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Version 2018.2
2018-06-14
Mark Abrah
a
m
Ve
r
s
i
on 2018
.
2
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
Fi
x
premat
u
re reporting of
ac
t
ion
w
h
en GPUs
are not
.
.
.
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraha
m
Upda
t
e
top-l
e
v
e
l
REA
D
ME
commit
|
commitdiff
|
tree
2018-06-13
M
ark
A
braham
Fixed documenta
t
ion typo
commit
|
commitdiff
|
tree
2018-06-12
Berk H
e
ss
A
d
d
A
WH
continuation consistency check
i
ng
commit
|
commitdiff
|
tree
2018-06-12
Mark Abraham
More fixes to suit gcc 8 for double
b
ui
l
d
commit
|
commitdiff
|
tree
2018-06-12
S
z
i
l
árd Pá
l
l
Also is
s
ue
OMP_NUM_TH
R
EADS reading note t
o
t
he log
commit
|
commitdiff
|
tree
2018-06-12
V
i
veca Lindahl
Changed histogram c
h
eck interva
l
for multidimensi
o
n
al
.
.
.
commit
|
commitdiff
|
tree
2018-06-12
Berk Hess
Ad
d
fatal error fo
r
inconsis
t
ent
graph
commit
|
commitdiff
|
tree
2018-06-12
Berk Hess
Av
o
i
d
COM removal moving frozen atoms
commit
|
commitdiff
|
tree
2018-06-12
Berk Hes
s
Re
m
o
v
e constraint v correctio
n
for frozen
a
toms
commit
|
commitdiff
|
tree
2018-06-06
Berk Hess
F
i
x
M
PI
i
nconsiste
n
cy i
n
EM after constr
a
int failure
commit
|
commitdiff
|
tree
2018-05-22
Aleksei
Iupinov
Remove unused re
s
ults of cudaStreamQuery
(
)
commit
|
commitdiff
|
tree
2018-04-10
Aleksei Iupinov
Prevent OpenCL ti
m
ing memory leak
commit
|
commitdiff
|
tree
2018-04-03
Mark Abraham
Remove leftover
m
e
nt
i
on o
f
t
win-ran
g
e sch
e
me
commit
|
commitdiff
|
tree
2018-03-27
Mark Abraham
Clarified mdp
options
r
elating
to bonds
commit
|
commitdiff
|
tree
2018-03-27
Mark Ab
r
aham
M
o
re g
c
c
-8 fixe
s
for POW
E
R
commit
|
commitdiff
|
tree
2018-03-21
M
a
rk Ab
r
aham
Ver
s
ion
2
018
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Merge "Merge b
r
an
c
h
rel
e
ase-2016 into
r
elease-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Update release notes for 2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark Abr
a
ham
Merge bra
n
ch release-2016 into rele
a
se-2018
commit
|
commitdiff
|
tree
2018-03-20
M
ark Abraham
Update u
s
e
of gpu_id
in Je
n
kins
commit
|
commitdiff
|
tree
2018-03-20
Berk Hes
s
Disallow single simulation with mul
t
isim
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Update use of gpu_id i
n
Jenkins
commit
|
commitdiff
|
tree
2018-03-19
Mark A
b
raham
Fix VSX SIMD with gcc
8
commit
|
commitdiff
|
tree
2018-03-16
Berk H
e
ss
Corre
c
t PMF s
i
gn
e
rror in AWH
bias shar
i
ng
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
Impro
v
e inter-simulation signaling
commit
|
commitdiff
|
tree
2018-03-14
Berk
H
e
ss
Fix mdrun signa
l
ling with AW
H
bias sharing
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
Add AW
H
fixes
t
o re
l
ease notes
commit
|
commitdiff
|
tree
2018-03-13
B
e
r
k Hess
F
i
x AWH ense
m
bl
e
checkpoin
t
ing
commit
|
commitdiff
|
tree
2018-03-13
Berk He
s
s
Fix AWH deconvolution when sha
r
i
n
g
a
bias
commit
|
commitdiff
|
tree
2018-03-13
Szilárd Páll
Fix clang 6
.
0 wit
h
CUDA 9
.
0
commit
|
commitdiff
|
tree
2018-03-09
B
e
rk Hess
Correct pdb2gmx -missing
o
ption
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraha
m
Fixed dvdlambda for
S
HAKE
+
FE
commit
|
commitdiff
|
tree
2018-03-05
Szilárd
P
á
l
l
Add to
t
h
e
contr
i
butor section
commit
|
commitdiff
|
tree
2018-03-01
Berk Hess
Det
e
ct AMD SMT t
o
p
ology
commit
|
commitdiff
|
tree
2018-02-27
Mark Abraham
Fix GPU
utils test
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
Perm
i
t define
.
mdp fi
e
ld
t
o a
s
s
i
gn val
u
e
s
commit
|
commitdiff
|
tree
2018-02-26
Mark
A
braham
Or
g
aniz
e
fo
r
recording 2016-era re
l
ease
n
otes
and add
.
.
.
commit
|
commitdiff
|
tree
2018-02-23
Berk Hes
s
Fi
x
m
d int
e
grat
o
r with Nose-Hoo
v
e
r
c
ouplin
g
commit
|
commitdiff
|
tree
2018-02-16
Ma
r
k Abraham
Mer
g
e branc
h
r
elea
s
e-2016 into r
e
lease-2018
commit
|
commitdiff
|
tree
2018-02-16
M
ark Abraham
Bumped p
a
tch ver
s
ion for n
e
xt release
commit
|
commitdiff
|
tree
2018-02-16
Berk H
e
ss
Co
r
r
e
ct
multisim MPI barrier
commit
|
commitdiff
|
tree
2018-02-16
Ma
r
k Abrah
a
m
Vers
i
on 2016
.
5
commit
|
commitdiff
|
tree
2018-02-14
Mark A
b
raham
Merge br
a
nch re
l
ease-2016 into r
e
lease-2018
commit
|
commitdiff
|
tree
2018-02-14
Be
r
k Hes
s
Fix
r
a
n
ge
b
ug in add_selection_groups in tngio
.
c
p
p
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Fix grompp net
charge che
c
k
commit
|
commitdiff
|
tree
2018-02-14
B
erk Hes
s
Fi
x
g
rompp net
c
h
arge che
c
k
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Prepa
r
e
release
notes for 2018
.
1
commit
|
commitdiff
|
tree
2018-02-13
M
a
r
k
Abraham
Use de
a
th test only when suppor
t
ed
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merg
e
"Merge
b
r
a
nch release-2016 into
r
el
e
as
e
-2
0
1
8
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
M
e
rge branch release-201
6
i
n
to
r
elease-2018
commit
|
commitdiff
|
tree
2018-02-06
M
a
rk A
b
r
a
ham
Pr
e
vent log
file energy ave
r
age pr
i
n
t
ing di
v
iding
b
y
.
.
.
commit
|
commitdiff
|
tree
2018-01-24
Mark
A
br
a
ham
M
o
ve
W
indows icc con
f
ig to
post-sub
m
it testing
commit
|
commitdiff
|
tree
2018-01-18
Berk
H
e
s
s
Fix
C
OMM removal on part of the system
commit
|
commitdiff
|
tree
2018-01-17
Aleks
e
i
Iup
i
nov
Fix box scaling
i
n PM
E
mixed mode
commit
|
commitdiff
|
tree
2018-01-17
Berk He
s
s
Re-enable GPU with
w
alls and 1
energy group
commit
|
commitdiff
|
tree
2018-01-16
B
e
rk Hess
Avoid m
d
run
e
c
hoing "No
o
p
tion
-multi
"
commit
|
commitdiff
|
tree
2018-01-11
Mark
A
braham
Bumped version for next patch release
commit
|
commitdiff
|
tree
2018-01-11
Mar
k
Abraham
Version
2
0
18
commit
|
commitdiff
|
tree
2018-01-11
M
a
rk Abraha
m
Anno
u
nce in user log
f
il
e
s that feat
u
res are deprecated
.
commit
|
commitdiff
|
tree
2018-01-11
R
o
land
Schulz
F
i
x GMX_ENABLE_AVX512_TESTS being i
n
ternal
commit
|
commitdiff
|
tree
2018-01-10
M
a
rk Abra
h
am
Fix a
u
t
o
m
a
t
e
d
G
PU ID assignment
commit
|
commitdiff
|
tree
2018-01-10
S
zilá
r
d Páll
User guide upda
t
es to GPU section
commit
|
commitdiff
|
tree
2018-01-10
Szi
l
árd Páll
Release notes tweaks
commit
|
commitdiff
|
tree
2018-01-10
M
ark Abraham
Add relea
s
e
no
t
es to source repo
commit
|
commitdiff
|
tree
2018-01-10
Erik Lin
d
ahl
Improve pdb2gmx for nonstandard residue t
y
pes
commit
|
commitdiff
|
tree
2018-01-10
Szilárd Páll
Install
guide updates
commit
|
commitdiff
|
tree
2018-01-10
Szilá
r
d Pál
l
Environment var
i
able
d
o
cs mainte
n
ance
commit
|
commitdiff
|
tree
2018-01-10
Aleksei
I
upinov
Do
n
ot
p
rint PME c
o
unter
br
e
akdown
i
f it's empty
commit
|
commitdiff
|
tree
2018-01-10
Mark Abraham
Han
d
le err
o
neous command li
n
e args
b
etter
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
Clarified gmx rmsf doc
u
ment
a
tion
commit
|
commitdiff
|
tree
2018-01-09
Ma
r
k Abrah
a
m
Clean
u
p user guide for release
commit
|
commitdiff
|
tree
2018-01-09
M
a
rk Abraham
Merge branch release-2016 in
t
o release-201
8
commit
|
commitdiff
|
tree
2018-01-09
Berk Hess
D
o
n
ot tur
n
on
DLB a
t
rep
l
ica exchange
commit
|
commitdiff
|
tree
2018-01-04
Erik Lindah
l
Implement changes for CMake policy 0068
commit
|
commitdiff
|
tree
2018-01-04
M
ark
Abraham
Add test co
n
fig of G
P
U bu
i
ld on
slave without G
P
U
commit
|
commitdiff
|
tree
2018-01-04
Paul
Bauer
F
i
x gmx msd
when using COM rem
o
val and
molec
u
le
s
commit
|
commitdiff
|
tree
2018-01-03
Eri
k
Li
n
da
h
l
Fix index error in gmx ch
i
commit
|
commitdiff
|
tree
2018-01-03
Paul
B
aue
r
C
o
rrect di
h
edral res
t
raint section in Manual
commit
|
commitdiff
|
tree
2018-01-03
Erik Li
n
dahl
Avoid FTZ tr
i
ggering simd test
f
ailure
s
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
F
ix
OpenCL compiles on Mac OS
commit
|
commitdiff
|
tree
2018-01-02
Er
i
k
Li
n
dahl
Improve
manual fro
m
comme
n
ts by
G
a
n
g Li
u
commit
|
commitdiff
|
tree
2018-01-02
Erik L
i
ndahl
Make i
t
explicit
t
hat
t
i
m
e
u
n
its a
p
pl
y
to
b
egin
/
end
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindah
l
Do
n
'
t
require
m
atching names betwe
e
n rtp and tdb
f
iles
commit
|
commitdiff
|
tree
2018-01-02
Erik Li
n
d
a
hl
Don't write reference pull group
0 to l
o
g
commit
|
commitdiff
|
tree
2017-12-30
Mark Ab
r
aham
First release ca
n
didate for version 2018
commit
|
commitdiff
|
tree
2017-12-26
Erik Linda
h
l
Fix build
s
o
n
ARM
&
clarify (ARM) GPU
support
commit
|
commitdiff
|
tree
2017-12-22
Ma
r
k
Abraham
Me
r
ge branch r
e
lease
-
2016
i
n
to
releas
e
-201
8
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Merge branch release-5-1
i
nto rel
e
ase-2016
commit
|
commitdiff
|
tree
2017-12-21
Mar
k
Abraha
m
Bump
minor
version fo
r
t
h
e
o
retical ne
w
rel
e
as
e
commit
|
commitdiff
|
tree
2017-12-21
Pasc
a
l
Merz
Documentation and fixes
for physical va
l
idation
commit
|
commitdiff
|
tree
2017-12-21
Mark
A
b
raham
Update double-precision
t
est confi
g
ur
a
tions
commit
|
commitdiff
|
tree
2017-12-21
R
o
land
S
chulz
Update
ch
e
cks for
B
uildOwnFFT
commit
|
commitdiff
|
tree
2017-12-20
Mar
k
A
braha
m
Use new defaultRealTolerance()
t
o
stabilise some
t
ests
commit
|
commitdiff
|
tree
2017-12-20
Mar
k
Abr
a
ham
Merge "Merge b
r
a
n
ch release-20
1
6 into release-2018
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Mar
k
A
braham
Merge bran
c
h
release-2016 into release-2018
commit
|
commitdiff
|
tree
2017-12-19
Mar
k
Abraham
T
hird
b
eta release
of 2018
commit
|
commitdiff
|
tree
2017-12-19
Mark
Abraham
Fix table
tes
t
s an
d
improve tab
l
e
construction
commit
|
commitdiff
|
tree
2017-12-19
Be
r
k Hess
Make
o
versubsc
r
iption warning co
n
sistent
commit
|
commitdiff
|
tree
next