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Version 2018.1
2018-03-21
Mark Abr
a
h
a
m
Ve
r
sion 20
1
8
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mark
Abrah
a
m
Merge
"Merge bran
c
h
r
e
l
ease-2016
i
nto release-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
M
a
r
k
Abraha
m
Up
d
ate release
notes for 2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mar
k
Abraham
Merge branch
release-2016 into
release
-
2018
commit
|
commitdiff
|
tree
2018-03-20
M
a
rk A
b
raham
Update use
o
f
gpu
_
id
in Jenk
i
ns
commit
|
commitdiff
|
tree
2018-03-20
Be
r
k Hess
Disal
l
ow
single
s
imulation
with multisim
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraha
m
Updat
e
use of gpu_id in J
e
nkin
s
commit
|
commitdiff
|
tree
2018-03-19
M
ark Abraham
Fi
x
VS
X
SIM
D
w
i
th
g
cc
8
commit
|
commitdiff
|
tree
2018-03-16
Be
r
k Hess
Correct P
M
F s
i
gn error in AWH bias
sha
r
ing
commit
|
commitdiff
|
tree
2018-03-14
Berk H
e
ss
I
mp
r
o
ve inter-simulation
sig
n
aling
commit
|
commitdiff
|
tree
2018-03-14
Berk Hes
s
Fix
mdrun signa
l
ling wi
t
h AWH bias sharing
commit
|
commitdiff
|
tree
2018-03-13
Berk H
e
ss
Add
A
WH
fix
e
s
to
release n
o
tes
commit
|
commitdiff
|
tree
2018-03-13
B
er
k
H
e
ss
F
ix
AWH e
n
semble checkpo
i
nting
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
Fix AWH deconvolution whe
n
sharing a bias
commit
|
commitdiff
|
tree
2018-03-13
S
zilárd
P
á
ll
Fix clang 6
.
0 with CU
D
A 9
.
0
commit
|
commitdiff
|
tree
2018-03-09
Berk Hess
Correct
pdb2gmx -missin
g
option
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
Fixed dvdl
a
mbda for S
H
AKE + FE
commit
|
commitdiff
|
tree
2018-03-05
Szilár
d
Pá
l
l
Add
t
o the co
n
tribut
o
r
section
commit
|
commitdiff
|
tree
2018-03-01
Berk Hess
Detect AMD SMT
topology
commit
|
commitdiff
|
tree
2018-02-27
M
ark Abraha
m
F
ix GPU utils test
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
Permit
d
efine
.
mdp
f
i
eld to assign values
commit
|
commitdiff
|
tree
2018-02-26
Mar
k
A
b
raha
m
Organize
f
or
recordin
g
2016-era release notes and ad
d
.
.
.
commit
|
commitdiff
|
tree
2018-02-23
Berk Hess
Fix md integ
r
a
tor with Nose-Hoover coup
l
ing
commit
|
commitdiff
|
tree
2018-02-16
Mar
k
Abrah
a
m
Merge
b
ranch
release-2016 in
t
o
release-2018
commit
|
commitdiff
|
tree
2018-02-16
Ma
r
k
A
braham
Bumped p
a
tch
version
f
or nex
t
re
l
ease
commit
|
commitdiff
|
tree
2018-02-16
Berk H
e
ss
Correct
mu
l
tisim MPI barrier
commit
|
commitdiff
|
tree
2018-02-16
Mark Abr
a
ha
m
Version 2016
.
5
commit
|
commitdiff
|
tree
2018-02-14
M
ark Abraham
M
e
r
g
e branch
release-2016 in
t
o release-2018
commit
|
commitdiff
|
tree
2018-02-14
Berk He
s
s
Fix ra
n
g
e bug in add_sel
e
ction_groups in tng
i
o
.
cpp
commit
|
commitdiff
|
tree
2018-02-14
B
erk Hess
Fix gromp
p
net charge ch
e
c
k
commit
|
commitdiff
|
tree
2018-02-14
Berk
H
ess
Fi
x
grompp net charg
e
chec
k
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Prepare rele
a
se notes
f
or
2
018
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mark Ab
r
a
ham
Use death te
s
t only when supported
commit
|
commitdiff
|
tree
2018-02-08
Ma
r
k Abrah
a
m
Me
r
ge
"
Merg
e
branch r
e
le
a
se-20
1
6
into r
e
lease-2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mark Abrah
a
m
M
erg
e
branch relea
s
e-20
1
6 int
o
r
e
lease-2018
commit
|
commitdiff
|
tree
2018-02-06
Mar
k
A
b
raham
Pr
e
vent log file en
e
rg
y
average prin
t
ing
d
ivi
d
i
ng by
.
.
.
commit
|
commitdiff
|
tree
2018-01-24
Mark A
b
raham
Move
W
ind
o
ws
i
cc c
o
n
fig to post-submit testing
commit
|
commitdiff
|
tree
2018-01-18
Berk Hes
s
Fix C
O
MM remov
a
l o
n
part of
t
he system
commit
|
commitdiff
|
tree
2018-01-17
Aleksei Iup
i
nov
Fix box scaling in PME mixed mode
commit
|
commitdiff
|
tree
2018-01-17
Berk Hess
Re-ena
b
le GPU with walls
a
nd
1
e
nergy
g
roup
commit
|
commitdiff
|
tree
2018-01-16
Berk He
s
s
Av
o
id mdrun ec
h
oing "
N
o opt
i
on -m
u
lti"
commit
|
commitdiff
|
tree
2018-01-11
Mar
k
Abraham
Bumped ve
r
sion for next patch r
e
lease
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
Versi
o
n 2018
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraha
m
Annou
n
ce in user log files
that featu
r
es ar
e
deprecated
.
commit
|
commitdiff
|
tree
2018-01-11
R
oland Schulz
Fix GMX
_
E
N
ABLE_AVX
5
12_TEST
S
b
e
ing internal
commit
|
commitdiff
|
tree
2018-01-10
M
ark Abraham
Fix
automate
d
GPU ID assignmen
t
commit
|
commitdiff
|
tree
2018-01-10
S
z
i
l
árd Páll
User
g
ui
d
e upd
a
t
es to
GPU section
commit
|
commitdiff
|
tree
2018-01-10
Szilárd P
á
ll
Releas
e
n
otes tw
e
aks
commit
|
commitdiff
|
tree
2018-01-10
M
ark Abraha
m
A
d
d release
notes t
o
s
ource repo
commit
|
commitdiff
|
tree
2018-01-10
Erik Linda
h
l
Im
p
rove
pdb2gmx for n
o
nstandard res
i
due types
commit
|
commitdiff
|
tree
2018-01-10
Szilár
d
Páll
Inst
a
ll guide updates
commit
|
commitdiff
|
tree
2018-01-10
Szil
á
rd
P
á
ll
Env
i
ronment
variable docs maintenance
commit
|
commitdiff
|
tree
2018-01-10
A
le
k
s
e
i Iupinov
D
o not
print
P
ME
c
o
unter breakdown i
f
it's em
p
ty
commit
|
commitdiff
|
tree
2018-01-10
Mark Abr
a
ham
Handle erroneous co
m
m
and
lin
e
args better
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
Cl
a
rified gmx rmsf documentation
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraham
Clean
u
p user guide for release
commit
|
commitdiff
|
tree
2018-01-09
M
a
rk Abraha
m
M
erge branch relea
s
e-2016 into release-2018
commit
|
commitdiff
|
tree
2018-01-09
B
erk
Hess
Do not
turn o
n
DLB at replica e
x
cha
n
ge
commit
|
commitdiff
|
tree
2018-01-04
Eri
k
L
i
ndahl
Implem
e
n
t ch
a
nges for CMake
p
olicy 0
0
68
commit
|
commitdiff
|
tree
2018-01-04
M
ark Abraham
A
dd te
s
t c
o
nfi
g
of GPU build o
n
sl
a
ve with
o
u
t
GPU
commit
|
commitdiff
|
tree
2018-01-04
Paul Bauer
Fix
g
mx
m
sd when using COM removal and molecules
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Fix index error in g
m
x chi
commit
|
commitdiff
|
tree
2018-01-03
Paul Ba
u
e
r
Corr
e
ct
dihedral r
e
straint section in Man
u
al
commit
|
commitdiff
|
tree
2018-01-03
Eri
k
L
indahl
Av
o
id
F
TZ
trig
g
eri
n
g sim
d
test failures
commit
|
commitdiff
|
tree
2018-01-02
E
rik Lindahl
Fix OpenCL compiles on Mac OS
commit
|
commitdiff
|
tree
2018-01-02
Erik
L
indahl
Improve manual from comment
s
by Gang Liu
commit
|
commitdiff
|
tree
2018-01-02
E
r
ik Lindahl
M
ake
i
t
e
xp
l
i
c
it t
h
a
t
time
un
i
ts
a
pp
l
y
to begin/en
d
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
Erik
Lindahl
D
o
n'
t
require mat
c
h
ing name
s
betw
e
en
rtp an
d
tdb files
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Don't
wr
i
t
e
reference pull
group
0
to log
commit
|
commitdiff
|
tree
2017-12-30
Mark
A
b
r
a
h
am
First release ca
n
didate f
o
r v
e
r
sion
2
018
commit
|
commitdiff
|
tree
2017-12-26
Erik Li
n
dahl
F
i
x bui
l
ds on A
R
M & clarify (AR
M
) GPU
s
upport
commit
|
commitdiff
|
tree
2017-12-22
M
a
rk Abraham
Merge
b
r
anch release-201
6
into
release-2018
commit
|
commitdiff
|
tree
2017-12-21
Mar
k
Abraham
Merge branch relea
s
e
-5-1 into rele
a
se-2016
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Bump
m
inor v
e
r
sion for t
h
eoretical new release
commit
|
commitdiff
|
tree
2017-12-21
P
a
scal Merz
D
ocumentation and f
i
x
e
s
for physical validation
commit
|
commitdiff
|
tree
2017-12-21
Mark
Abraham
Upda
t
e dou
b
le-precision test c
o
nfi
g
urati
o
ns
commit
|
commitdiff
|
tree
2017-12-21
Roland Schulz
U
pd
a
te checks for Bui
l
dOwnFFT
commit
|
commitdiff
|
tree
2017-12-20
M
a
rk Abraham
Use n
e
w def
a
ultRealTolerance() to stabilis
e
some t
e
sts
commit
|
commitdiff
|
tree
2017-12-20
Mar
k
Abraham
Mer
g
e "
M
erge branch rele
a
se-2016 into release-
2
018
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Ma
r
k Abraham
Merge bran
c
h release-2016 into release-2018
commit
|
commitdiff
|
tree
2017-12-19
Mark Abraham
Third beta relea
s
e
of 2018
commit
|
commitdiff
|
tree
2017-12-19
Mark Ab
r
aham
Fix table tes
t
s and
i
mp
r
o
ve
t
a
ble cons
t
ruction
commit
|
commitdiff
|
tree
2017-12-19
Be
r
k Hess
M
a
k
e oversubscription warn
i
ng consistent
commit
|
commitdiff
|
tree
2017-12-19
Carsten Kutzner
F
i
x
electric fi
e
l
d
.
mdp documentation
commit
|
commitdiff
|
tree
2017-12-19
Erik Lindahl
U
s
e redu
c
e
d
d
efaul
t
tolerances for tpx c
o
m
pari
s
o
n
commit
|
commitdiff
|
tree
2017-12-18
Roland Schulz
Fix cmake e
r
ror with ema
c
s
loc
k
files in pl
a
c
e
commit
|
commitdiff
|
tree
2017-12-17
Roland Schulz
Chan
g
e avx_128
_
fma buil
d
t
o
double
commit
|
commitdiff
|
tree
2017-12-17
Roland S
c
hulz
S
upport
S
imd4N
f
or S
i
mdRealWid
t
h<4
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindahl
Fix PBC
e
r
ro
r
in gmx_
s
patial
commit
|
commitdiff
|
tree
2017-12-14
Mark
Abrah
a
m
Merge "Me
r
g
e
branch release-20
1
6 into re
l
ease-2
0
18
.
.
.
commit
|
commitdiff
|
tree
2017-12-12
Erik Lindahl
Disallow ascii formats for gmx tr
j
c
a
t
commit
|
commitdiff
|
tree
2017-12-12
Ma
r
k Abraham
Improve gromp
p
m
issing-par
a
meters error message
commit
|
commitdiff
|
tree
2017-12-12
Mark Abraham
Merge branch
r
elease-2016
into
re
l
ease-2018
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
S
econd
beta r
e
lease of 20
1
8
commit
|
commitdiff
|
tree
2017-12-11
Eri
k
L
i
ndahl
Re
m
o
ve duplicated lin
e
s from OPLS ffbonded
.
itp
commit
|
commitdiff
|
tree
2017-12-11
Rol
a
nd Schulz
Replace
in
t
ri
n
sic with inline asm
f
or AVX512 unit
t
est
commit
|
commitdiff
|
tree
2017-12-11
Erik
L
indahl
D
o
n
'
t warn about NVML cl
o
c
k
s that are at max
commit
|
commitdiff
|
tree
2017-12-11
Berk H
e
ss
Add
g
r
o
mpp note fo
r
PR pcoup
l
e + position r
e
str
a
ints
commit
|
commitdiff
|
tree
2017-12-10
Eri
k
Li
n
dahl
Revert "Di
s
able de
f
au
l
t-on NVML s
u
pport in CMake"
commit
|
commitdiff
|
tree
2017-12-07
Erik Linda
h
l
Added co
o
l quote fr
o
m
Viveca
'
s defens
e
commit
|
commitdiff
|
tree
next