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GROMACS version 2019.4
2019-10-02
Paul Bauer
GROMACS version 2019
.
4
commit
|
commitdiff
|
tree
2019-10-01
Berk Hess
Always
output correct kinetic a
t
las
t
step
commit
|
commitdiff
|
tree
2019-09-02
Ber
k
Hess
Fix i
n
c
orre
c
t rvdw on GPU with rvd
w
<rcoulomb
commit
|
commitdiff
|
tree
2019-08-23
Erik Li
n
dahl
Def
a
ult to AVX2_256 SIMD
for
Z
e
n
2
commit
|
commitdiff
|
tree
2019-08-06
Mark
Abraham
F
ix for MSVC+CUDA
commit
|
commitdiff
|
tree
2019-08-02
Ber
k
Hess
Made gmx disre wo
r
k with non-conse
c
utively
labeled
.
.
.
commit
|
commitdiff
|
tree
2019-07-09
Pa
u
l Bauer
Fix l
i
nk to acp
y
pe reposito
r
y
commit
|
commitdiff
|
tree
2019-07-08
Paul
B
a
uer
F
i
x
issues found by
c
lang-tidy 7
commit
|
commitdiff
|
tree
2019-07-02
P
a
ul B
a
uer
Fix bug in g
m
x xpm2
p
s
commit
|
commitdiff
|
tree
2019-06-14
Pa
u
l Bauer
Prepare for 2019
.
4
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
V
ersion 2019
.
3
commit
|
commitdiff
|
tree
2019-06-14
Paul Bau
e
r
Merge branch release-2018 i
n
to rele
a
se-2019
commit
|
commitdiff
|
tree
2019-06-12
Paul Bauer
Fix qsort not
b
eing defined on A
p
ple Clang
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Extend informa
t
i
o
n
for gm
x
c
p
p syntax err
o
r
.
commit
|
commitdiff
|
tree
2019-05-29
Paul Bauer
V
ersion 2018
.
7
commit
|
commitdiff
|
tree
2019-05-27
Ber
k
Hess
Work around g
c
c 7 avx512 bug
commit
|
commitdiff
|
tree
2019-05-27
Paul Bauer
Ad
d
more in
f
o for w
r
ong line endings
commit
|
commitdiff
|
tree
2019-05-24
Paul Bauer
Fix me
m
brane e
m
b
edding
commit
|
commitdiff
|
tree
2019-05-23
Mark
A
b
ra
h
am
Revert "Fixed dvdlam
b
da for
S
HAKE + FE"
commit
|
commitdiff
|
tree
2019-05-23
Pau
l
Ba
u
er
Add check for alloca
t
ing too
m
any int
e
r
a
cti
o
n
s
commit
|
commitdiff
|
tree
2019-05-13
Paul B
a
uer
Prepare for 2018
.
7
commit
|
commitdiff
|
tree
2019-05-02
Paul Bau
e
r
Fix FPE in
d
o
_
steep
commit
|
commitdiff
|
tree
2019-04-16
Pa
u
l Bau
e
r
Prepare for vers
i
o
n 2019
.
3
commit
|
commitdiff
|
tree
2019-04-16
B
e
rk Hess
Make mdrun -nsteps work again
.
commit
|
commitdiff
|
tree
2019-04-15
Be
r
k
Hess
Upd
a
te 20
1
9
release notes for
i
ssue
2845
commit
|
commitdiff
|
tree
2019-04-15
Szilárd
P
áll
Add
u
ser g
u
ide note
on
A
V
X
5
12 t
h
rottle in
G
PU runs
commit
|
commitdiff
|
tree
2019-04-15
Berk Hess
D
i
s
allow pull geomet
r
y direction-periodic wi
t
h
AWH
commit
|
commitdiff
|
tree
2019-04-09
Mark Abraham
F
i
x ty
p
o in AVX
5
12 detection code
commit
|
commitdiff
|
tree
2019-03-12
Paul
B
a
uer
Fix f
o
rmattin
g
error in user guide refe
r
ence
commit
|
commitdiff
|
tree
2019-02-20
Paul Ba
u
er
Versio
n
2018
.
6
commit
|
commitdiff
|
tree
2019-02-19
Paul Bauer
Prepare
f
or 20
1
9
.
2
commit
|
commitdiff
|
tree
2019-02-19
Szilárd Páll
Di
s
able in
s
tructi
o
n fusion on
Po
w
e
r8
commit
|
commitdiff
|
tree
2019-02-15
P
a
ul Bauer
V
e
r
sion 2019
.
1
commit
|
commitdiff
|
tree
2019-02-15
Mark
A
braham
Im
p
rove
d
d
i
agnostics when PME cannot run on
G
PUs
commit
|
commitdiff
|
tree
2019-02-15
Berk Hess
Fix mass Delta H double c
o
u
nting
commit
|
commitdiff
|
tree
2019-02-15
Szil
á
rd Pál
l
Extend
p
erform
a
n
c
e consi
d
erations
o
n
b
o
nded offload
commit
|
commitdiff
|
tree
2019-01-25
Rolan
d
Schulz
Work-aro
u
n
d
for
I
CC bug in simd-t
e
s
t
s
commit
|
commitdiff
|
tree
2019-01-23
Paul Bauer
Change
g
cov t
o
run on bs-mic
commit
|
commitdiff
|
tree
2019-01-22
Paul Bauer
Prepare for 2018
.
6
commit
|
commitdiff
|
tree
2019-01-22
Pau
l
Bauer
Version 20
1
8
.
5
commit
|
commitdiff
|
tree
2019-01-21
Mark Abraha
m
F
i
x trjcon
v
-
n
d
e
c
commit
|
commitdiff
|
tree
2019-01-16
Paul Bauer
Fix m
e
mo
r
y le
a
k in s
o
lvate
commit
|
commitdiff
|
tree
2019-01-08
M
a
rk
A
braham
Fi
x
trjconv -ndec
commit
|
commitdiff
|
tree
2019-01-08
Mark Abraham
Simpl
i
fy
r
eporting of GPU
s
elec
t
io
n
commit
|
commitdiff
|
tree
2019-01-07
Paul
Ba
u
er
Remove
D
O
I
entries
when not on re
l
ease pa
t
ch
commit
|
commitdiff
|
tree
2019-01-02
Szilárd Páll
Do not whitelist the use
o
f Ope
n
CL 1
.
1 AP
I
commit
|
commitdiff
|
tree
2018-12-31
P
aul Ba
u
er
P
r
e
pare for
2019
.
1
commit
|
commitdiff
|
tree
2018-12-31
Pau
l
Bauer
GROM
A
CS 20
1
9 rele
a
se
commit
|
commitdiff
|
tree
2018-12-31
Kevin B
o
yd
Only r
e
port intr
a
-
s
i
m communic
a
tion wi
t
h multiple ranks
commit
|
commitdiff
|
tree
2018-12-31
Paul Bauer
M
e
rge
b
ranc
h
release-2018 into rele
a
se-2019
commit
|
commitdiff
|
tree
2018-12-22
Szilárd Páll
Runtime check of de
v
ic
e
O
p
enCL support
commit
|
commitdiff
|
tree
2018-12-21
Szil
á
rd Páll
Mak
e
jenkins own-fftw verify use l
o
c
a
l tarball
commit
|
commitdiff
|
tree
2018-12-19
Jiannan
Li
u
Missing factor of 2 in cos-accele
r
ation
commit
|
commitdiff
|
tree
2018-12-17
Paul
B
auer
Copy
p
arallelis
a
tion
i
nfo from o
l
d webpage
commit
|
commitdiff
|
tree
2018-12-17
Pau
l
Bauer
Mer
g
e b
r
a
n
c
h release-2018 into release-2019
commit
|
commitdiff
|
tree
2018-12-14
Berk Hess
F
ix LI
N
CS
t
ria
n
gle constrain
i
ng w
i
th Op
e
nMP
commit
|
commitdiff
|
tree
2018-12-14
P
aul Bauer
GROMA
C
S 2019 R
e
lease candidat
e
commit
|
commitdiff
|
tree
2018-12-14
B
e
rk H
e
ss
Fixed nul
l
ptr de
r
e
f
ence
in LINCS er
r
o
r
commit
|
commitdiff
|
tree
2018-12-14
M
agnus L
u
ndbor
g
S
et HAVE_LMF
I
T
pro
p
erly
commit
|
commitdiff
|
tree
2018-12-14
Be
r
k
H
ess
Fi
x
LINCS t
r
i
a
ngle c
o
nstrai
n
i
ng with Op
e
nM
P
commit
|
commitdiff
|
tree
2018-12-14
S
zilárd
Pál
l
Enable ARMPL
in t
h
e armclang bu
i
ld
commit
|
commitdiff
|
tree
2018-12-13
Ro
l
and Schulz
Remove unused MdrunComparisonFixt
u
re
commit
|
commitdiff
|
tree
2018-12-13
Szilárd Páll
Docu
m
ent th
e
FP exce
p
tion in cuFFT 7
.
0
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Disable
gmxapi b
y
defa
u
lt
commit
|
commitdiff
|
tree
2018-12-05
Berk H
e
ss
Add
u
p
d
ate groups to p
a
rallelizati
o
n docs
commit
|
commitdiff
|
tree
2018-12-03
Mark
Abr
a
ham
Move re
s
ponsibilit
y
f
o
r PME reduction to i
t
s modul
e
commit
|
commitdiff
|
tree
2018-11-30
Paul Bauer
Recreate flowchart figure
commit
|
commitdiff
|
tree
2018-11-29
Paul B
a
ue
r
Fix energy history reading
commit
|
commitdiff
|
tree
2018-11-29
Paul Ba
u
er
Ma
k
e Imagemag
i
ck avail
a
bi
l
ity
mo
r
e v
i
s
ible
commit
|
commitdiff
|
tree
2018-11-22
P
a
ul Bauer
Prepare for 2019 release can
d
idate
commit
|
commitdiff
|
tree
2018-11-22
Paul Bauer
GRO
M
A
C
S 2019 thir
d
bet
a
release
commit
|
commitdiff
|
tree
2018-11-21
P
aul Bauer
M
e
r
ge branch release-2018 i
n
to releas
e
-2019
commit
|
commitdiff
|
tree
2018-11-16
M
.
Eric I
r
rgang
Expa
n
d
gmxap
i
testing to i
n
clude thread-MPI
.
commit
|
commitdiff
|
tree
2018-11-14
Mark Abraham
M
o
r
e warnin
g
s
u
ppressions for QMMM code
commit
|
commitdiff
|
tree
2018-11-14
M
.
Er
i
c
I
rrgang
Note
G
MXA
P
I CMa
k
e variables an
d
build targets
.
commit
|
commitdiff
|
tree
2018-11-12
Paul B
a
uer
Upda
t
e
t
o prepare for 2018
.
5
point release
commit
|
commitdiff
|
tree
2018-11-12
Pau
l
Bau
e
r
Version 201
8
.
4
commit
|
commitdiff
|
tree
2018-11-09
Mark Abra
h
a
m
D
i
sabled FP
E
chec
k
i
n
g
for non
-
r
e
l
e
ase builds
commit
|
commitdiff
|
tree
2018-11-06
Paul
B
auer
Prepar
e
for b
e
ta3
commit
|
commitdiff
|
tree
2018-11-06
Paul
B
auer
GROMACS 2019 second be
t
a release
commit
|
commitdiff
|
tree
2018-11-05
Mark Abraham
R
emove source fi
l
e
wit
h
no cont
e
nt
commit
|
commitdiff
|
tree
2018-11-05
Pa
u
l
B
aue
r
Fix non ascii charact
e
rs
i
n manual references
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
Fix
f
ormattin
g
iss
u
e
commit
|
commitdiff
|
tree
2018-11-02
Mark Abraham
Quiet unused varia
b
le warnings
commit
|
commitdiff
|
tree
2018-11-01
M
.
Eric I
r
r
gang
Fully defi
n
e
s
y
m
b
ols i
n
restraintpote
n
t
i
a
l
.
h
commit
|
commitdiff
|
tree
2018-10-30
Mark Abraham
Updat
e
s to docs for
Ope
n
CL
support
commit
|
commitdiff
|
tree
2018-10-26
Paul Bauer
Fix link formatting in dev
e
loper manual
commit
|
commitdiff
|
tree
2018-10-26
P
a
ul Bau
e
r
Update
u
ser do
c
umentation ov
e
rview
commit
|
commitdiff
|
tree
2018-10-22
Paul Bauer
Prepare
for beta
2
commit
|
commitdiff
|
tree
2018-10-22
Paul
B
auer
GRO
M
ACS 2019 first beta relea
s
e
commit
|
commitdiff
|
tree
2018-10-18
Pa
u
l Bauer
Re
m
ove unused files in d
o
c
s
/manual
commit
|
commitdiff
|
tree
2018-10-18
P
a
ul B
a
u
er
Fix segmentation fa
u
l
t
in gmx
h
elix
commit
|
commitdiff
|
tree
2018-10-15
M
.
Eric Irrg
a
ng
Pre
p
aration for
de-duplicating mdrun setup
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric Irrgang
Add so
m
e
"
to do"s for MDModule
s
and Impl
.
commit
|
commitdiff
|
tree
2018-10-14
Mark Ab
r
aham
Fi
x
compile
r
warnings
commit
|
commitdiff
|
tree
2018-10-11
Mark Abraha
m
Ope
n
mdr
u
n l
o
g file only once
commit
|
commitdiff
|
tree
2018-10-10
Paul
B
auer
W
rong name
f
o
r rep
o
r
t-m
e
thods to
o
l
commit
|
commitdiff
|
tree
2018-10-10
Ber
k
Hess
Mo
v
e pull output functions to ou
t
put
.
cpp
commit
|
commitdiff
|
tree
2018-10-10
Berk
H
ess
Minor r
e
factori
n
g i
n
bonded threadi
n
g
commit
|
commitdiff
|
tree
2018-10-04
Berk Hess
Ad
d
note to avoid constraints=a
l
l-
b
onds
commit
|
commitdiff
|
tree
next