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Enable uncrustify for OpenCL
2018-02-14
Szilárd
Páll
R
e
m
ove bar
r
iers
preventing textu
r
e reference
races
commit
|
commitdiff
|
tree
2018-02-14
Berk Hes
s
Fix grompp net charge
c
heck
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Fix grompp net ch
a
rge che
c
k
commit
|
commitdiff
|
tree
2018-02-14
M
a
rk Abraha
m
Pr
e
pare release no
t
es fo
r
2018
.
1
commit
|
commitdiff
|
tree
2018-02-13
Ma
r
k A
b
raham
Use deat
h
tes
t
o
nl
y
when
supported
commit
|
commitdiff
|
tree
2018-02-13
Mark Ab
r
aham
S
e
parate
multisim from commrec
commit
|
commitdiff
|
tree
2018-02-12
Ma
r
k Abra
h
am
Analy
s
e
t
hre
a
ds on
n
o
de before se
t
ting aff
i
nities
commit
|
commitdiff
|
tree
2018-02-12
Mark A
b
raham
Fi
x
re
a
di
n
g
o
l
d
f
orce field files
commit
|
commitdiff
|
tree
2018-02-09
Mark Abraham
Merge
branch release-2018
commit
|
commitdiff
|
tree
2018-02-08
Mar
k
A
braham
Merge "Mer
g
e branch re
l
ease-2016 into release-2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mar
k
Abr
a
ham
Merg
e
branch release-2
0
16 into r
e
lease
-
2018
commit
|
commitdiff
|
tree
2018-02-08
Aleksei Iupinov
Enable deb
u
g
F
P
e
x
ceptio
n
s without TPI, not w
i
t
h TPI
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraha
m
Mer
g
e "Merge bra
n
ch 're
l
ease-2018' in
t
o
ma
s
t
e
r"
commit
|
commitdiff
|
tree
2018-02-06
Ma
r
k Abraham
Pr
e
ve
n
t log fil
e
e
nergy ave
r
age pri
n
ting dividing by
.
.
.
commit
|
commitdiff
|
tree
2018-02-02
A
l
eksei
Iupinov
Don't print
impossible
C
UDA
v
ersi
o
n
n
umbers in absence
.
.
.
commit
|
commitdiff
|
tree
2018-02-01
Paul B
a
u
e
r
Add information for
n
2
t
f
ile
format
commit
|
commitdiff
|
tree
2018-01-27
Mark Abraham
R
emove unused declaration
commit
|
commitdiff
|
tree
2018-01-25
M
ark Abra
h
a
m
Rem
o
ve u
n
use
d
fields of t_c
o
mmrec
commit
|
commitdiff
|
tree
2018-01-25
Mark Abra
h
a
m
Reduced
i
nc
l
udes of
co
m
mon
head
e
rs in headers
commit
|
commitdiff
|
tree
2018-01-25
M
a
r
k
Abra
h
am
Removed mdrun -mul
t
i
commit
|
commitdiff
|
tree
2018-01-24
Mark A
b
raham
C
h
a
n
ge multi-sim tests to use -multid
i
r
commit
|
commitdiff
|
tree
2018-01-24
Mark
A
braham
R
e
mov
e
gmx_inlin
e
commit
|
commitdiff
|
tree
2018-01-24
Mark A
b
raham
T
e
ach include sorter to ignore
c
m
ak
e
-test fi
l
es
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Move Win
d
o
w
s icc confi
g
to post-sub
m
it te
s
ting
commit
|
commitdiff
|
tree
2018-01-24
Mark
A
braham
Replace gmx_bool with
boo
l
i
n
bitmask funct
i
ons
commit
|
commitdiff
|
tree
2018-01-23
Mark A
b
raham
Remove support for
i
mplici
t
solvation
commit
|
commitdiff
|
tree
2018-01-23
Mark
A
b
r
a
h
am
Remove
to
p
ology support f
o
r
impli
c
it
solvatio
n
commit
|
commitdiff
|
tree
2018-01-23
Alek
s
ei I
u
p
i
nov
Test
PME CPU/GPU wit
h
w
a
l
l
s and box scaling
commit
|
commitdiff
|
tree
2018-01-23
Aleksei Iupinov
W
rap th
e
PME testing
l
o
o
p i
n
a method for exte
n
s
i
bility
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
Preliminary c
l
e
a
n
up before rem
o
ving
i
fdef cplusplus
commit
|
commitdiff
|
tree
2018-01-19
A
l
eksei Iup
i
nov
Add a de
a
th tes
t
for the duplicate input
r
ec keys checki
n
g
commit
|
commitdiff
|
tree
2018-01-19
Mark Abrah
a
m
Merge
"
M
e
rge branch 'release-2018
'
into
m
aster"
commit
|
commitdiff
|
tree
2018-01-19
Aleksei Iup
i
nov
Renam
e
cla
s
s BiasRe
a
der t
o
s
t
ruct Bia
s
Outp
u
tSet
u
p
commit
|
commitdiff
|
tree
2018-01-19
M
a
r
k Abraham
A
dd dev-guid
e
docs for automatic
up
d
ate
of
r
eg
r
e
ssiontes
t
s
commit
|
commitdiff
|
tree
2018-01-19
A
leksei Iupin
o
v
M
a
ke th
e
refer
e
n
ce d
a
ta variabl
e
s local in GetIr
T
e
st
commit
|
commitdiff
|
tree
2018-01-19
Mark
A
braham
Fix
e
s
for is
s
ues found b
y
clang 6
commit
|
commitdiff
|
tree
2018-01-18
Ma
r
k Abr
a
ham
R
e
mo
v
e suppor
t
for B
l
ueGene
commit
|
commitdiff
|
tree
2018-01-18
Berk Hess
F
i
x
COMM remo
v
al on part of the sys
t
em
commit
|
commitdiff
|
tree
2018-01-18
Paul Bau
e
r
A
d
d contributi
o
n i
n
f
o
rmation
t
o webpag
e
commit
|
commitdiff
|
tree
2018-01-17
Aleksei
Iup
i
nov
Fix box
s
caling in PM
E
mixed
mo
d
e
commit
|
commitdiff
|
tree
2018-01-17
Berk Hess
Re-en
a
ble
G
PU
w
it
h
w
alls and
1
energy gr
o
u
p
commit
|
commitdiff
|
tree
2018-01-16
Mark
A
braham
Merge "Merge release
-
2
018 into maste
r
"
commit
|
commitdiff
|
tree
2018-01-16
Roland
Schulz
Merg
e
r
elease-2018 in
t
o master
commit
|
commitdiff
|
tree
2018-01-16
Berk
H
es
s
Avoid md
r
un echoi
n
g "N
o
o
p
tion -m
u
l
ti"
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
B
ump
e
d version for nex
t
patch
release
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
V
e
rsion 2018
commit
|
commitdiff
|
tree
2018-01-11
Mark
Abra
h
am
Anno
u
nce in
user log files that fea
t
u
r
es
a
re deprecated
.
commit
|
commitdiff
|
tree
2018-01-11
Rol
a
nd Schulz
F
ix GMX_ENABLE_AVX
5
12_TESTS b
e
ing interna
l
commit
|
commitdiff
|
tree
2018-01-10
M
a
rk A
b
ra
h
a
m
Fix auto
m
ated
G
PU
I
D assignment
commit
|
commitdiff
|
tree
2018-01-10
Szilárd P
á
ll
User guide updates to GPU s
e
c
tion
commit
|
commitdiff
|
tree
2018-01-10
S
z
ilárd
P
áll
Rele
a
se note
s
tweaks
commit
|
commitdiff
|
tree
2018-01-10
M
a
rk Abraham
Add
r
e
l
ease n
o
tes to s
o
urce repo
commit
|
commitdiff
|
tree
2018-01-10
E
rik L
i
n
dahl
Improve pdb2gm
x
for nonst
a
ndar
d
r
esidue typ
e
s
commit
|
commitdiff
|
tree
2018-01-10
Szilár
d
Páll
Install guide u
p
dates
commit
|
commitdiff
|
tree
2018-01-10
Szilár
d
Pál
l
Environment variable docs m
a
intenance
commit
|
commitdiff
|
tree
2018-01-10
A
l
eksei
I
upinov
Do not
p
r
i
nt PME count
e
r
brea
k
down
if
i
t
'
s empty
commit
|
commitdiff
|
tree
2018-01-10
Mark
A
braham
Han
d
le erroneo
u
s co
m
mand line args be
t
ter
commit
|
commitdiff
|
tree
2018-01-10
Eri
k
Lindahl
Cla
r
ifi
e
d gmx rms
f
documen
t
atio
n
commit
|
commitdiff
|
tree
2018-01-09
Mark
A
br
a
ham
Cl
e
an up
u
s
e
r guid
e
for releas
e
commit
|
commitdiff
|
tree
2018-01-09
Mark A
b
raham
M
e
r
ge branch release-2016 i
n
to release-2018
commit
|
commitdiff
|
tree
2018-01-09
Be
r
k Hess
Do not t
u
rn on DLB at rep
l
ica exchange
commit
|
commitdiff
|
tree
2018-01-04
Mark Abraham
Merge br
a
n
c
h
r
e
lease-2018
commit
|
commitdiff
|
tree
2018-01-04
Erik L
i
ndahl
I
m
p
l
eme
n
t change
s
for CMake policy 0068
commit
|
commitdiff
|
tree
2018-01-04
Mark
Abraha
m
Add test
config of GPU bu
i
ld on slave without GPU
commit
|
commitdiff
|
tree
2018-01-04
Pau
l
B
a
u
e
r
Fix gmx msd
w
h
e
n using COM remov
a
l an
d
molecules
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Fix index error in gmx chi
commit
|
commitdiff
|
tree
2018-01-03
Pau
l
Bauer
Cor
r
ect dihedral restraint s
e
ction in Manual
commit
|
commitdiff
|
tree
2018-01-03
E
rik
Lindahl
Avoid
FTZ triggering s
i
md test failures
commit
|
commitdiff
|
tree
2018-01-02
Eri
k
Lindahl
Fi
x
OpenCL c
o
mpiles on Ma
c
O
S
commit
|
commitdiff
|
tree
2018-01-02
E
rik Li
n
da
h
l
Improve
m
an
u
a
l
fro
m
commen
t
s by
G
a
n
g Liu
commit
|
commitdiff
|
tree
2018-01-02
Erik
L
indahl
Make
it expli
c
it t
h
at time uni
t
s apply to begin/
e
n
d
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
Erik Lind
a
hl
Don't require matching names b
e
tween rtp and tdb
f
i
l
e
s
commit
|
commitdiff
|
tree
2018-01-02
Er
i
k Li
n
d
ahl
D
on't wri
t
e
r
eference pu
l
l gro
u
p 0 to log
commit
|
commitdiff
|
tree
2017-12-30
Mark
Abra
h
am
First relea
s
e c
a
n
d
idate for versi
o
n 2018
commit
|
commitdiff
|
tree
2017-12-26
Er
i
k
L
indahl
Fix bu
i
ld
s
o
n
ARM & clarify
(
ARM) G
P
U support
commit
|
commitdiff
|
tree
2017-12-22
Mark
A
br
a
ham
M
erge
branch release-2016 into release-2018
commit
|
commitdiff
|
tree
2017-12-21
Mark A
b
rah
a
m
Mer
g
e branc
h
r
ele
a
s
e-5-1 into
r
elease-2016
commit
|
commitdiff
|
tree
2017-12-21
Mark A
b
raham
Bump minor vers
i
o
n
f
or th
e
ore
t
i
cal ne
w
r
e
l
e
ase
commit
|
commitdiff
|
tree
2017-12-21
Pascal Merz
Docum
e
ntation and fixes f
o
r phy
s
i
c
al validation
commit
|
commitdiff
|
tree
2017-12-21
Mark A
b
raham
U
p
dat
e
double-precision te
s
t
c
onfig
u
rations
commit
|
commitdiff
|
tree
2017-12-21
Roland Schulz
Update c
h
e
c
ks
for BuildOwnFFT
commit
|
commitdiff
|
tree
2017-12-20
Mark
Abraha
m
Us
e
ne
w
d
efaultR
e
a
lTolera
n
ce()
t
o stabilise some tests
commit
|
commitdiff
|
tree
2017-12-20
Mark Abraham
Merge "Merge branch release-2016 into release-
2
018
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Mark Abraha
m
Merge br
a
nch release-201
6
into release-2018
commit
|
commitdiff
|
tree
2017-12-19
Mark A
b
raham
Third
b
eta
r
e
l
e
as
e
of 2
0
18
commit
|
commitdiff
|
tree
2017-12-19
Mark Abraham
Fi
x
table tests
and
i
m
prove table construction
commit
|
commitdiff
|
tree
2017-12-19
Be
r
k H
e
ss
Mak
e
oversub
s
cript
i
on warni
n
g consistent
commit
|
commitdiff
|
tree
2017-12-19
Carsten Kutzner
Fix
e
lectric f
i
el
d
.
mdp documentation
commit
|
commitdiff
|
tree
2017-12-19
Erik Lindahl
Use r
e
du
c
ed default tolerances
for
t
p
x compariso
n
commit
|
commitdiff
|
tree
2017-12-18
Roland Schulz
Fix c
m
ake error with emacs
lock fil
e
s in plac
e
commit
|
commitdiff
|
tree
2017-12-17
Roland Schulz
Change
a
vx_12
8
_fma
b
ui
l
d
to do
u
ble
commit
|
commitdiff
|
tree
2017-12-17
Rol
a
nd Sch
u
lz
Support S
i
md4N for SimdRealWidth<4
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindahl
Fix PBC error in gmx_
s
patia
l
commit
|
commitdiff
|
tree
2017-12-14
Mark Abra
h
am
M
e
r
ge "Merge
b
ra
n
c
h
rele
a
se-2016 into
r
elease-
2
0
1
8
.
.
.
commit
|
commitdiff
|
tree
2017-12-12
Eri
k
Lin
d
ahl
D
isallow ascii formats fo
r
gmx trjcat
commit
|
commitdiff
|
tree
2017-12-12
Mar
k
Abraham
Im
p
rove
g
r
ompp missing-parameters erro
r
message
commit
|
commitdiff
|
tree
2017-12-12
Mark Abraham
Merge
branch rel
e
ase-2016 into rel
e
a
se-2018
commit
|
commitdiff
|
tree
2017-12-11
Ma
r
k Abraham
Second be
t
a re
l
ea
s
e
o
f
201
8
commit
|
commitdiff
|
tree
2017-12-11
Erik Linda
h
l
Re
m
ove duplicated lines fr
o
m OPLS ffb
o
nded
.
itp
commit
|
commitdiff
|
tree
2017-12-11
Roland Sch
u
lz
Replace intrinsic with
i
nline asm
f
or AVX
5
12 unit t
e
st
commit
|
commitdiff
|
tree
next