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Correct dihedral restraint section in Manual
2018-01-03
P
aul Bauer
Cor
r
ect dihe
d
ral re
s
traint
se
c
tion in
M
anual
commit
|
commitdiff
|
tree
2018-01-03
Erik L
i
ndahl
Avoi
d
F
TZ tr
i
ggerin
g
s
i
md t
e
st failures
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Fix
O
penCL compi
l
es on Ma
c
OS
commit
|
commitdiff
|
tree
2018-01-02
Er
i
k L
i
ndahl
Im
p
rove manual from comments by G
a
ng Liu
commit
|
commitdiff
|
tree
2018-01-02
Eri
k
L
i
ndahl
Make it explicit t
h
at time units apply to begin/end
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
Erik
L
inda
h
l
Don't require m
a
tching names betwe
e
n rtp a
n
d tdb files
commit
|
commitdiff
|
tree
2018-01-02
Er
i
k Lind
a
hl
Don't wri
t
e
refere
n
c
e
p
u
l
l gr
o
u
p
0
to log
commit
|
commitdiff
|
tree
2017-12-30
Mark Abrah
a
m
F
i
rs
t
release
c
andidate for v
e
rsion
2
0
18
commit
|
commitdiff
|
tree
2017-12-26
Eri
k
Lindah
l
F
i
x builds on A
R
M
&
clarif
y
(ARM) GP
U
s
u
p
port
commit
|
commitdiff
|
tree
2017-12-22
Mar
k
A
b
rah
a
m
Merg
e
b
ra
n
ch release-201
6
into release-2018
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Me
r
ge branch relea
s
e-5-1 into release
-
2016
commit
|
commitdiff
|
tree
2017-12-21
M
a
rk Abrah
a
m
Bump m
i
nor versio
n
f
or th
e
oretic
a
l new release
commit
|
commitdiff
|
tree
2017-12-21
Pascal
M
erz
D
o
cumentation and fixes
f
or physical vali
d
ation
commit
|
commitdiff
|
tree
2017-12-21
Mark Abr
a
ham
Update double-preci
s
ion
t
est configurations
commit
|
commitdiff
|
tree
2017-12-21
Roland Schulz
Upd
a
te chec
k
s for
B
uildOwnFFT
commit
|
commitdiff
|
tree
2017-12-20
Mark
A
b
r
ah
a
m
Use new
d
efaultRea
l
Tolerance() t
o
s
tabilis
e
some tests
commit
|
commitdiff
|
tree
2017-12-20
Ma
r
k Abraham
Mer
g
e "Merge branch release-
2
016 into rel
e
ase-2
0
1
8
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Mark Abr
a
ham
Merge b
r
anch rel
e
a
s
e-201
6
i
nto release-2018
commit
|
commitdiff
|
tree
2017-12-19
Mark Ab
r
aham
Third b
e
ta rele
a
se of 201
8
commit
|
commitdiff
|
tree
2017-12-19
Mark Abrah
a
m
Fix table te
s
t
s
a
n
d
improve table construction
commit
|
commitdiff
|
tree
2017-12-19
Berk
H
ess
Make oversubscription wa
r
ning consistent
commit
|
commitdiff
|
tree
2017-12-19
Carsten Kutzne
r
Fix
e
lectri
c
field
.
mdp
d
ocumen
t
ation
commit
|
commitdiff
|
tree
2017-12-19
E
rik Lindahl
U
s
e reduced defa
u
lt t
o
l
e
rances for
tpx comparison
commit
|
commitdiff
|
tree
2017-12-18
R
o
l
a
nd S
c
h
ul
z
Fix cmake err
o
r w
i
th emacs lock
f
iles
in place
commit
|
commitdiff
|
tree
2017-12-17
R
oland
Schulz
Ch
a
nge avx_128_fma b
u
ild to
d
ouble
commit
|
commitdiff
|
tree
2017-12-17
Rol
a
nd Schu
l
z
Sup
p
ort Si
m
d4N for
SimdRealWidth<4
commit
|
commitdiff
|
tree
2017-12-14
E
rik
L
indahl
Fix PBC error in g
m
x
_
spatial
commit
|
commitdiff
|
tree
2017-12-14
M
a
rk Abraham
Merge "Merge branch relea
s
e-2016
i
nto r
e
lease-2018
.
.
.
commit
|
commitdiff
|
tree
2017-12-12
Erik Lindahl
Disallow ascii formats for gm
x
trj
c
at
commit
|
commitdiff
|
tree
2017-12-12
Mark
Abraham
I
m
p
r
ov
e
gromp
p
m
is
s
ing
-
parameters error me
s
sage
commit
|
commitdiff
|
tree
2017-12-12
Mark Abraham
M
e
rg
e
branch r
e
lease-2016 into release-201
8
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Second b
e
ta release of 201
8
commit
|
commitdiff
|
tree
2017-12-11
Erik Lindahl
Remove duplicated l
i
n
es from
O
PLS
ffb
o
nded
.
itp
commit
|
commitdiff
|
tree
2017-12-11
Roland Schulz
Repla
c
e intr
i
nsi
c
with
inline asm
for AVX512
u
nit
test
commit
|
commitdiff
|
tree
2017-12-11
Erik Lindahl
Do
n
't warn about NVML clocks
that are at max
commit
|
commitdiff
|
tree
2017-12-11
Berk Hess
Add g
r
ompp note fo
r
PR pcouple + p
o
sition restraints
commit
|
commitdiff
|
tree
2017-12-10
Erik Lindahl
R
e
vert
"Dis
a
ble default-on NVML support in CM
a
ke"
commit
|
commitdiff
|
tree
2017-12-07
E
r
ik Lindahl
Added cool quote from Viveca's defense
commit
|
commitdiff
|
tree
2017-12-07
Roland Sc
h
u
lz
Fix
A
WH te
s
t accuracy
commit
|
commitdiff
|
tree
2017-12-07
Berk Hess
Choose fas
t
e
r
n
b
nxn SIM
D
kernel
s
on AMD
Zen
commit
|
commitdiff
|
tree
2017-12-07
Roland Schulz
Fix exp
tes
t
f
o
r ICC in d
o
u
bl
e
commit
|
commitdiff
|
tree
2017-12-07
Roland Schulz
Fix RelW
i
th
A
ssert with I
C
C
commit
|
commitdiff
|
tree
2017-12-07
Alek
s
ei Iupinov
Relaxed precision
i
n
s
p
line
interpolatio
n
test
s
commit
|
commitdiff
|
tree
2017-12-06
Szilárd
P
áll
Implement altern
a
ting GPU w
a
it
commit
|
commitdiff
|
tree
2017-12-05
Al
e
ksei Iupin
o
v
Do not accept
u
nsuppor
t
ed combination "
-
pme cpu
-
pmefft
.
.
.
commit
|
commitdiff
|
tree
2017-12-05
Roland
Schulz
Fix
Array
R
ef<S
i
mdDInt32> for
SSE/AVX12
8
commit
|
commitdiff
|
tree
2017-12-05
Mark
Ab
r
aham
Update te
s
ting to include cmake 3
.
10
.
0
commit
|
commitdiff
|
tree
2017-12-05
Magnu
s
Lundborg
SIMD acce
l
erated Urey-Bradle
y
commit
|
commitdiff
|
tree
2017-12-05
Berk Hess
Fi
x
DD exact continuatio
n
bug
commit
|
commitdiff
|
tree
2017-12-04
Mark
A
brah
a
m
Fix fre
e
_gpu
commit
|
commitdiff
|
tree
2017-12-04
Mark Abrah
a
m
Merge branch release-2016
i
n
to re
l
ease-
2
0
1
8
commit
|
commitdiff
|
tree
2017-12-04
Berk Hess
Update mdrun signal he
l
p t
e
xt
commit
|
commitdiff
|
tree
2017-12-04
B
e
r
k Hess
Only
s
top at
nstlist step
s
with -repr
o
d
commit
|
commitdiff
|
tree
2017-12-04
Erik Lind
a
hl
F
ix compilation
issues for AVX
-
512
commit
|
commitdiff
|
tree
2017-11-28
Mark Abraham
GROMACS 2018 fir
s
t beta
r
elease
commit
|
commitdiff
|
tree
2017-11-28
Berk
He
s
s
Refactor
n
bnx
n
exclusion
s
etting
commit
|
commitdiff
|
tree
2017-11-28
E
rik Linda
h
l
Improve
s
tatus message
s
for S
I
MD check
s
commit
|
commitdiff
|
tree
2017-11-27
Szil
á
rd
P
áll
Time F
F
T/gather i
n
mi
x
ed mode
commit
|
commitdiff
|
tree
2017-11-27
Al
e
k
sei
Iupino
v
Disabl
e
failing separat
e
PME rank tests
commit
|
commitdiff
|
tree
2017-11-27
Paul Bauer
A
dd
G
P
U task informat
i
on to user
-
guide
commit
|
commitdiff
|
tree
2017-11-24
Aleksei
Iu
p
inov
Enabl
e
sepa
r
a
te PME GPU
rank
commit
|
commitdiff
|
tree
2017-11-24
Aleksei
I
upi
n
ov
Activat
e
m
i
xed mode of PME on
GPU
commit
|
commitdiff
|
tree
2017-11-24
Szilárd Páll
Add GPU sharin
g
post-submit
config
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraham
U
pda
t
e devel
o
per guide
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraham
Ac
t
ivate PME on
G
PU
s
commit
|
commitdiff
|
tree
2017-11-24
A
l
eks
e
i Iupinov
Remove outdated (already implemente
d
)
pinning TO
D
O
commit
|
commitdiff
|
tree
2017-11-24
Mark Abr
a
ham
A
dd PME integr
a
tion
test
commit
|
commitdiff
|
tree
2017-11-24
Mark A
b
ra
h
am
Extend task assignment code
commit
|
commitdiff
|
tree
2017-11-24
Aleksei Iup
i
nov
Mention
gmx_install_hea
d
ers() in the
developer manu
a
l
commit
|
commitdiff
|
tree
2017-11-24
Al
e
k
s
ei Iu
p
inov
Make FFT real-space g
r
id use CUDA pinning for mixed
.
.
.
commit
|
commitdiff
|
tree
2017-11-24
Aleksei
I
upinov
Pin coo
r
dinates, forces
and
c
harg
e
s for PME on GPU
commit
|
commitdiff
|
tree
2017-11-22
Pas
c
al
Merz
Pro
o
f of concept:
P
hysic
a
l
val
i
da
t
ion suite
commit
|
commitdiff
|
tree
2017-11-21
Erik Li
n
dahl
S
e
p
arate SIMD f
l
ag detectio
n
from
manage
m
e
n
t
commit
|
commitdiff
|
tree
2017-11-21
Mark
A
braham
Support
p
inning in HostAllocator
commit
|
commitdiff
|
tree
2017-11-21
Viv
e
ca Li
n
dahl
Add f
o
rce correlati
o
n
to AWH
m
od
u
le
commit
|
commitdiff
|
tree
2017-11-21
Paul Bauer
First general addit
i
ons to th
e
documentatio
n
commit
|
commitdiff
|
tree
2017-11-19
Viveca
L
indahl
Add AW
H
s
e
ction to
manual
.
commit
|
commitdiff
|
tree
2017-11-19
Vi
v
eca Lindahl
Add AWH biasing module
+
t
e
sts
commit
|
commitdiff
|
tree
2017-11-17
Mark Abraha
m
Use HostAlloc
a
ti
o
nPolicy f
o
r chargeA
commit
|
commitdiff
|
tree
2017-11-17
Mark Abra
h
am
Add checkin
g
fun
c
tion for whether
a buf
f
er is
p
i
n
n
ed
commit
|
commitdiff
|
tree
2017-11-17
Mark
A
braham
Improve handling of PME G
P
U for
c
e b
u
ffer
commit
|
commitdiff
|
tree
2017-11-15
Aleksei Iupinov
Re
n
ame and
e
xpose "generic" GPU memory transfer f
u
nctions
commit
|
commitdiff
|
tree
2017-11-10
Mark Ab
r
aha
m
Impo
r
t cmake Modules/FindCUDA
.
c
make
commit
|
commitdiff
|
tree
2017-11-09
Alekse
i
Iupinov
Rename syn
c
hr
o
nous GPU tr
a
nsf
e
r
func
t
ions to ma
t
c
h
.
.
.
commit
|
commitdiff
|
tree
2017-11-09
Mark
Ab
r
aham
Prepar
e
d t
_
md
a
toms for using vector
commit
|
commitdiff
|
tree
2017-11-09
Mark Abraham
I
n
trod
u
ce HostAllocati
o
nPolic
y
commit
|
commitdiff
|
tree
2017-11-09
Roland Sc
h
ulz
ICC
s
houl
d
u
se ZM
M
i
f cod
e
anyhow uses ZMM
commit
|
commitdiff
|
tree
2017-11-07
Mark
A
bra
h
a
m
R
eform
gmx_pme_pp alloc an
d
use vec
t
or
commit
|
commitdiff
|
tree
2017-11-07
M
a
rk Abraham
I
ntroduce gmx
o
pencl
.
h
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraham
Test clang on ARM in night
l
y matrix
commit
|
commitdiff
|
tree
2017-11-07
Szilárd Páll
Add wallcycl
e
timer for th
e
PME GPU F red
u
ction
commit
|
commitdiff
|
tree
2017-11-07
Szilárd Páll
S
plit
off nbnxn G
P
U ti
m
i
n
g a
n
d sta
g
ing
r
ed
u
ction
commit
|
commitdiff
|
tree
2017-11-07
M
a
rk Abraham
I
m
prove PME incl
u
des
commit
|
commitdiff
|
tree
2017-11-07
S
zilárd Pá
l
l
De
d
up
l
icate CUDA an
d
OpenCL timer str
u
c
t
commit
|
commitdiff
|
tree
2017-11-06
David
van d
e
r
S
poel
Fixed che
c
k for water
in gen_vsite
.
cpp
commit
|
commitdiff
|
tree
2017-11-03
Mark Ab
r
aham
Merge "Merge
bran
c
h release-2016"
commit
|
commitdiff
|
tree
2017-11-02
D
av
i
d van der Spoel
N
e
w mdp input for
e
l
e
ctric fields
.
commit
|
commitdiff
|
tree
2017-11-02
A
l
eksei Iupinov
Replac
e
math
.
h
by cmath
i
n
c
ludes in
cpp files
commit
|
commitdiff
|
tree
2017-11-02
Mark Abraham
Merge branch
releas
e
-2
0
16
commit
|
commitdiff
|
tree
2017-11-01
Paul Baue
r
S
m
all change to LaT
e
X
manual
g
ene
r
ation
commit
|
commitdiff
|
tree
next