PR pc
o
uple + pos
i
tion restraints
commit
|
commitdiff
|
tree
2017-12-10
E
r
ik Lind
a
hl
Revert "Disable default-o
n
NVML supp
o
r
t in CMake
"
commit
|
commitdiff
|
tree
2017-12-07
Erik Linda
h
l
Added co
o
l quot
e
fr
o
m Viveca's defense
commit
|
commitdiff
|
tree
2017-12-07
Roland Sch
u
lz
Fix
A
WH tes
t
accu
r
acy
commit
|
commitdiff
|
tree
2017-12-07
B
e
rk Hess
Choose faster nbnxn
SIMD ker
n
els on AMD Zen
commit
|
commitdiff
|
tree
2017-12-07
Roland S
c
hulz
Fix exp test for
I
CC in doub
l
e
commit
|
commitdiff
|
tree
2017-12-07
Roland Schulz
Fix RelWithAssert
w
i
t
h ICC
commit
|
commitdiff
|
tree
2017-12-07
A
l
eks
e
i Iupinov
R
e
laxed precision
in spline interpolation t
e
sts
commit
|
commitdiff
|
tree
2017-12-06
Szi
l
á
rd
Páll
Implement alternating GPU wait
commit
|
commitdiff
|
tree
2017-12-05
Aleksei Iupin
o
v
Do
not ac
c
ept unsupported
c
ombin
a
tion "-
p
me
c
p
u
-
pmefft
.
.
.
commit
|
commitdiff
|
tree
2017-12-05
R
o
l
and
S
chulz
Fix Arra
y
R
ef<SimdDI
n
t32> for
S
SE/AVX128
commit
|
commitdiff
|
tree
2017-12-05
Mark Ab
r
aham
Update testing to include cmake
3
.
10
.
0
commit
|
commitdiff
|
tree
2017-12-05
M
agnus Lundborg
SIMD
a
ccelerated Urey-Bradley
commit
|
commitdiff
|
tree
2017-12-05
Berk
H
ess
Fix DD exact continuation
bug
commit
|
commitdiff
|
tree
2017-12-04
Mark A
b
raham
Fix free_g
p
u
commit
|
commitdiff
|
tree
2017-12-04
Mark Abraham
M
erge branch releas
e
-2016 into
r
e
lease-2018
commit
|
commitdiff
|
tree
2017-12-04
Berk
H
ess
Update mdrun
si
g
nal help text
commit
|
commitdiff
|
tree
next