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GROMACS version 2019.4
2019-10-02
Paul Bauer
GROMACS version
2019
.
4
commit
|
commitdiff
|
tree
2019-10-01
Berk Hes
s
A
l
ways out
p
ut c
o
rrect
k
inetic at last step
commit
|
commitdiff
|
tree
2019-09-02
Ber
k
Hess
Fix inco
r
rect rv
d
w on GPU with rvdw
<
r
coulomb
commit
|
commitdiff
|
tree
2019-08-23
Erik Lindahl
D
e
f
a
ult to AV
X
2_256 SIMD fo
r
Ze
n
2
commit
|
commitdiff
|
tree
2019-08-06
Mark Abraham
Fix for
MS
V
C+CUDA
commit
|
commitdiff
|
tree
2019-08-02
Be
r
k
Hess
Made gmx disr
e
work
w
i
t
h
non-cons
e
cu
t
ively labeled
.
.
.
commit
|
commitdiff
|
tree
2019-07-09
P
a
ul Bauer
Fix link to a
c
pype r
e
po
s
itory
commit
|
commitdiff
|
tree
2019-07-08
Paul Bauer
F
i
x is
s
ues found
b
y clang-tid
y
7
commit
|
commitdiff
|
tree
2019-07-02
Paul Bauer
Fix bug i
n
g
m
x
xpm2ps
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
Prepare
f
or
2019
.
4
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
Version 2019
.
3
commit
|
commitdiff
|
tree
2019-06-14
Paul
Ba
u
er
M
erge br
a
nch relea
s
e-2018 i
n
to releas
e
-
2
019
commit
|
commitdiff
|
tree
2019-06-12
Paul Baue
r
Fix q
s
ort not being def
i
n
ed on Apple Clan
g
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Extend
i
n
f
ormation for gmx
c
pp syntax erro
r
.
commit
|
commitdiff
|
tree
2019-05-29
Pau
l
Bauer
Version
2
0
18
.
7
commit
|
commitdiff
|
tree
2019-05-27
B
erk Hess
Wo
r
k around gc
c
7 avx51
2
bug
commit
|
commitdiff
|
tree
2019-05-27
Pa
u
l Bauer
Add more info for wrong line
e
n
dings
commit
|
commitdiff
|
tree
2019-05-24
Pa
u
l
Bauer
Fix m
e
mb
r
a
n
e embedding
commit
|
commitdiff
|
tree
2019-05-23
Mark Abrah
a
m
R
e
v
ert "Fix
e
d d
v
dlambda
f
o
r SHAK
E
+ FE"
commit
|
commitdiff
|
tree
2019-05-23
Paul Bauer
Add check fo
r
allocating
too
m
a
n
y
interactio
n
s
commit
|
commitdiff
|
tree
2019-05-13
Paul Bauer
Prepa
r
e for 20
1
8
.
7
commit
|
commitdiff
|
tree
2019-05-02
Paul Bau
e
r
Fi
x
FPE in do_steep
commit
|
commitdiff
|
tree
2019-04-16
Paul Bauer
Pre
p
are for versio
n
2019
.
3
commit
|
commitdiff
|
tree
2019-04-16
Be
r
k Hess
Make mdrun
-
ns
t
e
ps work agai
n
.
commit
|
commitdiff
|
tree
2019-04-15
B
erk Hess
U
p
date 2019 release
n
otes for iss
u
e
2845
commit
|
commitdiff
|
tree
2019-04-15
Szilárd P
á
l
l
Add user guide note on AVX5
1
2 t
h
rott
l
e in GPU run
s
commit
|
commitdiff
|
tree
2019-04-15
Berk Hess
Disallow pull g
e
ometry directio
n
-pe
r
i
odic with AWH
commit
|
commitdiff
|
tree
2019-04-09
Mar
k
A
bra
h
am
Fix typo in
AVX512 detection c
o
de
commit
|
commitdiff
|
tree
2019-03-12
Paul Bau
e
r
F
ix
formatting
e
rr
o
r in user guide reference
commit
|
commitdiff
|
tree
2019-02-20
Paul
B
a
u
er
Version 2018
.
6
commit
|
commitdiff
|
tree
2019-02-19
Paul Bauer
Pre
p
are for 2019
.
2
commit
|
commitdiff
|
tree
2019-02-19
S
z
il
á
r
d P
á
ll
Dis
a
ble ins
t
ruction fusion on P
o
wer8
commit
|
commitdiff
|
tree
2019-02-15
Paul B
a
uer
Ver
s
ion 2
0
19
.
1
commit
|
commitdiff
|
tree
2019-02-15
Mark Abraham
Improved diagnostics when PME
c
annot run o
n
GPUs
commit
|
commitdiff
|
tree
2019-02-15
B
e
rk Hess
F
i
x
mas
s
Delta H double
c
ounting
commit
|
commitdiff
|
tree
2019-02-15
Sz
i
lárd Páll
Extend perf
o
rmance consider
a
t
i
ons
o
n
bonded offlo
a
d
commit
|
commitdiff
|
tree
2019-01-25
Rol
a
nd Sch
u
lz
Work-aro
u
nd fo
r
ICC bug
in simd-tests
commit
|
commitdiff
|
tree
2019-01-23
Paul Bauer
Change gcov
to run o
n
b
s
-mic
commit
|
commitdiff
|
tree
2019-01-22
Pa
u
l Baue
r
P
r
epare for 2018
.
6
commit
|
commitdiff
|
tree
2019-01-22
Paul Bau
e
r
Ver
s
i
o
n 2
0
1
8
.
5
commit
|
commitdiff
|
tree
2019-01-21
Mark Abraham
Fi
x
trjconv -ndec
commit
|
commitdiff
|
tree
2019-01-16
Paul
B
auer
F
ix
me
m
ory
l
eak
in solvate
commit
|
commitdiff
|
tree
2019-01-08
Mar
k
A
braham
Fix t
r
jconv -ndec
commit
|
commitdiff
|
tree
2019-01-08
Mark Abraham
S
implify repo
r
ting of GP
U
selection
commit
|
commitdiff
|
tree
2019-01-07
Paul Bauer
Rem
o
ve DOI ent
r
ies
w
hen not on release patch
commit
|
commitdiff
|
tree
2019-01-02
Szilár
d
Páll
D
o
not white
l
ist
t
he u
s
e of OpenC
L
1
.
1 API
commit
|
commitdiff
|
tree
2018-12-31
P
aul Bauer
Prep
a
re for 201
9
.
1
commit
|
commitdiff
|
tree
2018-12-31
P
a
u
l
B
auer
G
ROMACS 2
0
19 release
commit
|
commitdiff
|
tree
2018-12-31
Kevin Bo
y
d
Only report
intra-sim communicat
i
o
n
with m
u
ltiple ranks
commit
|
commitdiff
|
tree
2018-12-31
Paul
Baue
r
Merge branch r
e
l
e
ase-2018 into
r
elease-2019
commit
|
commitdiff
|
tree
2018-12-22
Szilárd Páll
Runtime
check of device
Ope
n
CL
support
commit
|
commitdiff
|
tree
2018-12-21
Sz
i
lárd Páll
M
ake jenkins
o
wn-fftw ver
i
fy use lo
c
al ta
r
ball
commit
|
commitdiff
|
tree
2018-12-19
J
ian
n
an
L
i
u
Missing factor of 2 in
c
os-acceleration
commit
|
commitdiff
|
tree
2018-12-17
P
aul B
a
uer
C
o
py paralleli
s
ation
inf
o
f
rom
o
ld webpage
commit
|
commitdiff
|
tree
2018-12-17
P
aul Baue
r
Mer
g
e
branch releas
e
-2018
i
n
to release-2019
commit
|
commitdiff
|
tree
2018-12-14
Berk He
s
s
Fi
x
LIN
C
S tr
i
angle constraining with O
p
enMP
commit
|
commitdiff
|
tree
2018-12-14
P
au
l
Bauer
G
R
OMACS
2
01
9
Release
c
a
ndidate
commit
|
commitdiff
|
tree
2018-12-14
Be
r
k Hess
Fi
x
ed nullptr derefe
n
c
e
in LINCS error
commit
|
commitdiff
|
tree
2018-12-14
M
agnus Lundborg
Set HAVE_LMFIT prope
r
ly
commit
|
commitdiff
|
tree
2018-12-14
Berk
H
e
s
s
Fix LINCS triangle constrai
n
ing with
O
penMP
commit
|
commitdiff
|
tree
2018-12-14
Szilár
d
Pá
l
l
Enable ARMPL
i
n
t
h
e
armclan
g
buil
d
commit
|
commitdiff
|
tree
2018-12-13
Roland Schulz
Remove unused MdrunC
o
mparis
o
nFixture
commit
|
commitdiff
|
tree
2018-12-13
S
z
ilár
d
P
á
l
l
Docum
e
nt t
h
e FP
exception in
cuFFT 7
.
0
commit
|
commitdiff
|
tree
2018-12-10
Paul Baue
r
Disable
gmxapi by default
commit
|
commitdiff
|
tree
2018-12-05
Berk Hess
Add update g
r
o
ups to
p
arallelization docs
commit
|
commitdiff
|
tree
2018-12-03
Mark Abraham
Move responsibility for PME
reduction t
o
i
ts module
commit
|
commitdiff
|
tree
2018-11-30
P
a
u
l Baue
r
Recreate flo
w
chart
figure
commit
|
commitdiff
|
tree
2018-11-29
Paul
Baue
r
Fix energy hi
s
tory re
a
din
g
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Make Image
m
agick availabil
i
ty
mor
e
visib
l
e
commit
|
commitdiff
|
tree
2018-11-22
Paul Ba
u
er
P
r
epare
f
o
r
2
019
r
elease candid
a
t
e
commit
|
commitdiff
|
tree
2018-11-22
Paul Baue
r
GROMACS 2019 third be
t
a release
commit
|
commitdiff
|
tree
2018-11-21
Pau
l
Bauer
Merge branch re
l
ea
s
e
-2018 into rele
a
s
e
-2019
commit
|
commitdiff
|
tree
2018-11-16
M
.
Eric
Irrgang
Exp
a
nd gmxapi testin
g
to in
c
lude
thread-M
P
I
.
commit
|
commitdiff
|
tree
2018-11-14
Mark
A
braha
m
More war
n
ing suppres
s
i
on
s
for
QMM
M
c
o
d
e
commit
|
commitdiff
|
tree
2018-11-14
M
.
E
ric Irrgang
Not
e
GMXAPI CMake variabl
e
s an
d
buil
d
t
argets
.
commit
|
commitdiff
|
tree
2018-11-12
Paul Bau
e
r
Update
t
o prepare for 2018
.
5 point release
commit
|
commitdiff
|
tree
2018-11-12
P
a
ul B
a
uer
Version 2018
.
4
commit
|
commitdiff
|
tree
2018-11-09
Mark Abraham
Di
s
abled FPE
checking for non-releas
e
builds
commit
|
commitdiff
|
tree
2018-11-06
Pau
l
Bauer
Prepare for beta3
commit
|
commitdiff
|
tree
2018-11-06
Paul
Bau
e
r
GRO
M
A
CS 2019 secon
d
b
e
ta
r
elease
commit
|
commitdiff
|
tree
2018-11-05
M
a
r
k
Abrah
a
m
Remove so
u
rc
e
fi
l
e
wit
h
no cont
e
nt
commit
|
commitdiff
|
tree
2018-11-05
Paul B
a
u
e
r
Fix non asci
i
c
h
aract
e
rs in man
u
al references
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
F
i
x formattin
g
issue
commit
|
commitdiff
|
tree
2018-11-02
Mark Abraha
m
Quiet unused
v
ari
a
b
le warnings
commit
|
commitdiff
|
tree
2018-11-01
M
.
E
r
ic
I
rrgang
Ful
l
y defi
n
e sy
m
bols in
restraintpotential
.
h
commit
|
commitdiff
|
tree
2018-10-30
Mark Abraham
Updates
t
o
d
oc
s
for OpenCL support
commit
|
commitdiff
|
tree
2018-10-26
P
a
u
l Ba
u
e
r
Fi
x
link formatting in developer manu
a
l
commit
|
commitdiff
|
tree
2018-10-26
Paul Bauer
Update user doc
u
mentation o
v
ervi
e
w
commit
|
commitdiff
|
tree
2018-10-22
Paul
Bauer
Prepare for b
e
ta 2
commit
|
commitdiff
|
tree
2018-10-22
Pa
u
l Bauer
GROMACS 2019 first
b
eta release
commit
|
commitdiff
|
tree
2018-10-18
Paul Bau
e
r
Remove unused fil
e
s
in d
o
cs/manual
commit
|
commitdiff
|
tree
2018-10-18
Paul
B
auer
F
ix segmentat
i
o
n
fault
i
n gmx h
e
lix
commit
|
commitdiff
|
tree
2018-10-15
M
.
Eric
I
rrgang
Prep
a
ration
f
or d
e
-du
p
licating mdrun setup
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric Irrg
a
ng
Add s
o
me "to do"s for MD
M
odules and I
m
p
l
.
commit
|
commitdiff
|
tree
2018-10-14
M
ark
A
braham
Fix compiler warnings
commit
|
commitdiff
|
tree
2018-10-11
Ma
r
k Abraham
Open m
d
run log
f
i
le
onl
y
o
n
ce
commit
|
commitdiff
|
tree
2018-10-10
P
a
ul Bauer
Wr
o
ng name for
r
eport-meth
o
ds to
o
l
commit
|
commitdiff
|
tree
2018-10-10
Berk He
s
s
Move p
u
ll output
f
un
c
t
i
ons to outpu
t
.
cpp
commit
|
commitdiff
|
tree
2018-10-10
Berk Hess
M
inor r
e
fa
c
toring in bonded threadin
g
commit
|
commitdiff
|
tree
2018-10-04
Berk Hess
Add note to a
v
oi
d
cons
t
raints
=
all-bonds
commit
|
commitdiff
|
tree
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