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Enable group-scheme SIMD kernels on recent AVX extensions
2017-09-07
Ma
r
k Abraham
En
a
ble gro
u
p
-
scheme SIMD ker
n
els on recent AVX extensions
commit
|
commitdiff
|
tree
2017-09-05
Christoph Jun
g
hans
S
upported
q
uiet tr
a
jectory-handling I/O
commit
|
commitdiff
|
tree
2017-09-05
Mark A
b
raha
m
Fixes for Solaris
commit
|
commitdiff
|
tree
2017-09-03
Mark Ab
r
ah
a
m
Fix c
o
mpiler
f
lags for us
i
n
g M
K
L
commit
|
commitdiff
|
tree
2017-09-03
Mark Ab
r
a
h
am
Merge br
a
nch release-5-1 into rel
e
ase-2016
commit
|
commitdiff
|
tree
2017-08-25
Mark Abraham
Fix fl
a
t-b
o
t
t
omed position restraints with multiple
.
.
.
commit
|
commitdiff
|
tree
2017-08-21
Mark Abraham
Fix compilat
i
o
n issues with ARM
S
IMD
commit
|
commitdiff
|
tree
2017-08-18
V
e
dran Miletić
I
m
p
r
ov
e
the "files not p
r
e
s
ent" error
m
essage
commit
|
commitdiff
|
tree
2017-08-15
D
a
vid van
d
er Spo
e
l
Worked around missing OpenMP i
m
plementation in or
i
res
.
commit
|
commitdiff
|
tree
2017-08-15
Mark Abraham
Merge branch release-5-1 in
t
o re
l
e
a
se-
2
0
1
6
commit
|
commitdiff
|
tree
2017-08-15
Jiri Kraus
CUD
A
9/Volta supp
o
rt
for the no
n
bond
e
d module
commit
|
commitdiff
|
tree
2017-08-15
Mark Abraham
F
i
x
va
l
ue of Ewald
shif
t
commit
|
commitdiff
|
tree
2017-08-06
Mark Abraham
Removed unused host-s
i
de allocation
code
commit
|
commitdiff
|
tree
2017-08-03
Berk Hess
Add
c
heck
for
nr
of orientation
r
e
stra
i
n
ts
commit
|
commitdiff
|
tree
2017-08-03
Berk
H
es
s
Fix bug
s
w
i
th orientation re
s
t
raints
commit
|
commitdiff
|
tree
2017-08-03
Carste
n
Kutzner
Added mi
s
sing
.
md
p
fil
e
documentation for the
e
nforce
d
.
.
.
commit
|
commitdiff
|
tree
2017-06-28
Mark Abraham
Fix specific
a
tion
f
or
gcc-6
commit
|
commitdiff
|
tree
2017-06-27
Mark Abraham
Minor imp
r
ovemen
t
s t
o
test
c
onf
i
gs
commit
|
commitdiff
|
tree
2017-06-12
B
erk Hess
Disabl
e
P
ME tuni
n
g wit
h
the gr
o
u
p scheme
commit
|
commitdiff
|
tree
2017-05-29
V
edran Miletić
Standardize use of
|Gr
o
m
a
c
s
| i
n
r
e
ST
d
o
cs
commit
|
commitdiff
|
tree
2017-05-26
Mark Abraham
Test invsixthroot function as
i
ntende
d
commit
|
commitdiff
|
tree
2017-05-15
Mark A
b
raham
Up
d
at
e
d use of gcc-
5
spe
c
ifiers
commit
|
commitdiff
|
tree
2017-05-14
Justin L
e
mk
u
l
C
larificat
i
ons to e
d
itcon
f
h
e
lp text
.
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Fix
f
orm
a
tting of MK
L
cmake docs
commit
|
commitdiff
|
tree
2017-04-19
Berk
Hess
Fix unu
s
ed SIMD P
M
E
table k
e
rnel
commit
|
commitdiff
|
tree
2017-04-17
Mark Ab
r
aham
Propo
s
e a post-submit matrix
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraham
Add secti
o
n
to user
g
u
i
d
e
for managing
s
imul
a
tions
commit
|
commitdiff
|
tree
2017-03-14
Mark A
b
r
aham
Bumped v
e
rsion to p
r
epare for next patch release
commit
|
commitdiff
|
tree
2017-03-13
M
a
r
k
Abraham
V
ersion 20
1
6
.
3
commit
|
commitdiff
|
tree
2017-03-13
Ake
S
andgren
F
ix tune_pme detec
t
ion of GPU
su
p
port
commit
|
commitdiff
|
tree
2017-03-13
Ake Sand
g
r
e
n
F
i
x spacing in
t
une_pm
e
call
t
o thr
e
a
d-mpi mdrun
commit
|
commitdiff
|
tree
2017-03-09
Szi
l
árd Páll
Fix
m
d
run han
g
i
n
g upon exit with
sep
P
ME ranks
commit
|
commitdiff
|
tree
2017-03-07
Mark Abraham
Fix
minor
i
s
s
ues i
n
gmx
t
r
a
j
-a
v
-af
commit
|
commitdiff
|
tree
2017-03-04
Dav
i
d van
der Spoel
Removes rogue
printin
g
to xvg file in gmx
m
in
d
ist
commit
|
commitdiff
|
tree
2017-03-04
Ma
r
k Abra
h
am
F
i
xes for xl compilers
13
.
1
.
5 on Pow
e
r8
commit
|
commitdiff
|
tree
2017-02-15
Mark A
b
raham
Mer
g
e branc
h
release-5-1
i
n
to release
-
2016
commit
|
commitdiff
|
tree
2017-02-10
Mark Abraham
Correct
e
d output of gm
x
do_dssp -sc
commit
|
commitdiff
|
tree
2017-02-07
Vedran M
i
letić
D
ocume
n
t running Cl
a
ng static analyzer manually
commit
|
commitdiff
|
tree
2017-02-07
Mark A
b
r
aham
Bumped
v
er
s
i
o
n
t
o prepare for
n
ex
t
patch r
e
lease
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
V
e
rsion 2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
B
erk Hess
Add mdp option check with decoupled modes
commit
|
commitdiff
|
tree
2017-02-05
Mark Abr
a
ha
m
Merge branch re
l
ease-5-1 into release-20
1
6
commit
|
commitdiff
|
tree
2017-01-31
Mar
k
Abraham
Merge bran
c
h
release-5-
1
into release-2016
commit
|
commitdiff
|
tree
2017-01-22
Mark
A
braham
F
i
xed gm
x
rmsf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-20
Berk Hess
Di
s
al
l
o
w
o
verwri
t
ing
of dihed
r
al type 9
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraha
m
S
t
o
p
t
rying to
u
se
o
bjdump --reloc on Mac
commit
|
commitdiff
|
tree
2017-01-03
Mark Abraham
Merge branch release
-
5-1 i
n
to release-2016
commit
|
commitdiff
|
tree
2016-12-20
Mark
A
b
raham
Corre
c
ted documentation abo
u
t
eigenvalue
h
an
d
ling
commit
|
commitdiff
|
tree
2016-12-10
Teem
u
Murtola
Build scrip
t
s
for imp
r
oved releas
e
w
orkflow
commit
|
commitdiff
|
tree
2016-12-09
Szilárd Páll
Turn off hwloc
support wh
e
n static lib found
commit
|
commitdiff
|
tree
2016-12-08
Teemu
M
urtola
Fi
x
p
o
ss
i
b
le memory
er
r
or with long selections
commit
|
commitdiff
|
tree
2016-12-07
Te
e
mu M
u
rtola
F
i
x
use o
f
position variables with plus/me
r
ge
commit
|
commitdiff
|
tree
2016-12-07
Mar
k
Abraham
F
ix memory h
a
n
dling in gmx
d
um
p
of T
N
G files
commit
|
commitdiff
|
tree
2016-12-05
Mark Abraham
Remove undue narrowing of in
t
eger
i
n TNG reading
commit
|
commitdiff
|
tree
2016-12-01
Mark Abraham
Fix minor trjc
o
nv bug
commit
|
commitdiff
|
tree
2016-11-16
Carsten
Ku
t
zner
I
ncreased th
e
d
e
fault reset
s
te
p
t
o
1500 in gm
x
tun
e
_pm
e
commit
|
commitdiff
|
tree
2016-11-08
Dan
H
orák
Fix x86
con
d
itional
commit
|
commitdiff
|
tree
2016-10-28
Mark Abrah
a
m
Bumped ve
r
s
i
on
to prepare for
nex
t
patch release
commit
|
commitdiff
|
tree
2016-10-28
M
a
r
k
A
braham
Versio
n
2016
.
1
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
DLB can now turn off, when slower
commit
|
commitdiff
|
tree
2016-10-28
Sz
i
lárd
P
áll
GPU-relate
d
additio
n
s to th
e
install/user guide
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
F
i
x DLB
t
iming wit
h
CUDA and
OpenCL
commit
|
commitdiff
|
tree
2016-10-27
Szilá
r
d Páll
Make -cl-f
a
st
-
rel
a
xed-ma
t
h
d
efault
commit
|
commitdiff
|
tree
2016-10-21
Mark Abraham
Update inst
a
ll guide
commit
|
commitdiff
|
tree
2016-10-18
Ma
r
k
Abraham
Fix SIMD suggestion for
V
MX
commit
|
commitdiff
|
tree
2016-10-12
Ber
k
H
ess
Fixed print bug
i
n gmx wh
a
m
commit
|
commitdiff
|
tree
2016-10-11
Ja
m
es
W
.
B
a
rnett
fix t
y
p
o
commit
|
commitdiff
|
tree
2016-10-07
Mark Abrah
a
m
Ad
d
scr
i
p
t
for Jenkins regressiontest
u
pdate job
commit
|
commitdiff
|
tree
2016-10-06
Carlo Camilloni
A
l
ways up
d
a
t
e mdatoms w
h
e
n
doing energy
m
inimisation
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraha
m
Merge branch rel
e
a
s
e-5-1 into
re
l
e
ase-2016
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraham
Replace
u
se of
d
e
precated rea
d
di
r
_r
commit
|
commitdiff
|
tree
2016-09-28
Joche
n
Hub
F
i
x
ed bug in gmx
wham for reading p
u
llx fil
e
s
.
commit
|
commitdiff
|
tree
2016-09-27
David van der Spoel
Fixed sc
r
ipt xp
l
or2gmx
.
pl to work
w
i
t
h GMXDATA
commit
|
commitdiff
|
tree
2016-09-08
Mark Abraham
Merge branc
h
release-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-09-08
Mark Ab
r
aham
Bumped
pa
t
c
h
n
umber to p
r
epare for
f
utur
e
5
.
1
.
5
relea
s
e
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Version 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Rem
o
v
ed
H
IS1 from
o
plsaa and
c
harmm definit
i
ons
commit
|
commitdiff
|
tree
2016-09-06
M
a
rk
Abraham
Work around glibc 2
.
23 with CUDA
commit
|
commitdiff
|
tree
2016-09-02
Be
r
k Hess
Fix Parrinell
o
-Rahma
n
with nstpcouple>1
commit
|
commitdiff
|
tree
2016-08-30
Berk Hess
M
a
ke virial reproducible
commit
|
commitdiff
|
tree
2016-08-15
M
a
r
k
Abraham
F
i
xes for BG/Q
pl
a
tform files and install
g
uide
commit
|
commitdiff
|
tree
2016-08-15
Ber
k
Hess
Reduce FE pair-list
m
emor
y
usage
commit
|
commitdiff
|
tree
2016-08-12
Mark
A
braham
Bump numbe
r
to prepa
r
e for
f
i
rst patch
r
e
lease
commit
|
commitdiff
|
tree
2016-08-04
Mark Abraham
Version 2
0
16
commit
|
commitdiff
|
tree
2016-08-03
David van der Spoel
T
h
ree new
quotes
.
commit
|
commitdiff
|
tree
2016-08-03
Vedran Mil
e
t
i
ć
Use o
n
l
y
legal characters in Open
C
L
c
ac
h
e
f
i
l
ename
commit
|
commitdiff
|
tree
2016-07-29
M
a
r
k Abraham
Improve handling of gmock and gcc6
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Merge
b
ranch releas
e
-5-1 into re
l
ease-2016
commit
|
commitdiff
|
tree
2016-07-29
David
van der S
p
oel
Fixes incorrect charges in OPLS/AA-L for HISD
and
HISE
commit
|
commitdiff
|
tree
2016-07-28
M
a
rk Abraham
A
d
d
t
oo
l
chain flags
f
or
S
S
E
2
c
o
mpila
t
ion
commit
|
commitdiff
|
tree
2016-07-21
Mark A
b
raham
B
u
mpe
d
patch number to pr
e
pare f
o
r future 5
.
1
.
4 re
l
ease
commit
|
commitdiff
|
tree
2016-07-14
Mark Abraham
Fi
x
issues with usin
g
in
t
for number of
s
teps
commit
|
commitdiff
|
tree
2016-07-13
M
a
r
k Abraham
Versi
o
n 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Mark
A
brah
a
m
Fix trr magic
n
umber reading
commit
|
commitdiff
|
tree
2016-07-11
Mark Abr
a
ham
Fix gmx mdrun -membed -nt
m
pi -1
commit
|
commitdiff
|
tree
2016-07-11
Erik Lin
d
ahl
Fix membed with p
a
r
t
ial rever
t
of 2
9
943
f
commit
|
commitdiff
|
tree
2016-07-11
Michael Shirts
Fix for i
n
corre
c
tly
s
etting expande
d
e
n
semble whe
n
.
.
.
commit
|
commitdiff
|
tree
2016-07-11
Mark
A
brah
a
m
Fix
r
e
gressiontest downlo
a
d md5sum
commit
|
commitdiff
|
tree
2016-07-09
Mark Abrah
a
m
First 2
0
16 release can
d
ida
t
e
commit
|
commitdiff
|
tree
2016-07-09
Erik
Lindahl
Hardwa
r
e detecti
o
n
c
l
e
an-up and pr
e
/post-processing
commit
|
commitdiff
|
tree
next