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Free topology in non-DD simulations
2019-01-02
Kevin B
o
yd
Free topology
in
n
on-DD
simulations
commit
|
commitdiff
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tree
2019-01-02
Mark A
b
r
aham
Merge branc
h
relea
s
e-201
9
commit
|
commitdiff
|
tree
2018-12-31
Paul Bauer
P
repar
e
f
or 2019
.
1
commit
|
commitdiff
|
tree
2018-12-31
Paul Bauer
GROMACS 2019 rele
a
se
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Only report
in
t
r
a
-sim communicatio
n
wit
h
multipl
e
ranks
commit
|
commitdiff
|
tree
2018-12-31
Pau
l
Bau
e
r
Merge branch rel
e
as
e
-
2
018 into release-2
0
19
commit
|
commitdiff
|
tree
2018-12-31
Davi
d
v
a
n
d
er Spoel
Mo
v
ed gener
i
c simul
a
tiondatabase code
t
o testutils
.
commit
|
commitdiff
|
tree
2018-12-22
Szi
l
ár
d
P
á
ll
Runtime
c
heck
of devic
e
OpenC
L
support
commit
|
commitdiff
|
tree
2018-12-21
Szilárd Pá
l
l
Ma
k
e jenk
i
ns own-fftw v
e
rify use local tarball
commit
|
commitdiff
|
tree
2018-12-19
Jiannan L
i
u
Missing factor
o
f 2
i
n
c
os-acce
l
eration
commit
|
commitdiff
|
tree
2018-12-19
Paul Bauer
Merge "Merge re
l
eas
e
-20
1
9 branch into master"
commit
|
commitdiff
|
tree
2018-12-17
Kevin Bo
y
d
Fi
x
memory leaks
in ns cleanup
commit
|
commitdiff
|
tree
2018-12-17
P
aul Bauer
Copy
parallelisation in
f
o from old webpage
commit
|
commitdiff
|
tree
2018-12-17
Pau
l
Bauer
M
erge b
r
anch release-2018 i
n
to release-
2
0
19
commit
|
commitdiff
|
tree
2018-12-14
Berk
Hess
Fix LINCS triangle co
n
straining with OpenMP
commit
|
commitdiff
|
tree
2018-12-14
P
a
ul
Ba
u
er
GRO
M
ACS 2019 Release
candidate
commit
|
commitdiff
|
tree
2018-12-14
Berk H
e
ss
Fixed n
u
llptr
d
erefenc
e
in LIN
C
S
error
commit
|
commitdiff
|
tree
2018-12-14
Magnus Lun
d
borg
S
e
t H
A
V
E
_LMFIT pr
o
perly
commit
|
commitdiff
|
tree
2018-12-14
Berk He
s
s
F
ix LINCS
triangle constraining with OpenMP
commit
|
commitdiff
|
tree
2018-12-14
Szilár
d
P
á
l
l
Enable ARMPL in the armclang build
commit
|
commitdiff
|
tree
2018-12-13
Roland Schulz
Remov
e
unused MdrunCo
m
par
i
so
n
Fixtu
r
e
commit
|
commitdiff
|
tree
2018-12-13
Szilárd Páll
Document the FP exception
i
n cuFFT 7
.
0
commit
|
commitdiff
|
tree
2018-12-10
Paul B
a
u
e
r
Disable gmxapi by
d
efault
commit
|
commitdiff
|
tree
2018-12-05
Berk Hes
s
Add update
g
roups t
o
p
a
rallelization do
c
s
commit
|
commitdiff
|
tree
2018-12-03
Mark Abraham
Mo
v
e
re
s
pon
s
ibilit
y
fo
r
PME red
u
ction to
its m
o
dule
commit
|
commitdiff
|
tree
2018-11-30
Paul Bauer
R
e
crea
t
e flowchart figure
commit
|
commitdiff
|
tree
2018-11-29
Pa
u
l B
a
uer
Fix
energy histo
r
y reading
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
M
ake Imagemagick availabil
i
ty m
o
re visib
l
e
commit
|
commitdiff
|
tree
2018-11-22
Paul Baue
r
Prepare fo
r
2019
release
c
andidate
commit
|
commitdiff
|
tree
2018-11-22
Pau
l
Bauer
GROMA
C
S
2
019 third beta re
l
e
a
se
commit
|
commitdiff
|
tree
2018-11-21
Paul
B
auer
Merge branch release-2018
i
n
to release-2019
commit
|
commitdiff
|
tree
2018-11-16
Roland Schulz
M
erg
e
releas
e
-
20
1
9
i
nto
m
ast
e
r
commit
|
commitdiff
|
tree
2018-11-16
M
.
E
ric Irrgan
g
Expand gm
x
api testing to i
n
clude
thread-MPI
.
commit
|
commitdiff
|
tree
2018-11-14
Mark A
b
raham
Mor
e
warning suppressions
f
or QMMM code
commit
|
commitdiff
|
tree
2018-11-14
M
.
Eric Irr
g
ang
Note GMXAPI CMake variable
s
and bu
i
ld targets
.
commit
|
commitdiff
|
tree
2018-11-13
Paul Bauer
A
d
d cool quote
commit
|
commitdiff
|
tree
2018-11-12
P
au
l
Ba
u
e
r
U
p
date to
p
repar
e
for 2018
.
5 point re
l
ease
commit
|
commitdiff
|
tree
2018-11-12
Paul B
a
uer
V
e
rsion
2018
.
4
commit
|
commitdiff
|
tree
2018-11-09
Mark
A
braham
Disab
l
ed
F
PE checking for non-rele
a
se b
u
ilds
commit
|
commitdiff
|
tree
2018-11-06
P
aul Bauer
Prepare f
o
r b
e
t
a3
commit
|
commitdiff
|
tree
2018-11-06
Paul
B
auer
GR
O
MACS 201
9
second
b
eta release
commit
|
commitdiff
|
tree
2018-11-05
Ma
r
k Abraha
m
Remo
v
e sour
c
e file with no content
commit
|
commitdiff
|
tree
2018-11-05
Paul
B
a
ue
r
Fix n
o
n
a
scii characters
in manual
r
eferences
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
Fix format
t
ing issu
e
commit
|
commitdiff
|
tree
2018-11-02
Mark Abraham
Q
uiet
u
nused variable warn
i
ngs
commit
|
commitdiff
|
tree
2018-11-01
M
.
Eric Irrgang
F
ully
defi
n
e sy
m
b
ol
s
in res
t
raintp
o
te
n
tial
.
h
commit
|
commitdiff
|
tree
2018-10-30
Mark Abra
h
am
Up
d
ates to docs for OpenCL sup
p
or
t
commit
|
commitdiff
|
tree
2018-10-26
Paul Bauer
F
ix link formatting
in develo
p
er
manu
a
l
commit
|
commitdiff
|
tree
2018-10-26
Paul Bauer
Update use
r
documentation overview
commit
|
commitdiff
|
tree
2018-10-22
P
a
u
l Bauer
Prepare for beta 2
commit
|
commitdiff
|
tree
2018-10-22
Paul Bauer
GR
O
MAC
S
201
9
first
beta re
l
ease
commit
|
commitdiff
|
tree
2018-10-18
Pau
l
Bauer
Remove unu
s
ed file
s
in docs
/
manual
commit
|
commitdiff
|
tree
2018-10-18
Pau
l
B
a
uer
Fix s
e
gmen
t
ation fault in gmx helix
commit
|
commitdiff
|
tree
2018-10-15
M
.
Eric Irrg
a
n
g
P
r
eparation
f
or de-duplicating mdru
n
setup
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric Irrgang
Add some "to
d
o"s for MDModules and Imp
l
.
commit
|
commitdiff
|
tree
2018-10-14
Mark Abraham
Fix com
p
iler warnings
commit
|
commitdiff
|
tree
2018-10-11
M
ark
Abraham
Open mdr
u
n log fi
l
e
only once
commit
|
commitdiff
|
tree
2018-10-10
Paul Ba
u
er
Wrong nam
e
for report-methods
t
o
o
l
commit
|
commitdiff
|
tree
2018-10-10
Ber
k
Hess
M
o
ve pull output
functions to output
.
c
p
p
commit
|
commitdiff
|
tree
2018-10-10
Berk Hess
Minor refactorin
g
in bonded threa
d
ing
commit
|
commitdiff
|
tree
2018-10-04
Berk Hess
Add note to avoid c
o
nstraints=all-bonds
commit
|
commitdiff
|
tree
2018-10-03
Paul Bauer
C
h
a
n
ge acceptable
p
r
e
cision in minimizer te
s
t
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric I
r
rgang
Combine
priv
a
te sections of Md
r
unner def
i
nition
.
commit
|
commitdiff
|
tree
2018-09-27
Berk
H
ess
Move ma
x
ReferenceTempera
t
ur
e
() to in
p
utrec
commit
|
commitdiff
|
tree
2018-09-27
Paul Bauer
A
d
d mindist output f
i
l
e
check
commit
|
commitdiff
|
tree
2018-09-27
Ber
k
Hess
Improve up
d
ate gro
u
p r
a
dii
commit
|
commitdiff
|
tree
2018-09-27
Berk
Hess
Reor
g
anize RVec sca
l
in
g
functions
commit
|
commitdiff
|
tree
2018-09-26
Berk Hess
Support atom groups in nbnxn_search
commit
|
commitdiff
|
tree
2018-09-21
P
a
s
ca
l
Merz
Mak
e
C
G
LO_CHECK_NUMBER_OF_
B
ONDED_INTE
R
ACTIONS
requi
r
e
.
.
.
commit
|
commitdiff
|
tree
2018-09-20
Paul Bauer
Separate
m
ethods to crea
t
e lo
c
altop and t_topology
commit
|
commitdiff
|
tree
2018-09-19
M
.
Eric Irrgang
Change names
o
f
gmxapi::Version
f
u
nc
t
ions
.
commit
|
commitdiff
|
tree
2018-09-19
Mark A
b
rah
a
m
Fix
b
ug with
s
tate natoms
i
n membed
commit
|
commitdiff
|
tree
2018-09-14
Pau
l
B
a
uer
R
e
move La
T
eX file wr
i
t
ing from gmx check
commit
|
commitdiff
|
tree
2018-09-13
Mark Abra
h
am
Eliminate main
.
h
commit
|
commitdiff
|
tree
2018-09-07
Mark Abraham
Separa
t
e simulation d
a
tabase
u
se
d
i
n
tests
commit
|
commitdiff
|
tree
2018-09-05
M
.
Eric
I
rrgang
A
d
just
l
oad
e
r path resolu
t
ion on Mac OS X
.
commit
|
commitdiff
|
tree
2018-09-05
Mark Abraham
Be quie
t
e
r
when
f
ail
i
n
g to dete
c
t GPUs
commit
|
commitdiff
|
tree
2018-09-05
Paul Bauer
Im
p
rov
e
stability of
p
arallel docu
m
e
n
tati
o
n
b
uild
commit
|
commitdiff
|
tree
2018-09-03
Pau
l
Bauer
Fix error in d
o
cumentation buil
d
commit
|
commitdiff
|
tree
2018-09-03
Kevin B
o
yd
Correct info i
n
Ber
e
ndsen
p
-coupling mdp option
commit
|
commitdiff
|
tree
2018-09-03
Roland Schulz
Reduce dupl
i
cation in gpu_ut
i
ls
commit
|
commitdiff
|
tree
2018-08-28
P
aul
Bauer
Fi
x
documentation build without i
m
agemagi
c
k
commit
|
commitdiff
|
tree
2018-08-23
Paul Bauer
Update to prepare for 2018
.
4
p
oint relea
s
e
commit
|
commitdiff
|
tree
2018-08-23
Paul Bauer
Version 2018
.
3
commit
|
commitdiff
|
tree
2018-08-22
Mark A
b
raham
Permit
PM
E
o
n
GPUs only f
o
r dynamical i
n
teg
r
a
t
o
rs
commit
|
commitdiff
|
tree
2018-08-21
Ber
k
Hes
s
Ensure domains are lar
g
e
e
no
u
gh for atom motion
commit
|
commitdiff
|
tree
2018-08-01
Pa
u
l B
a
uer
Fix -skip op
t
ion for gmx rms
commit
|
commitdiff
|
tree
2018-07-24
Paul Baue
r
C
h
ange ma
n
ual secti
o
n on
r
e
s
ta
r
ts w/o
c
h
eckpoint
commit
|
commitdiff
|
tree
2018-06-08
Paul Ba
u
er
Fix gmx solvate with
m
ultiple solvent molecule types
commit
|
commitdiff
|
tree
2018-05-30
Paul Bauer
Disa
l
low use
of empty box information in solvent files
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
S
plit up topology s
e
ction in manu
a
l
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Split up a
l
g
orithms manua
l
p
a
ge
commit
|
commitdiff
|
tree
2018-04-18
Paul Bauer
R
e
mo
v
e
obsolete
v
ar
i
able prec
g
r
o
fi
l
e
out
p
ut
commit
|
commitdiff
|
tree
2017-12-19
Pau
l
Bauer
R
e
move
d
-
s
kip option f
r
om
g
mx en
e
rgy
commit
|
commitdiff
|
tree
2017-12-11
P
a
ul Bauer
Few
e
r
messages when
-
cpi file is not pre
s
ent
commit
|
commitdiff
|
tree
2017-12-08
P
a
u
l Ba
u
e
r
Ad
d
info
r
mat
i
on
r
ega
r
ding xlc compiler
commit
|
commitdiff
|
tree