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Partial revert of "Fix inefficient shell minimization"
2018-11-20
Mark Abraha
m
Partia
l
rev
e
rt
o
f "Fix
i
neffici
e
n
t she
l
l minimization"
commit
|
commitdiff
|
tree
2018-11-15
Mark Ab
r
aham
Fix checkpoint res
t
a
r
t of
t
pr with
i
n
fi
n
ite st
e
p cou
n
t
commit
|
commitdiff
|
tree
2018-11-11
David van
der Spoel
F
ix entropy calcu
l
ation i
n
gmx an
a
e
ig
commit
|
commitdiff
|
tree
2018-11-09
Da
v
id van der S
p
oel
Change get_atom_index to allow multiple
molecules
.
commit
|
commitdiff
|
tree
2018-11-08
Pa
u
l Bauer
Issue fatal error if checkpoint does n
o
t suit
t
h
e
.
tpr
commit
|
commitdiff
|
tree
2018-10-31
Berk Hess
W
o
rk a
r
o
u
nd expande
d
ensembl
e
i
ssues
commit
|
commitdiff
|
tree
2018-10-26
Berk Hess
Add missing mass
term to deltaH
commit
|
commitdiff
|
tree
2018-10-11
Paul
B
a
uer
Add sh
o
rt
s
ecurity notic
e
commit
|
commitdiff
|
tree
2018-09-04
Ma
r
k
Ab
r
aham
Cl
a
rify initial DD c
e
ll choice with pressure coupl
i
ng
commit
|
commitdiff
|
tree
2018-08-24
Mar
k
Abraham
F
i
x
buil
d
w
ithout TNG
commit
|
commitdiff
|
tree
2018-08-22
Paul Bauer
Fix tr
j
conv when running without a st
r
uc
t
ur
e
f
i
l
e
commit
|
commitdiff
|
tree
2018-08-20
Berk H
e
s
s
R
efa
c
tor calc_v
e
rlet_buffer_size()
commit
|
commitdiff
|
tree
2018-08-20
Szilárd Páll
Disable single
c
om
p
ilation un
i
t with CUDA
9
.
0
commit
|
commitdiff
|
tree
2018-08-20
B
e
r
k H
e
ss
Fix Verlet b
u
ffer esti
m
ate
w
it
h
BD
commit
|
commitdiff
|
tree
2018-08-20
Berk Hes
s
Fix assertion failure in CG
commit
|
commitdiff
|
tree
2018-08-20
B
erk Hes
s
Really fix CG w
i
t
h mult
i
ple dom
a
ins
commit
|
commitdiff
|
tree
2018-08-14
Mark Abraham
Fix enforced rotation energ
y
o
utput
commit
|
commitdiff
|
tree
2018-07-30
Mark Abraham
F
i
x
CG
w
ith multiple do
m
ai
n
s
commit
|
commitdiff
|
tree
2018-07-30
Paul B
a
uer
Fix bfa
c
t
or output
commit
|
commitdiff
|
tree
2018-07-29
Szilárd Páll
Co
r
rection
s
to the u
s
er g
u
i
d
e mdrun perf se
c
ti
o
n
commit
|
commitdiff
|
tree
2018-07-18
Mark Abrah
a
m
Fix
pre-su
b
mit matri
x
commit
|
commitdiff
|
tree
2018-06-14
Mark Abra
h
a
m
Updated to pre
p
are for 2
0
18
.
3
r
elease
commit
|
commitdiff
|
tree
2018-06-14
Mark A
b
r
aham
Version 2018
.
2
commit
|
commitdiff
|
tree
2018-06-13
Mark Ab
r
a
h
a
m
Fi
x
p
remature re
p
orting of action when GPUs a
r
e not
.
.
.
commit
|
commitdiff
|
tree
2018-06-13
Mar
k
Abraham
Upda
t
e top-level README
commit
|
commitdiff
|
tree
2018-06-13
Mark Ab
r
aham
Fixed doc
u
menta
t
ion
t
ypo
commit
|
commitdiff
|
tree
2018-06-12
Berk Hess
Add AWH continuat
i
on consistency checking
commit
|
commitdiff
|
tree
2018-06-12
Mark Ab
r
aham
More fixes
to suit
gcc
8
for
d
ouble build
commit
|
commitdiff
|
tree
2018-06-12
Szilá
r
d
P
á
l
l
Also
i
ssue OMP_N
U
M_
T
HREADS
r
eading note to
t
h
e
log
commit
|
commitdiff
|
tree
2018-06-12
Viveca
L
indahl
Changed
histog
r
a
m
ch
e
ck
i
nterv
a
l
f
or
m
ultidimens
i
o
n
al
.
.
.
commit
|
commitdiff
|
tree
2018-06-12
Berk Hess
Add fatal error for i
n
consiste
n
t graph
commit
|
commitdiff
|
tree
2018-06-12
Berk
H
ess
Avoid COM rem
o
val moving froze
n
atoms
commit
|
commitdiff
|
tree
2018-06-12
B
e
r
k
He
s
s
Remove
cons
t
r
a
int v correct
i
on for frozen atoms
commit
|
commitdiff
|
tree
2018-06-06
B
erk
H
e
s
s
Fix
M
PI incons
i
stenc
y
in EM after
c
onstraint failure
commit
|
commitdiff
|
tree
2018-05-22
Ale
k
sei Iup
i
nov
Remo
v
e unused results o
f
cu
d
a
S
treamQuer
y
()
commit
|
commitdiff
|
tree
2018-04-10
Al
e
ksei Iupinov
Prevent Op
e
nCL timing memory
leak
commit
|
commitdiff
|
tree
2018-04-03
Mark A
b
raham
Rem
o
v
e
leftov
e
r
m
ention o
f
twin-
r
a
nge schem
e
commit
|
commitdiff
|
tree
2018-03-27
Mark Abr
a
ham
C
l
arified mdp options re
l
at
i
n
g
to bonds
commit
|
commitdiff
|
tree
2018-03-27
Ma
r
k
A
br
a
ha
m
More gcc-8 fi
x
es f
o
r
POW
E
R
commit
|
commitdiff
|
tree
2018-03-21
Mark Ab
r
aham
Versi
o
n 2018
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mark Abra
h
am
Merge "Merge branc
h
rel
e
ase
-
2016 int
o
release-2
0
1
8
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
M
ark
A
bra
h
am
Update r
e
lease notes for 2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Me
r
ge branch releas
e
-2016 into release-2018
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Update use of gp
u
_id in Jenki
n
s
commit
|
commitdiff
|
tree
2018-03-20
Berk
Hess
Disall
o
w single simulation with multisim
commit
|
commitdiff
|
tree
2018-03-20
Mark Abr
a
h
a
m
U
pdate
use of gpu_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-19
Mark Abraham
Fix VSX SIMD
w
ith
gcc 8
commit
|
commitdiff
|
tree
2018-03-16
Berk Hess
Co
r
rect PM
F
sign error in AWH bias s
h
ari
n
g
commit
|
commitdiff
|
tree
2018-03-14
B
e
rk Hess
Imp
r
ove i
n
ter-simu
l
ation
sign
a
ling
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
Fix mdrun sign
a
lling with AWH b
i
as sharing
commit
|
commitdiff
|
tree
2018-03-13
Berk
H
e
s
s
Add AWH fixes to
release notes
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
Fix AWH e
n
s
emble c
h
eck
p
o
intin
g
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
Fi
x
A
WH deconvolution
when sharing a
b
ias
commit
|
commitdiff
|
tree
2018-03-13
Szilárd Páll
F
ix c
l
a
ng 6
.
0 with
CUDA 9
.
0
commit
|
commitdiff
|
tree
2018-03-09
Berk Hess
C
orrect pdb2g
m
x
-
missin
g
optio
n
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
Fixed dvdlambda fo
r
S
HAKE
+
FE
commit
|
commitdiff
|
tree
2018-03-05
Szilárd P
á
ll
Add to
the
c
ontri
b
utor se
c
tion
commit
|
commitdiff
|
tree
2018-03-01
B
erk Hes
s
Detect AMD SMT
topology
commit
|
commitdiff
|
tree
2018-02-27
M
a
rk A
b
raham
Fix GPU utils tes
t
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
Permit de
f
i
ne
.
mdp field to assign value
s
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
Organize for reco
r
ding 2016
-
er
a
r
elea
s
e
notes and add
.
.
.
commit
|
commitdiff
|
tree
2018-02-23
Berk Hess
F
i
x
m
d
int
e
g
r
ator
w
i
t
h No
s
e
-
H
oover coupling
commit
|
commitdiff
|
tree
2018-02-16
Mar
k
Abraham
M
e
rge br
a
nch re
l
ease-2016 into r
e
lease-2018
commit
|
commitdiff
|
tree
2018-02-16
Mark Ab
r
aham
Bumped patch versi
o
n for next rele
a
s
e
commit
|
commitdiff
|
tree
2018-02-16
Ber
k
He
s
s
C
orrec
t
mult
i
sim M
P
I barrier
commit
|
commitdiff
|
tree
2018-02-16
M
a
rk Abraham
Vers
i
o
n
2016
.
5
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
M
e
r
ge bra
n
ch
releas
e
-
2
016 into release-2018
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Fix
r
an
g
e bug in add_
s
election_groups in t
n
gio
.
cpp
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
F
ix grompp net
c
harge ch
e
ck
commit
|
commitdiff
|
tree
2018-02-14
Be
r
k H
e
s
s
Fix grompp net c
h
ar
g
e check
commit
|
commitdiff
|
tree
2018-02-14
M
a
rk A
b
raham
Prep
a
r
e release notes for 2018
.
1
commit
|
commitdiff
|
tree
2018-02-13
Ma
r
k Abraham
Use death test only when suppo
r
t
ed
commit
|
commitdiff
|
tree
2018-02-08
Mark
A
b
r
aham
Merge "Me
r
ge branc
h
r
e
lease-
2
016 into release-2
0
18
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
M
a
rk Abraham
Merge branch rele
a
se-
2
016
i
nto release-20
1
8
commit
|
commitdiff
|
tree
2018-02-06
Mark Abraham
Prevent log file energy averag
e
printing dividing by
.
.
.
commit
|
commitdiff
|
tree
2018-01-24
Mark
A
braham
Move Windows icc
c
on
f
ig
t
o
pos
t
-subm
i
t testing
commit
|
commitdiff
|
tree
2018-01-18
Berk
H
e
s
s
Fix COMM removal on par
t
o
f
th
e
system
commit
|
commitdiff
|
tree
2018-01-17
Al
e
kse
i
Iupin
o
v
Fix box sc
a
ling in PME mixed mode
commit
|
commitdiff
|
tree
2018-01-17
Ber
k
Hess
Re-enabl
e
G
PU with
w
a
lls and 1 ener
g
y group
commit
|
commitdiff
|
tree
2018-01-16
Ber
k
Hess
A
v
o
id mdrun e
c
hoing "No o
p
tion
-
multi"
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
B
u
mped version for next patch release
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
Ver
s
ion 2018
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraha
m
Announce in user log files
t
hat fe
a
tures a
r
e dep
r
ecated
.
commit
|
commitdiff
|
tree
2018-01-11
Roland Sc
h
ulz
Fi
x
GMX_E
N
ABLE_AVX512
_
TESTS
bein
g
i
n
ternal
commit
|
commitdiff
|
tree
2018-01-10
Mark Abr
a
ham
Fix automated GPU ID assignmen
t
commit
|
commitdiff
|
tree
2018-01-10
Szilárd Páll
U
s
er guide
u
pdates to GPU section
commit
|
commitdiff
|
tree
2018-01-10
Szi
l
ár
d
Páll
R
el
e
a
s
e not
e
s tweaks
commit
|
commitdiff
|
tree
2018-01-10
Mark A
b
raham
Add rele
a
s
e notes to source
r
epo
commit
|
commitdiff
|
tree
2018-01-10
E
r
ik Lindahl
Improve pdb2gmx
for nonstanda
r
d residue types
commit
|
commitdiff
|
tree
2018-01-10
Sz
i
lárd Páll
Install gu
i
de up
d
a
t
es
commit
|
commitdiff
|
tree
2018-01-10
Sz
i
l
á
rd Páll
Environment vari
a
bl
e
docs m
a
i
n
tenance
commit
|
commitdiff
|
tree
2018-01-10
Aleksei
I
upin
o
v
Do not print PME counter b
r
eakdown
i
f it's empty
commit
|
commitdiff
|
tree
2018-01-10
M
ark Ab
r
aham
Handle
e
r
ron
e
ous comman
d
line args better
commit
|
commitdiff
|
tree
2018-01-10
Erik Lind
a
hl
Clarified gmx rm
s
f
d
o
cument
a
tion
commit
|
commitdiff
|
tree
2018-01-09
Mark
Abr
a
ham
Clean
up user guide for re
l
ea
s
e
commit
|
commitdiff
|
tree
2018-01-09
Mark Abr
a
ham
M
e
r
g
e branch release-20
1
6 into releas
e
-
2018
commit
|
commitdiff
|
tree
2018-01-09
Ber
k
Hess
Do n
o
t
turn
on DLB at replica exchan
g
e
commit
|
commitdiff
|
tree
2018-01-04
Erik Lindahl
Imple
m
ent
c
ha
n
ges for
C
Make
policy 00
6
8
commit
|
commitdiff
|
tree
2018-01-04
Mar
k
Abraham
Add test config of GPU buil
d
on
s
lave without GPU
commit
|
commitdiff
|
tree
2018-01-04
Paul B
a
uer
Fix gmx
m
sd whe
n
u
s
ing COM r
e
moval
a
n
d
molecules
commit
|
commitdiff
|
tree
next