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GROMACS 2021 first beta release
2020-10-20
Paul Bauer
GRO
M
ACS
2
021 fi
r
st beta release
commit
|
commitdiff
|
tree
2020-10-20
P
aul
Bauer
Revert "GROMACS 2021 first beta release"
commit
|
commitdiff
|
tree
2020-10-20
Paul
Bauer
GROMACS 2021 firs
t
beta r
e
lease
commit
|
commitdiff
|
tree
2020-10-19
Paul Bau
e
r
Add release highli
g
hts
commit
|
commitdiff
|
tree
2020-10-19
P
a
ul Bauer
Revert "A
d
d muparser and
CMake
handling"
commit
|
commitdiff
|
tree
2020-10-19
Erik
Lindahl
New Twitt
e
r-based quote
commit
|
commitdiff
|
tree
2020-10-19
A
la
n
G
ray
Halo exchange unit test
f
or
p
re-exis
t
in
g
CPU
c
od
e
path
commit
|
commitdiff
|
tree
2020-10-16
Magnus Lund
b
or
g
When l
o
a
ding AWH
user data do not conv
o
l
v
e
t
h
e b
i
as
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
Mark Abra
h
am
Fixes for clang
1
1
commit
|
commitdiff
|
tree
2020-10-15
Andrey
A
lekseenko
I
n
c
rease
t
o
lerances for NBlibTest
.
Sp
c
MethanolForcesAreCorrec
.
.
.
commit
|
commitdiff
|
tree
2020-10-14
Mark Ab
r
aha
m
Fix bonded tes
t
s
commit
|
commitdiff
|
tree
2020-10-14
Andre
y
Ale
k
seenko
Re
v
e
r
t
"
CUDA nightly
fail
:
Dirty hack"
commit
|
commitdiff
|
tree
2020-10-13
Joe Jordan
Fix s
e
gf
a
ult in pull r
e
ad
i
n
g
commit
|
commitdiff
|
tree
2020-10-09
An
d
re
y
A
lekseenko
api/nblib/tests/integrato
r
.
cpp
:
Minor
c
hanges
suggested by
Paul Bauer
.
commit
|
commitdiff
|
tree
2020-10-09
Artem Zhmurov
C
ool quote picking ca
n
fre
e
ze when hardware random
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
Christian
Blau
Remove
d
ysfunctional QM
M
M i
n
te
r
face pt5
commit
|
commitdiff
|
tree
2020-10-09
P
a
u
l Bauer
R
emove under
t
h
e ho
o
d ed
i
t
i
n
g o
f
pdb file
s
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix download location for
r
egressiontests
commit
|
commitdiff
|
tree
2020-10-07
A
n
drey Aleks
e
enko
mdlib/t
e
s
ts/leap
f
r
og:
M
a
k
e
G
PU tests more platform
.
.
.
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix SYCL compilation
commit
|
commitdiff
|
tree
2020-10-07
Pa
u
l Bau
e
r
Me
r
ge
b
ranch 'origin/rel
e
a
s
e-2020'
i
nto
m
erge-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
P
aul Bauer
Prepare
f
or
G
ROMACS 2020
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
E
r
i
c Irrga
n
g
D
o
n't ov
e
rride user
provided CMAKE_OS
X
_DEP
L
OYMENT_TARGET
.
commit
|
commitdiff
|
tree
2020-10-05
Pascal M
e
rz
Fix ForceBuffers compile
r
warning
commit
|
commitdiff
|
tree
2020-10-02
Mar
k
Abraham
C
l
eaned up C
U
D
A
compilatio
n
commit
|
commitdiff
|
tree
2020-10-02
P
a
ul Bauer
Work-around for RDRAND returni
n
g
-1 on Ryzen
commit
|
commitdiff
|
tree
2020-10-02
M
.
Eric
I
rrgang
L
et
g
mxapi i
n
stallation record
t
he
G
ROMACS library
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
Paul Bauer
Remove an
o
nymo
u
s
n
amespace in ARM SVE header
commit
|
commitdiff
|
tree
2020-10-02
Mark Ab
r
aha
m
Update GoogleTe
s
t
t
o
v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
Pa
u
l
B
au
e
r
F
ix
p
ost m
e
rge acceptance
p
ipeli
n
e for re
l
eas
e
-
2020
commit
|
commitdiff
|
tree
2020-10-01
Berk Hess
Move computeSlowFo
r
ces i
n
t
o
stepWork
commit
|
commitdiff
|
tree
2020-09-30
Pa
u
l Bau
e
r
R
e
v
ert "Add ne
w
GROMACS logo
a
nd us
e
it in the manua
l
.
"
commit
|
commitdiff
|
tree
2020-09-30
Pascal Merz
Fix bug rese
t
ting
m
datoms masses t
o
lambda=0
s
t
ate
commit
|
commitdiff
|
tree
2020-09-30
Pasc
a
l
M
erz
Fix #3694
commit
|
commitdiff
|
tree
2020-09-30
Artem Z
h
mu
r
ov
Restore destructo
r
for GpuTest
a
nd gmx_hw_
i
nfo_t
commit
|
commitdiff
|
tree
2020-09-29
Artem Z
h
mu
r
ov
Don't
u
se fah_fsync
commit
|
commitdiff
|
tree
2020-09-29
Artem
Zhmur
o
v
Remove two
-
stage
initiali
z
ation in Devi
c
eStream
commit
|
commitdiff
|
tree
2020-09-29
Alan Gray
Redevelopment of GP
U
Force Reduct
i
on/Buffer Ops
commit
|
commitdiff
|
tree
2020-09-28
Paul Bauer
Chang
e
d
own
l
oad for
regress
i
ontest away from
gerrit
commit
|
commitdiff
|
tree
2020-09-28
Giovanni
Bussi
Fixed incorrect
e
n
u
m
commit
|
commitdiff
|
tree
2020-09-28
A
r
t
em Zhmu
r
ov
add detection of CPX 5300
w
/ 2FMAs
commit
|
commitdiff
|
tree
2020-09-25
Pa
u
l Bau
e
r
Fix bad
l
ogic in regressiontest branch
s
election
commit
|
commitdiff
|
tree
2020-09-24
Paul Bauer
Allow dep
l
oyment of
ni
g
htly webpa
g
e to s
e
rver
commit
|
commitdiff
|
tree
2020-09-23
A
l
an
G
ray
A
d
d regressi
o
n tests for
gpucomm paths
commit
|
commitdiff
|
tree
2020-09-22
Christian Blau
Nelde
r
-Mead d
o
wnh
i
ll simple
x
op
t
imisati
o
n
commit
|
commitdiff
|
tree
2020-09-21
P
ascal M
e
rz
C
heckpoin
t
d
a
ta
D
D follow
u
p
commit
|
commitdiff
|
tree
2020-09-21
Gilles Goua
i
llard
e
t
simd/impl_non
e
: add mi
s
sing
macros
commit
|
commitdiff
|
tree
2020-09-21
Magnus L
u
nd
b
org
AWH a
v
oid constru
c
tors
o
nly di
f
feri
n
g
i
n parameter
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
A
r
tem
Z
hmurov
Do not ru
n
P
i
nne
d
MemoryCheckerTest when there are
n
o
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Andrey Alekseen
k
o
Add NVID
I
A GPU com
p
atibility c
h
ec
k
,
f
o
llowing issue
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem Zhmurov
Set active dev
i
ce when the
de
v
ice stream manager is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
A
rtem Zhm
u
rov
Al
l
ow
using old environment variables,
but print d
e
p
r
ecation
.
.
.
commit
|
commitdiff
|
tree
2020-09-18
Be
r
k Hess
Remov
e
cutoff_sc
h
eme from t_
f
orcerec an
d
int
e
raction_const_t
commit
|
commitdiff
|
tree
2020-09-17
Artem
Z
hmur
o
v
Remove the
C
PU hardware con
t
ex
t
f
r
om the genera
l
list
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
Mark Abr
a
h
a
m
Activate AMD OpenCL build i
n
release
m
a
trix
commit
|
commitdiff
|
tree
2020-09-16
Pau
l
Bauer
Br
e
a
k off s
o
me
t
ests fro
m
mdru
n
tests
commit
|
commitdiff
|
tree
2020-09-16
C
h
ristian
Blau
Exten
d
user doc
s
on affine transformations for densities
commit
|
commitdiff
|
tree
2020-09-16
Pascal Merz
I
m
plement mo
d
u
l
ar checkpointing
commit
|
commitdiff
|
tree
2020-09-15
Arte
m
Z
hmurov
U
se
com
m
on device context header for OpenCL
commit
|
commitdiff
|
tree
2020-09-15
Paul B
a
uer
Brea
k
off some t
e
sts from mdrun te
s
ts
commit
|
commitdiff
|
tree
2020-09-15
M
.
Er
i
c
I
rrgang
R
e
move outdated
workaround
.
commit
|
commitdiff
|
tree
2020-09-15
Berk Hess
O
nly extend Ewa
l
d ta
b
le when necessary
commit
|
commitdiff
|
tree
2020-09-15
Erik L
i
ndahl
E
na
b
le GMX_GPU=SYCL c
o
mpile
s
commit
|
commitdiff
|
tree
2020-09-15
P
aul Bauer
Fi
x
mis
s
ing include for MSVC build
commit
|
commitdiff
|
tree
2020-09-15
Alan Gray
P
a
ss dev
F
lags into createSimulationWorkload r
e
p
l
acing
.
.
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
Eric Irrgang
R
e
fine
t
h
e CM
a
keLists
.
txt for MPI g
m
x
a
pi t
e
s
ts
.
commit
|
commitdiff
|
tree
2020-09-13
Berk Hess
De
c
oup
l
e nsttcou
p
le and
nstpcouple from nstlis
t
commit
|
commitdiff
|
tree
2020-09-11
Arte
m
Zhmurov
Def
i
n
e s
t
ub
s
for GPU data
structures in SYCL to m
a
ke
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Rola
n
d
S
chul
z
Fix
V
isual S
t
udio build
commit
|
commitdiff
|
tree
2020-09-10
Rola
n
d S
c
hulz
Simpify Checkp
o
intData
commit
|
commitdiff
|
tree
2020-09-08
Ala
n
Gray
Bug fix in c
a
ll to devic
e
StreamManager
constr
u
ct
o
r
commit
|
commitdiff
|
tree
2020-09-08
Pascal Merz
Make legacy ene
r
gy
ele
m
ents use CheckpointD
a
ta
commit
|
commitdiff
|
tree
2020-09-07
Artem Zhmur
o
v
A
cc
e
ss the de
v
ice sta
t
us d
i
rectly, remo
v
e th
e
gette
r
commit
|
commitdiff
|
tree
2020-09-06
P
a
scal Merz
Prep
a
re legacy chec
k
point
f
or
m
o
dular simulator c
h
e
ckpointi
n
g
commit
|
commitdiff
|
tree
2020-09-03
M
a
g
nus Lun
d
b
o
rg
Print
l
ambda
sta
t
e to log fi
l
e
if
using
AWH for FEP
.
commit
|
commitdiff
|
tree
2020-09-02
Berk He
s
s
Enable spl
i
tting of
listed int
e
rac
t
ion calculation
commit
|
commitdiff
|
tree
2020-09-02
Gilles Gouaillardet
F
ix improved S
I
MD ang
l
es()
commit
|
commitdiff
|
tree
2020-08-31
Paul
Bauer
Merge br
a
nch 're
l
ease-2020' into ma
s
te
r
commit
|
commitdiff
|
tree
2020-08-26
Mark Abraham
Permit buil
d
with CUDA 11
.
0
commit
|
commitdiff
|
tree
2020-08-26
G
illes Gouai
l
lar
d
et
f
ix c
h
eck_assign_interactions_ato
m
()
commit
|
commitdiff
|
tree
2020-08-20
Erik Lindahl
Enable CI testing of OpenAPI / OpenCL
commit
|
commitdiff
|
tree
2020-08-17
M
a
r
k Abraham
Restore use of CUDA 11
.
0 in CI
commit
|
commitdiff
|
tree
2020-08-17
P
aul B
a
u
er
Fix clang-format
commit
|
commitdiff
|
tree
2020-08-17
M
a
rk A
b
raham
Buil
d
fewer unnecessary SIMD kernels in
C
I
commit
|
commitdiff
|
tree
2020-08-16
Pascal Merz
M
odula
r
simulat
o
r: Don
'
t wra
p
s
t
d::function in unique_pt
r
commit
|
commitdiff
|
tree
2020-08-14
Ar
t
e
m
Z
h
m
u
rov
Fix Device
S
treamManager tests
commit
|
commitdiff
|
tree
2020-08-12
Jeff Hamm
o
nd
i
m
ple
m
e
n
t AVX-512 se
c
on
d
FMA
d
e
tecti
o
n
commit
|
commitdiff
|
tree
2020-08-07
M
a
rk
A
brah
a
m
Fix
r
elease buil
d
warning
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric Irr
g
ang
Fix some minor ty
p
es
e
tting issues
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eri
c
Irrgang
Imp
r
ove
i
nstall docs links
.
commit
|
commitdiff
|
tree
2020-07-31
Berk Hess
M
ove foreign pot
e
ntial e
n
ergy acc
u
mu
l
a
tion
commit
|
commitdiff
|
tree
2020-07-29
M
.
E
ric I
r
rgang
Use
G
MXAPI CMake option guar
d
for gmxapi t
a
r
get declaratio
n
.
commit
|
commitdiff
|
tree
2020-07-29
Kevin
Boyd
Fix undefined beh
a
vior f
l
agged
by UBSAN
commit
|
commitdiff
|
tree
2020-07-29
Artem Zhmurov
Rev
e
rt c++
-
17 features tha
t
ar
e
not support
e
d by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
Paul Bauer
Rever
t
"C
h
ange bui
l
ds th
a
t
u
se
f
aili
n
g docker containers"
commit
|
commitdiff
|
tree
2020-07-09
Paul Bauer
Prepar
e
for GROMACS 2
0
2
0
.
4
commit
|
commitdiff
|
tree
2020-07-09
Paul Ba
u
er
GROMAC
S
version 2020
.
3
commit
|
commitdiff
|
tree
2020-07-01
Roland Schulz
Simplify Iter
a
tors
commit
|
commitdiff
|
tree
2020-07-01
Paul Bauer
Disable failin
g
builds fo
r
master
br
a
n
c
h
commit
|
commitdiff
|
tree
2020-06-26
Pa
u
l Bauer
Make
DS
S
P
default pat
h
confi
g
urable
commit
|
commitdiff
|
tree
next