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Break apart update_constraints
2018-01-24
Mark Abrah
a
m
C
ha
n
ge mu
l
ti-sim tests
to use -m
u
ltidir
commit
|
commitdiff
|
tree
2018-01-24
Mark
A
b
r
aham
Remo
v
e gmx_
i
nl
i
ne
commit
|
commitdiff
|
tree
2018-01-24
Mark
Abraham
Teach
i
nclude so
r
te
r
to ignore cmake-t
e
s
t fil
e
s
commit
|
commitdiff
|
tree
2018-01-24
Mark Ab
r
aham
M
ove Windows
i
c
c config to
p
ost-submit testin
g
commit
|
commitdiff
|
tree
2018-01-24
Mark Abra
h
am
Replace gmx
_
bool with boo
l
in bitmask functions
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
R
emove support for
impl
i
ci
t
s
o
lvation
commit
|
commitdiff
|
tree
2018-01-23
M
ark Abraham
Remove to
p
olog
y
s
upport for impli
c
it so
l
vation
commit
|
commitdiff
|
tree
2018-01-23
A
l
e
k
s
e
i
Iupinov
Test PME CP
U
/GPU with
w
alls and
box
s
caling
commit
|
commitdiff
|
tree
2018-01-23
A
leksei Iupin
o
v
Wrap t
h
e PME tes
t
in
g
loop i
n
a
m
ethod for extensibil
i
ty
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
Preliminary cle
a
n
u
p before removing
i
fdef cpluspl
u
s
commit
|
commitdiff
|
tree
2018-01-19
A
leksei Iupin
o
v
A
dd
a death tes
t
for t
h
e duplica
t
e inp
u
trec keys checking
commit
|
commitdiff
|
tree
2018-01-19
Mark Abr
a
ham
Merge
"
Merge
b
ranch 'release
-
2018' into ma
s
ter"
commit
|
commitdiff
|
tree
2018-01-19
A
l
eksei Iupinov
R
e
na
m
e c
l
ass Bia
s
Reader t
o
st
r
u
ct BiasOutputSet
u
p
commit
|
commitdiff
|
tree
2018-01-19
Mark
Abraham
A
d
d dev-guid
e
docs for automatic
u
pdate o
f
regression
t
ests
commit
|
commitdiff
|
tree
2018-01-19
A
l
eksei Iupinov
Make the reference d
a
t
a
varia
b
les l
o
cal in G
e
tIrTest
commit
|
commitdiff
|
tree
2018-01-19
Mar
k
A
braham
Fixes fo
r
issues found by clang 6
commit
|
commitdiff
|
tree
2018-01-18
Mark
A
braham
Rem
o
ve support for BlueGene
commit
|
commitdiff
|
tree
2018-01-18
Berk He
s
s
Fix C
O
MM removal on part o
f
the system
commit
|
commitdiff
|
tree
2018-01-18
Paul Bauer
Add
contribution
i
nformation to webpage
commit
|
commitdiff
|
tree
2018-01-17
Aleksei Iupinov
Fix box scaling in P
M
E
mixed
mode
commit
|
commitdiff
|
tree
2018-01-17
Berk Hess
R
e
-enable GPU with wall
s
an
d
1
energy grou
p
commit
|
commitdiff
|
tree
2018-01-16
M
ark
Abraham
Merge
"
M
e
rge r
e
lease-2018 into master"
commit
|
commitdiff
|
tree
2018-01-16
Roland Schulz
Merge release-2018
i
n
t
o
master
commit
|
commitdiff
|
tree
2018-01-16
Berk H
e
ss
Avoi
d
mdr
u
n
e
choing "
N
o
o
pti
o
n -multi"
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
Bumped version
for next
patch re
l
ea
s
e
commit
|
commitdiff
|
tree
2018-01-11
Ma
r
k Abraham
Version 2018
commit
|
commitdiff
|
tree
2018-01-11
Mar
k
A
braham
Announce i
n
user l
o
g
fil
e
s tha
t
features
a
re deprecat
e
d
.
commit
|
commitdiff
|
tree
2018-01-11
Roland Schulz
Fix
GMX_ENABLE
_
A
V
X512_
T
E
S
TS b
e
ing internal
commit
|
commitdiff
|
tree
2018-01-10
Mark Ab
r
aham
Fix automated GPU ID assignme
n
t
commit
|
commitdiff
|
tree
2018-01-10
Szilárd
P
á
ll
User guide up
d
a
t
es to GPU section
commit
|
commitdiff
|
tree
2018-01-10
Szi
l
árd Páll
Release notes tweaks
commit
|
commitdiff
|
tree
2018-01-10
Mark Abra
h
am
Add
r
e
l
ease
n
otes to so
u
rce repo
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
I
m
prov
e
p
db2g
m
x f
o
r
nonstandard resi
d
u
e
types
commit
|
commitdiff
|
tree
2018-01-10
Sz
i
lárd
P
áll
Ins
t
all guide updates
commit
|
commitdiff
|
tree
2018-01-10
S
zilárd Páll
En
v
ir
o
n
ment variable docs m
a
inte
n
an
c
e
commit
|
commitdiff
|
tree
2018-01-10
Aleksei Iupi
n
ov
Do not print PM
E
c
ou
n
ter breakdo
w
n
if it's empty
commit
|
commitdiff
|
tree
2018-01-10
M
ark Abraham
Ha
n
dle er
r
oneous comman
d
line args b
e
t
ter
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
Cla
r
ified gmx r
m
sf
d
o
cumentation
commit
|
commitdiff
|
tree
2018-01-09
M
ark Abrah
a
m
C
lean up user guide for release
commit
|
commitdiff
|
tree
2018-01-09
Mark
A
b
r
aham
Merge branch release-2
0
16 into release-2018
commit
|
commitdiff
|
tree
2018-01-09
B
erk Hess
Do not turn on D
L
B at r
e
pl
i
ca exchange
commit
|
commitdiff
|
tree
2018-01-04
M
a
r
k Abra
h
am
M
e
rge branch rel
e
a
s
e-20
1
8
commit
|
commitdiff
|
tree
2018-01-04
Erik Linda
h
l
Imp
l
ement change
s
for CMa
k
e
polic
y
0068
commit
|
commitdiff
|
tree
2018-01-04
Mark Abraham
A
dd t
e
st config of GPU buil
d
on slave w
i
thout GPU
commit
|
commitdiff
|
tree
2018-01-04
Paul Bau
e
r
Fix gmx ms
d
when
using C
O
M removal a
n
d molecul
e
s
commit
|
commitdiff
|
tree
2018-01-03
E
r
ik Lindahl
Fi
x
index er
r
or in gmx chi
commit
|
commitdiff
|
tree
2018-01-03
Pa
u
l Ba
u
er
Correct d
i
h
edral r
e
straint sectio
n
in Manual
commit
|
commitdiff
|
tree
2018-01-03
Erik Lind
a
h
l
Avo
i
d FTZ trigg
e
ri
n
g simd test
failures
commit
|
commitdiff
|
tree
2018-01-02
E
rik Lindahl
Fix OpenCL co
m
piles on Mac OS
commit
|
commitdiff
|
tree
2018-01-02
Erik
L
i
ndah
l
Imp
r
ove manua
l
from
co
m
men
t
s by Ga
n
g Liu
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Make
it
e
xplicit that time u
n
its a
p
ply to begin/end
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Don'
t
requ
i
re mat
c
hing nam
e
s betwee
n
rtp a
n
d
tdb fi
l
es
commit
|
commitdiff
|
tree
2018-01-02
Eri
k
Lindahl
Don'
t
write refe
r
ence pull group 0 to
log
commit
|
commitdiff
|
tree
2017-12-30
M
a
rk Abraham
First release ca
n
didate for v
e
rsion 2018
commit
|
commitdiff
|
tree
2017-12-26
Er
i
k
Lindahl
Fix builds
on
A
RM & clarify (ARM) G
P
U
support
commit
|
commitdiff
|
tree
2017-12-22
Mark Abraham
Me
r
ge branch release-201
6
into release-2
0
18
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Merge branch
r
elease-5-1 into
rele
a
se-2016
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
B
ump minor
v
ersion for
t
heoretica
l
new re
l
e
ase
commit
|
commitdiff
|
tree
2017-12-21
Pas
c
al Merz
Documentat
i
o
n
and
f
i
xes for phys
i
c
al valid
a
ti
o
n
commit
|
commitdiff
|
tree
2017-12-21
Ma
r
k Abrah
a
m
Upd
a
te dou
b
l
e
-precis
i
on test
configuration
s
commit
|
commitdiff
|
tree
2017-12-21
Roland Schul
z
U
p
date
checks for BuildOwnFFT
commit
|
commitdiff
|
tree
2017-12-20
Ma
r
k
Abr
a
ham
U
se
n
ew defa
u
ltReal
T
olerance(
)
to st
a
b
ilise
some tes
t
s
commit
|
commitdiff
|
tree
2017-12-20
Mark
A
braham
Merge "M
e
rge branch release-
2
016
i
nt
o
rele
a
se-201
8
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Mark
A
braha
m
M
e
rge br
a
nch release-20
1
6
into release-20
1
8
commit
|
commitdiff
|
tree
2017-12-19
Mark Abraham
Third beta
release o
f
2
0
18
commit
|
commitdiff
|
tree
2017-12-19
Mar
k
Abraham
Fix table tes
t
s an
d
improve table constructio
n
commit
|
commitdiff
|
tree
2017-12-19
Berk Hess
Make
o
versubs
c
r
iption
war
n
ing consistent
commit
|
commitdiff
|
tree
2017-12-19
Cars
t
en
Kutzner
F
i
x
electric field
.
mdp doc
u
m
e
ntation
commit
|
commitdiff
|
tree
2017-12-19
Er
i
k Lindahl
Use
r
educed
default
t
o
lerances for tp
x
compar
i
son
commit
|
commitdiff
|
tree
2017-12-18
R
o
land Schulz
Fix cmak
e
error with e
m
acs lock files in plac
e
commit
|
commitdiff
|
tree
2017-12-17
Roland Sc
h
ulz
Change av
x
_128_fma build to double
commit
|
commitdiff
|
tree
2017-12-17
R
ol
a
nd Schulz
Suppor
t
Simd4N for
S
i
mdRealWidth<4
commit
|
commitdiff
|
tree
2017-12-14
Erik
L
indahl
Fix PBC error in gmx
_
s
pati
a
l
commit
|
commitdiff
|
tree
2017-12-14
Mark Abrah
a
m
Merge "Merge branch rele
a
se-2016 into release-2018
.
.
.
commit
|
commitdiff
|
tree
2017-12-12
Erik Li
n
dahl
Disa
l
low ascii forma
t
s
for gmx trjc
a
t
commit
|
commitdiff
|
tree
2017-12-12
Mark
Abraham
Improve grompp
missing-parameters e
r
ror message
commit
|
commitdiff
|
tree
2017-12-12
Mark Abraham
Merge branch rele
a
se-2016
into
r
e
l
ease-2018
commit
|
commitdiff
|
tree
2017-12-11
Mark Abr
a
ham
S
e
con
d
b
eta r
e
l
e
ase o
f
2
0
18
commit
|
commitdiff
|
tree
2017-12-11
Erik
L
indahl
Remove du
p
l
i
cated lines f
r
om OPLS
ff
b
onded
.
itp
commit
|
commitdiff
|
tree
2017-12-11
Roland Schu
l
z
Replace intrin
s
ic
w
ith
i
n
l
ine asm
fo
r
AVX512 unit test
commit
|
commitdiff
|
tree
2017-12-11
Erik
L
indahl
Don't
w
arn about NVM
L
clocks that are at max
commit
|
commitdiff
|
tree
2017-12-11
Berk Hess
Add
g
rom
p
p note for PR pcou
p
l
e
+ position restrai
n
ts
commit
|
commitdiff
|
tree
2017-12-10
Erik Lindahl
Re
v
ert "Disable default-on NVM
L
suppor
t
in CMake
"
commit
|
commitdiff
|
tree
2017-12-07
E
rik Lindahl
Added cool q
u
ote fr
o
m
V
iveca'
s
defense
commit
|
commitdiff
|
tree
2017-12-07
Rol
a
nd Schulz
Fix AWH
t
e
st accuracy
commit
|
commitdiff
|
tree
2017-12-07
Berk Hess
C
h
oose faste
r
nbn
x
n SIMD kernels on AMD Zen
commit
|
commitdiff
|
tree
2017-12-07
R
o
land Schulz
Fix exp test for ICC in dou
b
le
commit
|
commitdiff
|
tree
2017-12-07
Roland
S
c
hulz
Fix Rel
W
i
t
hAs
s
ert
with ICC
commit
|
commitdiff
|
tree
2017-12-07
Aleksei Iupino
v
Relaxed precision in spline interpolation
t
e
sts
commit
|
commitdiff
|
tree
2017-12-06
Szilárd
Pá
l
l
I
m
plement alternati
n
g
GPU wait
commit
|
commitdiff
|
tree
2017-12-05
Aleksei Iupinov
D
o not acce
p
t unsupp
o
r
ted
c
o
m
binati
o
n "-pme cpu -pmefft
.
.
.
commit
|
commitdiff
|
tree
2017-12-05
Ro
l
and
S
chulz
Fix Array
R
ef<SimdDI
n
t32> for SSE/AVX12
8
commit
|
commitdiff
|
tree
2017-12-05
Mark Abrah
a
m
Update te
s
ti
n
g to incl
u
de
c
m
a
ke
3
.
1
0
.
0
commit
|
commitdiff
|
tree
2017-12-05
Magnus Lundborg
SIMD ac
c
e
lerate
d
Urey
-
Bradley
commit
|
commitdiff
|
tree
2017-12-05
Berk He
s
s
Fix DD
exact continuatio
n
bug
commit
|
commitdiff
|
tree
2017-12-04
M
a
r
k
Abraham
Fix
f
ree_gpu
commit
|
commitdiff
|
tree
2017-12-04
M
ark
A
braham
Merge bran
c
h release-
2
016
i
nto release-2
0
18
commit
|
commitdiff
|
tree
2017-12-04
Berk Hess
U
pdate mdrun si
g
nal
hel
p
text
commit
|
commitdiff
|
tree
2017-12-04
Berk Hess
Only st
o
p at n
s
tlist steps w
i
th -repr
o
d
commit
|
commitdiff
|
tree
2017-12-04
Erik Lindah
l
Fix com
p
ilat
i
on
i
s
sues
for AVX-
5
12
commit
|
commitdiff
|
tree
next