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Version 2016.4
2017-09-15
Mar
k
Abraham
V
ersion 20
1
6
.
4
commit
|
commitdiff
|
tree
2017-09-11
Szilárd Pá
l
l
N
V
IDIA Volta p
e
rfo
r
mance tweaks
commit
|
commitdiff
|
tree
2017-09-11
Berk Hess
Fix PBC
bugs
in t
h
e swa
p
code
commit
|
commitdiff
|
tree
2017-09-07
Mark Abraham
Enable gr
o
up-sc
h
eme SIM
D
kern
e
ls o
n
recent AVX
e
x
tensions
commit
|
commitdiff
|
tree
2017-09-05
Christoph Jungh
a
ns
Supported quie
t
trajecto
r
y-han
d
lin
g
I/O
commit
|
commitdiff
|
tree
2017-09-05
Mark Abraham
Fixes for Sola
r
is
commit
|
commitdiff
|
tree
2017-09-03
Mark
Abraham
Fix com
p
iler
f
lags for using MKL
commit
|
commitdiff
|
tree
2017-09-03
Mark
Abra
h
am
M
e
rge branch rele
a
se-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-08-25
M
ark Abraham
Fix flat-bottomed
pos
i
ti
o
n re
s
t
raints with multiple
.
.
.
commit
|
commitdiff
|
tree
2017-08-21
Mark A
b
raham
Fix
c
ompilation iss
u
es
w
ith ARM SI
M
D
commit
|
commitdiff
|
tree
2017-08-18
Vedran Mi
l
etić
Improve the "files no
t
p
r
esent"
error m
e
ss
a
g
e
commit
|
commitdiff
|
tree
2017-08-15
David
v
an der
S
poel
Worked around missing OpenMP
implementation in orires
.
commit
|
commitdiff
|
tree
2017-08-15
Mark A
b
raham
Merg
e
branch re
l
ease-5-1 i
n
to
r
elease-2016
commit
|
commitdiff
|
tree
2017-08-15
J
iri Kraus
CUDA
9/Volta support for the nonbonded m
o
d
u
le
commit
|
commitdiff
|
tree
2017-08-15
M
ark A
b
raham
Fix
v
alue of Ewald shift
commit
|
commitdiff
|
tree
2017-08-06
Mark Abraham
R
e
mov
e
d unused
h
o
s
t-s
i
de allocation code
commit
|
commitdiff
|
tree
2017-08-03
Berk Hes
s
Add check for nr of orientation restr
a
i
nts
commit
|
commitdiff
|
tree
2017-08-03
Ber
k
Hess
F
i
x bugs with orie
n
t
a
t
i
on restraints
commit
|
commitdiff
|
tree
2017-08-03
Carsten Kutzner
A
d
ded
missing
.
m
d
p file docu
m
entati
o
n
f
o
r the enforce
d
.
.
.
commit
|
commitdiff
|
tree
2017-06-28
Mark Abraham
Fix specification for gcc-6
commit
|
commitdiff
|
tree
2017-06-27
Mark
Abra
h
am
Minor im
p
roveme
n
ts to test co
n
figs
commit
|
commitdiff
|
tree
2017-06-12
Berk Hess
Disable PME
t
uning with the group sche
m
e
commit
|
commitdiff
|
tree
2017-05-29
Vedran M
i
letić
Standardiz
e
use
of |Gromacs| in re
S
T docs
commit
|
commitdiff
|
tree
2017-05-26
Ma
r
k A
b
raham
Tes
t
invsixthroot funct
i
on
a
s intende
d
commit
|
commitdiff
|
tree
2017-05-15
Ma
r
k
A
braham
Upd
a
ted
use of gcc-5 spec
i
fier
s
commit
|
commitdiff
|
tree
2017-05-14
Justin Lemkul
Clarificatio
n
s to edi
t
conf help t
e
xt
.
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Fix f
o
rmatting
of MKL cmake
d
ocs
commit
|
commitdiff
|
tree
2017-04-19
Berk Hess
Fix unused SIM
D
P
ME tabl
e
kern
e
l
commit
|
commitdiff
|
tree
2017-04-17
Mar
k
A
b
raham
Propose
a
p
os
t
-
s
ub
m
it ma
t
rix
commit
|
commitdiff
|
tree
2017-03-22
M
ark Abraham
Add sect
i
on to user guid
e
for
m
anaging s
i
mulations
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraha
m
Bump
e
d versi
o
n to prepa
r
e fo
r
nex
t
pa
t
ch relea
s
e
commit
|
commitdiff
|
tree
2017-03-13
Mark
A
braham
Ver
s
ion 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Ake S
a
ndgren
Fix t
u
n
e
_p
m
e dete
c
tio
n
of
G
PU suppor
t
commit
|
commitdiff
|
tree
2017-03-13
Ake Sandgr
e
n
Fix
spa
c
ing in tune
_
pme call to th
r
ead-mpi
m
drun
commit
|
commitdiff
|
tree
2017-03-09
S
zilárd
Páll
Fix mdrun hanging upon
e
xit with sep PME ranks
commit
|
commitdiff
|
tree
2017-03-07
Ma
r
k Abraham
Fix minor i
s
su
e
s i
n
g
mx traj -a
v
-af
commit
|
commitdiff
|
tree
2017-03-04
David van d
e
r Spoel
Remove
s
rogue print
i
ng to xvg file in gmx mi
n
dist
commit
|
commitdiff
|
tree
2017-03-04
Ma
r
k Abraham
Fixe
s
f
or xl compi
l
ers 13
.
1
.
5 on Power8
commit
|
commitdiff
|
tree
2017-02-15
Mark Abr
a
ham
Me
r
ge branch rel
e
as
e
-5-1 int
o
release-2016
commit
|
commitdiff
|
tree
2017-02-10
Mark Abraham
Corrected output of gmx do_dssp -sc
commit
|
commitdiff
|
tree
2017-02-07
Vedran
Miletić
D
ocument running Clang s
t
atic analyzer manually
commit
|
commitdiff
|
tree
2017-02-07
M
a
r
k Abraham
B
umped version
to pr
e
pare for next patch rel
e
ase
commit
|
commitdiff
|
tree
2017-02-07
Mar
k
Abraha
m
Version 2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
B
erk Hess
Ad
d
m
d
p option check wit
h
decoupled mode
s
commit
|
commitdiff
|
tree
2017-02-05
Mark Abraham
M
er
g
e branch releas
e
-5-1 in
t
o release-2016
commit
|
commitdiff
|
tree
2017-01-31
Mark Ab
r
ah
a
m
Merge bra
n
ch
r
elease-5-1 into
r
elease-2016
commit
|
commitdiff
|
tree
2017-01-22
Mar
k
Abraham
F
ixe
d
gmx rmsf -q
-
oq
.
commit
|
commitdiff
|
tree
2017-01-20
B
e
rk Hess
Disallow ov
e
rwri
t
in
g
of
d
ihedral type
9
commit
|
commitdiff
|
tree
2017-01-04
M
a
rk Abra
h
am
Stop t
r
yi
n
g to use o
b
j
d
ump --reloc on
M
ac
commit
|
commitdiff
|
tree
2017-01-03
Mark Ab
r
aham
Merge bran
c
h relea
s
e-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-12-20
M
ark Abraham
Correcte
d
d
ocumentation
ab
o
ut eigenvalu
e
handling
commit
|
commitdiff
|
tree
2016-12-10
Teemu Murtola
Build sc
r
i
pts
f
or improved re
l
eas
e
w
o
rk
f
low
commit
|
commitdiff
|
tree
2016-12-09
Szilárd Páll
Turn off hwloc su
p
por
t
when
s
t
atic lib
fou
n
d
commit
|
commitdiff
|
tree
2016-12-08
Tee
m
u Murto
l
a
F
ix possibl
e
memor
y
err
o
r with lon
g
selections
commit
|
commitdiff
|
tree
2016-12-07
Teemu M
u
rtola
Fix use of
position
vari
a
bles with pl
u
s
/merge
commit
|
commitdiff
|
tree
2016-12-07
Mark Ab
r
aham
Fix me
m
o
r
y
han
d
l
i
n
g
in gmx d
u
m
p of T
N
G files
commit
|
commitdiff
|
tree
2016-12-05
Mark
A
braha
m
Re
m
ove undue narrowing
o
f inte
g
e
r
in
T
N
G
reading
commit
|
commitdiff
|
tree
2016-12-01
M
a
rk Abraham
F
i
x mi
n
or t
r
jconv bug
commit
|
commitdiff
|
tree
2016-11-16
Carsten Kutz
n
e
r
Increased
t
he
d
e
fault
re
s
et step to 1500 in gmx t
u
ne_pme
commit
|
commitdiff
|
tree
2016-11-08
Dan
H
orák
Fix x86 condi
t
i
o
nal
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
Bumped versio
n
to prep
a
re for n
e
xt p
a
tch
release
commit
|
commitdiff
|
tree
2016-10-28
Ma
r
k Ab
r
aham
V
ersion
2016
.
1
commit
|
commitdiff
|
tree
2016-10-28
B
e
rk Hess
DLB can n
o
w turn off, when slower
commit
|
commitdiff
|
tree
2016-10-28
Szilárd Páll
GPU-r
e
l
a
ted
a
d
d
itions t
o
the install/user gu
i
de
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
Fix D
L
B timing
w
ith CUDA and OpenCL
commit
|
commitdiff
|
tree
2016-10-27
Szilárd
Páll
Make -cl-
f
ast-rel
a
xed-math default
commit
|
commitdiff
|
tree
2016-10-21
Mark Abraham
Upd
a
t
e
install guide
commit
|
commitdiff
|
tree
2016-10-18
M
a
rk A
b
raham
Fix SIMD sugge
s
tion for VMX
commit
|
commitdiff
|
tree
2016-10-12
Berk Hess
Fixed print
b
ug in gmx
w
ham
commit
|
commitdiff
|
tree
2016-10-11
Jam
e
s
W
.
Barnett
fix typo
commit
|
commitdiff
|
tree
2016-10-07
Ma
r
k Abra
h
am
Add script for Jenkins
regression
t
est update job
commit
|
commitdiff
|
tree
2016-10-06
C
arlo Camilloni
Always
u
pdate mdatoms when doing energ
y
minimisation
commit
|
commitdiff
|
tree
2016-10-03
Mark
A
braham
Merge b
r
anch release-5
-
1
in
t
o
re
l
e
a
se-2016
commit
|
commitdiff
|
tree
2016-10-03
Mark Abrah
a
m
Replace use
o
f
deprecated readdir_r
commit
|
commitdiff
|
tree
2016-09-28
J
o
c
h
en Hub
Fixed bug
in gm
x
w
h
am for readi
n
g pu
l
lx files
.
commit
|
commitdiff
|
tree
2016-09-27
David van d
e
r
S
poe
l
Fix
e
d script xplor2gmx
.
pl to wor
k
with GMX
D
ATA
commit
|
commitdiff
|
tree
2016-09-08
Mark Abraham
Me
r
ge br
a
nch releas
e
-
5
-1 into release-2016
commit
|
commitdiff
|
tree
2016-09-08
Mark
A
braham
Bumped patc
h
number
to prepare
f
or f
u
ture 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 A
b
raham
Remove
d
HIS1 from oplsaa and
charmm
definitions
commit
|
commitdiff
|
tree
2016-09-06
Mark
Abrah
a
m
Work ar
o
und glibc 2
.
23 wit
h
C
U
D
A
commit
|
commitdiff
|
tree
2016-09-02
Berk He
s
s
F
i
x Parrinello-Ra
h
man wit
h
nst
p
cou
p
le>1
commit
|
commitdiff
|
tree
2016-08-30
B
erk Hes
s
Make virial reproducible
commit
|
commitdiff
|
tree
2016-08-15
M
ark
A
b
ra
h
am
F
ixes for BG/Q plat
f
orm files and in
s
tall guide
commit
|
commitdiff
|
tree
2016-08-15
Berk He
s
s
R
e
duce FE pair-list memory u
s
age
commit
|
commitdiff
|
tree
2016-08-12
Mark Ab
r
aham
Bump number to prep
a
r
e
for first pat
c
h r
e
lease
commit
|
commitdiff
|
tree
2016-08-04
Mark Abraham
Version 2016
commit
|
commitdiff
|
tree
2016-08-03
David van de
r
Spoe
l
Three new quot
e
s
.
commit
|
commitdiff
|
tree
2016-08-03
Ve
d
r
a
n
M
il
e
tić
Use only legal cha
r
acters in OpenCL cac
h
e
f
i
lename
commit
|
commitdiff
|
tree
2016-07-29
Mar
k
Abraham
Improve han
d
ling of gmock and
gcc
6
commit
|
commitdiff
|
tree
2016-07-29
Mar
k
Ab
r
aham
Merg
e
br
a
nch
r
elease-5-1
i
nto releas
e
-2016
commit
|
commitdiff
|
tree
2016-07-29
D
a
vid van d
e
r
Spoel
Fixes inc
o
r
r
ect char
g
es in
OPLS/
A
A-L
for HI
S
D and HISE
commit
|
commitdiff
|
tree
2016-07-28
Ma
r
k Abraham
Add
too
l
chai
n
fl
a
gs fo
r
SS
E
2 compilati
o
n
commit
|
commitdiff
|
tree
2016-07-21
M
a
rk Abraham
Bumped pat
c
h number t
o
prepa
r
e
f
or f
u
tur
e
5
.
1
.
4 re
l
ease
commit
|
commitdiff
|
tree
2016-07-14
M
a
rk
Abraham
Fix
is
s
ues with
u
sing
i
nt for
n
umber of s
t
e
ps
commit
|
commitdiff
|
tree
2016-07-13
Mark Abraham
Vers
i
on 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Mark
Abrah
a
m
F
i
x trr magic
number readin
g
commit
|
commitdiff
|
tree
2016-07-11
Mark
A
braham
Fix gm
x
mdrun
-
membe
d
-
n
t
m
p
i -1
commit
|
commitdiff
|
tree
2016-07-11
Erik Lind
a
hl
Fix membe
d
with
partial revert o
f
29
9
43f
commit
|
commitdiff
|
tree
2016-07-11
Michael S
h
ir
t
s
Fix for i
n
correctly setti
n
g expanded ensemble wh
e
n
.
.
.
commit
|
commitdiff
|
tree
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