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Improved variable names in FEP nonbonded kernel
2020-12-10
Magnus Lundborg
Improved v
a
r
i
a
b
le names in FEP nonbonded
kernel
commit
|
commitdiff
|
tree
2020-12-04
Magnus Lundborg
Ad
d
e
d
s
c
alar f
u
nctions cbrt as wel
l
as masked Rcp
commit
|
commitdiff
|
tree
2020-12-04
Mark Ab
r
aha
m
Fix mdrun-only build
commit
|
commitdiff
|
tree
2020-11-24
Paul Bauer
Merge
bran
c
h 'origin/
r
elease-2021' int
o
merge-
2
021
.
.
.
commit
|
commitdiff
|
tree
2020-11-24
Paul Bau
e
r
Mer
g
e branch 'origin/rele
a
s
e
-20
2
0' into me
r
ge-2
0
20
.
.
.
commit
|
commitdiff
|
tree
2020-11-24
Eri
k
Lindahl
Make sure frexp() retu
r
ns corr
e
ct for argumen
t
0
.
0
commit
|
commitdiff
|
tree
2020-11-24
Artem Zh
m
urov
I
mprove handling of CUDA
A
PI errors
commit
|
commitdiff
|
tree
2020-11-23
M
.
E
r
ic Irr
g
ang
Look for the va
r
ious poss
i
ble na
m
e
s of the
gromacs
.
.
.
commit
|
commitdiff
|
tree
2020-11-20
P
a
ul Bauer
Fi
x
missing copyr
i
ght changes
commit
|
commitdiff
|
tree
2020-11-17
J
o
e Jordan
R
emove
s
ome e
x
traneous
compiler f
l
ags from
n
blib
commit
|
commitdiff
|
tree
2020-11-13
Gilles Go
u
aillard
e
t
Detect ARM SV
E
Ve
c
tor
l
ength if poss
i
ble
commit
|
commitdiff
|
tree
2020-11-13
M
.
Eric Irrgang
Provide a
c
atch-a
l
l ta
r
get for library modules
.
commit
|
commitdiff
|
tree
2020-11-12
Paul
B
auer
Fix th
r
ead
m
pi
linking for mdrun only b
u
ild
commit
|
commitdiff
|
tree
2020-11-12
Paul Bauer
Restore correct dynamics linking behaviour
commit
|
commitdiff
|
tree
2020-11-11
Paul Bauer
F
i
x gmx do_d
s
sp CHARMM
s
upport
commit
|
commitdiff
|
tree
2020-11-11
P
aul Bau
e
r
F
i
x segmentation fault in gmx pairdist
commit
|
commitdiff
|
tree
2020-11-10
Berk Hess
Fix dH
d
l and foreig
n
energ
y
clea
r
ing at checkpoint
i
ng
commit
|
commitdiff
|
tree
2020-11-09
Andrey A
l
ekseen
k
o
A
d
d SYCL impleme
n
tation of
L
e
apFrogGpu
commit
|
commitdiff
|
tree
2020-11-09
Joe Jordan
Add backend f
o
r nblib
listed
for
c
es API
commit
|
commitdiff
|
tree
2020-11-09
Artem Zhmurov
Re
m
ove
s
ourc
e
f
ile
that is no longe
r
i
n use
commit
|
commitdiff
|
tree
2020-11-09
B
e
rk
H
e
ss
Move implementation to
cpp file
commit
|
commitdiff
|
tree
2020-11-09
Alan Gray
Use dynamically allo
c
ated un
i
que po
i
nter
s
for GPU halo
.
.
.
commit
|
commitdiff
|
tree
2020-11-05
P
aul Bau
e
r
All
o
w pd
b
2
gmx to
handl
e
cyclic molecules
commit
|
commitdiff
|
tree
2020-11-05
Paul
B
auer
Allow CUDA buil
d
t
est
s
to succeed wi
t
hout
GPU
commit
|
commitdiff
|
tree
2020-11-05
Paul Bauer
Merge
branch
'
origi
n
/
r
ele
a
se-2021' into merge-2021
.
.
.
commit
|
commitdiff
|
tree
2020-11-05
M
a
rk A
b
raham
S
t
op s
h
owing wr
o
ng
R
EADME on GitHu
b
front page
commit
|
commitdiff
|
tree
2020-11-05
P
a
ul
B
auer
L
i
m
it paralleli
s
m in
G
ithub CI
commit
|
commitdiff
|
tree
2020-11-05
Berk
H
e
ss
Dis
a
ble MTS with SD inte
g
rato
r
commit
|
commitdiff
|
tree
2020-11-05
M
ark Abraham
Improve issues with CUDA interacting w
i
th std flags
commit
|
commitdiff
|
tree
2020-11-03
Alan Gray
Extend halo
e
xchange unit
t
e
s
t to GPU co
d
epath
commit
|
commitdiff
|
tree
2020-11-03
Gilles Gou
a
ill
a
rdet
timing: try to
d
i
rectly retrieve gmx_cycles_calib
r
ate
.
.
.
commit
|
commitdiff
|
tree
2020-11-03
Artem
Zhm
u
rov
Ma
k
e the messa
g
e why GPU bondeds ar
e
not available
.
.
.
commit
|
commitdiff
|
tree
2020-11-03
Paul B
a
uer
Add Cla
n
g
CUDA
b
uild
t
o C
I
commit
|
commitdiff
|
tree
2020-11-02
M
.
Eric Irr
g
ang
R
emove an u
n
necessa
r
y transitiv
e
depende
n
cy of imp
o
r
t
ed
.
.
.
commit
|
commitdiff
|
tree
2020-10-30
Pa
u
l Bauer
Add mis
s
i
ng fix
for Clan
g
CU
D
A
commit
|
commitdiff
|
tree
2020-10-30
J
o
e Jo
r
dan
Introd
u
ce nbl
i
b v
e
rsionin
g
commit
|
commitdiff
|
tree
2020-10-30
Andrey Al
e
kseenko
R
e
work ha
n
dling
of PATH-like vari
a
b
le
s
in GMX
R
C
.
bash/zsh
commit
|
commitdiff
|
tree
2020-10-29
Paul
B
auer
Fix CUDA
c
ode
i
ssue
s
commit
|
commitdiff
|
tree
2020-10-29
P
a
u
l Bau
e
r
De
f
ault ini
t
iali
z
e pull datastructur
e
s
commit
|
commitdiff
|
tree
2020-10-28
Berk He
s
s
Correct AWH initial
h
i
stogr
a
m
size
commit
|
commitdiff
|
tree
2020-10-28
Gilles Gouaillardet
options: ad
d
t
he eftCSV OptionF
i
leType
commit
|
commitdiff
|
tree
2020-10-27
P
au
l
Bau
e
r
Mix minor clang-
t
idy wa
r
ning
in d
o
uble
commit
|
commitdiff
|
tree
2020-10-27
M
.
E
ri
c
Irrgan
g
Us
e
th
e
co
r
r
e
c
t
C
I
scrip
t
for sampl
e
_r
e
strain
t
job
s
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eri
c
I
r
rgang
Normalize Fi
n
dMPI
h
ints
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Irrgang
C
lari
f
y behavior of LegacyMdrunOp
t
i
o
n
s
.
commit
|
commitdiff
|
tree
2020-10-27
Berk Hess
Ref
a
ctor MTS pr
e
p
r
ocessi
n
g an
d
checking
commit
|
commitdiff
|
tree
2020-10-26
Roland S
c
h
u
lz
Make insta
l
l-guide MPI
c
onsistent
commit
|
commitdiff
|
tree
2020-10-26
Arte
m
Zhmurov
Clear c
o
nstr
a
ints R
M
SD values
up
o
n
d
omains r
e
set
commit
|
commitdiff
|
tree
2020-10-22
M
.
Eric I
r
rgang
U
se u
p
dat
e
d CI pipeline rules
f
or Python
p
acka
g
e
t
ests
.
commit
|
commitdiff
|
tree
2020-10-22
Artem Zhmu
r
o
v
Fix format
t
ing o
f
the autho
r
s
lis
t
commit
|
commitdiff
|
tree
2020-10-21
Chri
s
tian Blau
Ensu
r
e that gmx covar does not
a
ccess indic
e
s
ou
t
of
.
.
.
commit
|
commitdiff
|
tree
2020-10-21
Szi
l
á
r
d Páll
Add missing cycle countin
g
fo
r
G
PU halo
exchange call
s
commit
|
commitdiff
|
tree
2020-10-21
C
h
ristian Blau
Cl
a
rify
that
mdtutorials are not provided by
t
he g
r
omacs
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
M
.
Eric
I
rrg
a
ng
Update gmxapi version details
.
commit
|
commitdiff
|
tree
2020-10-20
Pau
l
Bauer
Merge b
r
anch 'or
i
g
i
n/release-2020' int
o
merg
e
-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
S
z
ilárd Páll
A
l
low
gcc-9
on Powe
r
9
commit
|
commitdiff
|
tree
2020-10-20
Paul B
a
uer
U
pdate C
I
ru
l
es for release-2021
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
GROMACS 2021 fir
s
t beta
r
eleas
e
commit
|
commitdiff
|
tree
2020-10-20
P
aul
B
auer
R
evert "GROMAC
S
2021 fi
r
st beta release
"
commit
|
commitdiff
|
tree
2020-10-20
P
a
u
l
Bauer
GRO
M
ACS 2021 first
beta release
commit
|
commitdiff
|
tree
2020-10-19
Paul B
a
uer
Add release high
l
igh
t
s
commit
|
commitdiff
|
tree
2020-10-19
Paul Bau
e
r
Revert "Add
m
upa
r
s
e
r and CMake handling"
commit
|
commitdiff
|
tree
2020-10-19
Er
i
k Lindahl
New T
w
itter-based
qu
o
t
e
commit
|
commitdiff
|
tree
2020-10-19
Ala
n
Gray
H
a
lo exchange unit test for
p
re-
e
xisting CPU
c
odepat
h
commit
|
commitdiff
|
tree
2020-10-16
Magnus Lun
d
b
org
When loa
d
i
n
g
AWH u
s
er data
d
o not convolve the
b
ias
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
M
a
rk Abraham
Fixes fo
r
c
l
ang 11
commit
|
commitdiff
|
tree
2020-10-15
Andrey
A
lekseenk
o
Increase toleran
c
e
s
for NBlibTest
.
SpcMeth
a
nolForcesA
r
eCorrec
.
.
.
commit
|
commitdiff
|
tree
2020-10-14
Mark Ab
r
aham
F
i
x bond
e
d
tests
commit
|
commitdiff
|
tree
2020-10-14
Andrey Alekseenko
R
evert
"
C
UDA
nightly fail: Dir
t
y h
a
c
k
"
commit
|
commitdiff
|
tree
2020-10-13
Paul Baue
r
Fix m
i
ss
i
n
g
cop
y
right and release
notes
commit
|
commitdiff
|
tree
2020-10-13
Joe
J
orda
n
F
i
x segfau
l
t
in pu
l
l reading
commit
|
commitdiff
|
tree
2020-10-09
And
r
e
y Ale
k
seen
k
o
api/nb
l
i
b
/tests
/
integra
t
or
.
c
p
p
: Minor chan
g
es
suggested by
Paul Bauer
.
commit
|
commitdiff
|
tree
2020-10-09
Artem Zh
m
urov
Cool
qu
o
te
picking
c
an
fr
e
ez
e
w
h
en hardware
ra
n
dom
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
C
h
ristian
B
lau
Remov
e
dysfu
n
ctional QMMM i
n
terface pt5
commit
|
commitdiff
|
tree
2020-10-09
Paul Ba
u
e
r
Remove
unde
r
the hood editing of pdb files
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix download l
o
catio
n
f
or regressiontest
s
commit
|
commitdiff
|
tree
2020-10-07
Andrey
Alekseenko
mdlib/
t
e
s
t
s
/leapfrog: Make G
P
U
tes
t
s
m
ore
p
latform
.
.
.
commit
|
commitdiff
|
tree
2020-10-07
Paul Ba
u
er
Fix SYCL compilation
commit
|
commitdiff
|
tree
2020-10-07
P
a
ul Bauer
Me
r
g
e
branch 'orig
i
n/releas
e
-2020' into merge-r
e
lease
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Pa
u
l
B
auer
Prepare for GROMA
C
S 2020
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
Eric Irrgang
Don'
t
o
verride user provide
d
CMAK
E
_OSX_
D
EPLOYMENT_TARG
E
T
.
commit
|
commitdiff
|
tree
2020-10-05
Pascal M
e
rz
Fix ForceBuff
e
rs compiler wa
r
ning
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraham
Cleaned up
CUDA c
o
mp
i
lation
commit
|
commitdiff
|
tree
2020-10-02
Paul Bauer
Wo
r
k-around for RDRAND returning -1 o
n
Ryz
e
n
commit
|
commitdiff
|
tree
2020-10-02
M
.
Eric Irrgang
Let gmxapi installa
t
ion record the GROMACS libr
a
ry
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
Paul Bauer
R
e
m
o
ve anonymous
n
amespa
c
e i
n
A
R
M SVE header
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraham
Update GoogleTest to v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
P
a
ul Ba
u
e
r
Fix
pos
t
merg
e
acceptance pipeline
fo
r
r
e
lease-
2
020
commit
|
commitdiff
|
tree
2020-10-01
Berk Hess
Move compu
t
eSlowForce
s
i
n
to stepWork
commit
|
commitdiff
|
tree
2020-09-30
Paul
Ba
u
e
r
Re
v
ert "Add
n
ew GROMACS logo and use it in the man
u
a
l
.
"
commit
|
commitdiff
|
tree
2020-09-30
Pa
s
cal Mer
z
Fix bug
resetting mdatoms masses to lam
b
da=0 state
commit
|
commitdiff
|
tree
2020-09-30
Pasc
a
l Merz
Fix
#3694
commit
|
commitdiff
|
tree
2020-09-30
Artem Zhmurov
Restore des
t
ructor
for GpuTest and gmx_hw_info_t
commit
|
commitdiff
|
tree
2020-09-29
Artem Zhmurov
Don't u
s
e fah_fsync
commit
|
commitdiff
|
tree
2020-09-29
Artem Zhmurov
Remove two-stage initiali
z
ation i
n
DeviceStre
a
m
commit
|
commitdiff
|
tree
2020-09-29
Alan Gray
Redevelop
m
ent of GPU
Force Reduct
i
o
n/Buffer Ops
commit
|
commitdiff
|
tree
2020-09-28
Paul B
a
u
er
Change
d
ow
n
load for r
e
gressio
n
test a
w
ay from gerrit
commit
|
commitdiff
|
tree
2020-09-28
Giovanni Bussi
Fixed incor
r
ect
e
num
commit
|
commitdiff
|
tree
2020-09-28
Artem Z
h
murov
ad
d
d
et
e
ction o
f
C
P
X 5300 w/ 2FMAs
commit
|
commitdiff
|
tree
2020-09-25
P
a
ul Ba
u
er
F
i
x bad logi
c
i
n
regressio
n
test br
a
nch se
l
ection
commit
|
commitdiff
|
tree
next