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Improved variable names in FEP nonbonded kernel
2020-12-10
Mag
n
us Lund
b
o
r
g
Improved variable names
i
n FE
P
n
onbonded kern
e
l
commit
|
commitdiff
|
tree
2020-12-04
Magnus Lu
n
d
b
o
r
g
Added
s
ca
l
a
r
functions cbrt as well as masked Rcp
commit
|
commitdiff
|
tree
2020-12-04
M
a
r
k Abr
a
ham
Fix mdrun-only build
commit
|
commitdiff
|
tree
2020-11-24
P
a
u
l Bauer
Merge branch 'ori
g
i
n/release-2021'
into
m
erge-2021
.
.
.
commit
|
commitdiff
|
tree
2020-11-24
Paul Ba
u
e
r
M
e
rge branch 'origin/release-2020' into merge-2020
.
.
.
commit
|
commitdiff
|
tree
2020-11-24
E
rik Lindahl
M
a
ke su
r
e frexp() retu
r
ns correct for argum
e
nt
0
.
0
commit
|
commitdiff
|
tree
2020-11-24
Artem Zhmurov
Improve ha
n
dling of CUDA API errors
commit
|
commitdiff
|
tree
2020-11-23
M
.
E
ric Irrgan
g
Look for the various possible na
m
e
s
of the gromacs
.
.
.
commit
|
commitdiff
|
tree
2020-11-20
Paul Bauer
F
ix missing cop
y
right
c
ha
n
ges
commit
|
commitdiff
|
tree
2020-11-17
Joe Jord
a
n
Re
m
ov
e
some extran
e
o
us compile
r
f
lags from nblib
commit
|
commitdiff
|
tree
2020-11-13
Gilles Go
u
ai
l
lard
e
t
D
e
t
ect ARM SVE Vec
t
or length i
f
possible
commit
|
commitdiff
|
tree
2020-11-13
M
.
Eric Irrgang
P
rovide a catch-a
l
l target
f
or
l
i
b
r
ary modules
.
commit
|
commitdiff
|
tree
2020-11-12
P
aul Bauer
Fix
t
hrea
d
m
p
i link
i
n
g
for
m
drun only build
commit
|
commitdiff
|
tree
2020-11-12
Paul Bauer
R
estore c
o
rrect dyna
m
ics li
n
ki
n
g beh
a
viou
r
commit
|
commitdiff
|
tree
2020-11-11
Paul Bauer
F
ix
g
mx do_dssp CHARMM
support
commit
|
commitdiff
|
tree
2020-11-11
Paul Bauer
Fix seg
m
e
n
tation f
a
ult in gmx pairdist
commit
|
commitdiff
|
tree
2020-11-10
B
e
r
k
H
e
ss
F
i
x
d
H
dl and
f
o
r
ei
g
n
e
nergy clea
r
i
n
g at checkpointin
g
commit
|
commitdiff
|
tree
2020-11-09
Andre
y
Alekseenko
Add S
Y
CL imp
l
ementa
t
ion o
f
LeapFrogGpu
commit
|
commitdiff
|
tree
2020-11-09
Joe
Jordan
Add ba
c
k
e
nd for
n
bl
i
b li
s
te
d
forces API
commit
|
commitdiff
|
tree
2020-11-09
Artem Zhmurov
Remove source file
t
hat is no longer i
n
use
commit
|
commitdiff
|
tree
2020-11-09
Berk He
s
s
Move impl
e
mentation t
o
cpp f
i
le
commit
|
commitdiff
|
tree
2020-11-09
Alan G
r
ay
Use
dynamicall
y
allocated unique
p
ointers for GPU
h
a
l
o
.
.
.
commit
|
commitdiff
|
tree
2020-11-05
Paul
B
a
ue
r
Allow pdb2g
m
x to handle cyclic molecules
commit
|
commitdiff
|
tree
2020-11-05
Paul Bauer
Allow CUDA build
t
e
sts to succee
d
w
i
thout GPU
commit
|
commitdiff
|
tree
2020-11-05
Paul Bauer
Merge branc
h
'origin/
r
e
l
ease-
2
021' in
t
o merge-2021
.
.
.
commit
|
commitdiff
|
tree
2020-11-05
Mark Abraham
S
t
op showing wr
o
ng README on GitHub
f
ront page
commit
|
commitdiff
|
tree
2020-11-05
Paul Bauer
Lim
i
t paral
l
e
l
ism in
Github CI
commit
|
commitdiff
|
tree
2020-11-05
Berk H
e
ss
Disable
MTS with SD in
t
eg
r
ator
commit
|
commitdiff
|
tree
2020-11-05
Mark Abrah
a
m
I
m
pr
o
ve is
s
u
e
s with CUDA inte
r
acting with std
flags
commit
|
commitdiff
|
tree
2020-11-03
Ala
n
Gr
a
y
Extend h
a
lo
e
xchange uni
t
tes
t
to G
P
U cod
e
path
commit
|
commitdiff
|
tree
2020-11-03
Gille
s
Gouaillard
e
t
timing: try to directly retrieve gmx_cycles
_
calib
r
ate
.
.
.
commit
|
commitdiff
|
tree
2020-11-03
Artem Zhmurov
Make the message
why GPU bond
e
ds are not avai
l
able
.
.
.
commit
|
commitdiff
|
tree
2020-11-03
Paul Bauer
Add Clang CUDA bu
i
ld
t
o
CI
commit
|
commitdiff
|
tree
2020-11-02
M
.
Eric Irrg
a
n
g
Remove an unnecessary tra
n
sitiv
e
d
epen
d
ency of i
m
ported
.
.
.
commit
|
commitdiff
|
tree
2020-10-30
Paul
B
auer
Ad
d
miss
i
ng fix for Clan
g
C
U
DA
commit
|
commitdiff
|
tree
2020-10-30
J
oe Jorda
n
Introduce nblib versioning
commit
|
commitdiff
|
tree
2020-10-30
Andrey Aleks
e
e
n
k
o
Rework handling of P
A
TH-like variables in GMXRC
.
bash/
z
s
h
commit
|
commitdiff
|
tree
2020-10-29
Pa
u
l Baue
r
Fix CUDA code issu
e
s
commit
|
commitdiff
|
tree
2020-10-29
Paul Bau
e
r
Default initi
a
l
ize
pull datastructur
e
s
commit
|
commitdiff
|
tree
2020-10-28
B
e
rk H
e
ss
Correct AWH in
i
t
ial h
i
st
o
gram size
commit
|
commitdiff
|
tree
2020-10-28
G
i
lles Gouaillardet
optio
n
s: a
d
d th
e
eftC
S
V OptionFileType
commit
|
commitdiff
|
tree
2020-10-27
Paul Bauer
Mi
x
minor clang-tidy w
a
rning
in double
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Irrgang
U
se
t
h
e
correct CI script
f
or sampl
e
_restra
i
nt
jobs
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Irrgang
Normalize FindMPI hints
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Irrgang
Clar
i
fy behavio
r
of LegacyMd
r
u
nOp
t
ions
.
commit
|
commitdiff
|
tree
2020-10-27
B
e
r
k
Hess
Re
f
actor MTS preprocessing
a
n
d c
h
ecking
commit
|
commitdiff
|
tree
2020-10-26
Roland
Sch
u
l
z
M
a
ke insta
l
l-guide MPI
consistent
commit
|
commitdiff
|
tree
2020-10-26
Artem Zhmurov
Clear constraint
s
RMSD va
l
ue
s
upon do
m
a
i
n
s
reset
commit
|
commitdiff
|
tree
2020-10-22
M
.
Eric Irrg
a
ng
Use u
p
d
a
ted CI pipeline rules for Python pac
k
age test
s
.
commit
|
commitdiff
|
tree
2020-10-22
Artem Zhmurov
Fix formatting of the au
t
hors li
s
t
commit
|
commitdiff
|
tree
2020-10-21
Chr
i
stian Blau
E
n
sure th
a
t gm
x
covar do
e
s not acce
s
s indice
s
out of
.
.
.
commit
|
commitdiff
|
tree
2020-10-21
Szilárd Pá
l
l
Ad
d
missing
c
ycle co
u
n
t
i
n
g
for GPU halo exchange calls
commit
|
commitdiff
|
tree
2020-10-21
Christian Blau
Cl
a
ri
f
y that md
t
utorials are not pr
o
vided by
t
he
gromacs
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
M
.
Eric Irrgang
Upd
a
te
g
mxapi version d
e
tails
.
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-releas
e
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
Szilárd
P
áll
Allow gcc-9 on Power 9
commit
|
commitdiff
|
tree
2020-10-20
P
a
ul
Bauer
Upda
t
e CI rul
e
s for release-2021
commit
|
commitdiff
|
tree
2020-10-20
Paul B
a
uer
G
R
OMAC
S
202
1
first beta release
commit
|
commitdiff
|
tree
2020-10-20
Paul Baue
r
Re
v
er
t
"GROMACS 2021 first beta
r
eleas
e
"
commit
|
commitdiff
|
tree
2020-10-20
Paul
Bauer
GROMA
C
S 2021 firs
t
beta r
e
lease
commit
|
commitdiff
|
tree
2020-10-19
P
a
ul Ba
u
e
r
Add release hig
h
lights
commit
|
commitdiff
|
tree
2020-10-19
P
aul Bau
e
r
Revert "Add mu
p
arser and C
M
ake
handling"
commit
|
commitdiff
|
tree
2020-10-19
E
r
i
k Lindahl
New Twitter-base
d
quote
commit
|
commitdiff
|
tree
2020-10-19
Alan Gra
y
Halo exc
h
ange unit test
f
or
pre-existing CPU
c
o
depath
commit
|
commitdiff
|
tree
2020-10-16
Magnus Lundborg
When loading AWH user
data
d
o not
convolve th
e
b
i
a
s
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
Mark A
b
raham
Fixes for
c
lang 1
1
commit
|
commitdiff
|
tree
2020-10-15
Andrey A
l
ekseenko
Incr
e
ase tolerances for NBlib
T
est
.
SpcMethanolForces
A
reCo
r
rec
.
.
.
commit
|
commitdiff
|
tree
2020-10-14
Mark Abraham
Fix
bonded
te
s
ts
commit
|
commitdiff
|
tree
2020-10-14
Andr
e
y Al
e
kseenko
R
ev
e
rt
"
CUDA n
i
ghtly
f
ail: Dirt
y
hack"
commit
|
commitdiff
|
tree
2020-10-13
Pa
u
l
Baue
r
Fix missin
g
copyrigh
t
and rel
e
ase
notes
commit
|
commitdiff
|
tree
2020-10-13
Joe Jo
r
dan
F
i
x
s
e
g
f
aul
t
i
n
pull reading
commit
|
commitdiff
|
tree
2020-10-09
A
ndrey Alekseen
k
o
a
p
i/nbl
i
b/tes
t
s/integrat
o
r
.
cpp: Minor changes
commit
|
commitdiff
|
tree
2020-10-09
Artem
Zhmurov
Cool qu
o
te picking can
f
ree
z
e
when hard
w
a
r
e
ra
n
dom
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
Ch
r
i
stia
n
B
l
au
R
e
move dysfunctio
n
al QMMM interface pt5
commit
|
commitdiff
|
tree
2020-10-09
P
a
ul Bauer
Re
m
ove under t
h
e ho
o
d edi
t
i
ng of p
d
b files
commit
|
commitdiff
|
tree
2020-10-07
Paul Baue
r
Fix download
l
ocation for r
e
gression
t
ests
commit
|
commitdiff
|
tree
2020-10-07
Andrey
Alekseen
k
o
m
dlib/t
e
sts/l
e
apfrog: Make GPU t
e
sts more
p
latform
.
.
.
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix SYCL compi
l
ation
commit
|
commitdiff
|
tree
2020-10-07
Paul Ba
u
er
Merg
e
branch 'o
r
igin/release-2020' into merg
e
-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Paul Bauer
P
r
epare
f
or GRO
M
ACS 2020
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
E
ric Ir
r
gang
D
on
'
t
o
verride
u
ser p
r
ovided CMAKE_OSX
_
DE
P
LOYMENT_T
A
RGET
.
commit
|
commitdiff
|
tree
2020-10-05
Pascal
M
erz
Fix Fo
r
ce
B
u
f
fers compiler
war
n
ing
commit
|
commitdiff
|
tree
2020-10-02
M
ark Abrah
a
m
Cleaned up CUD
A
c
ompil
a
tion
commit
|
commitdiff
|
tree
2020-10-02
Paul Bauer
Wor
k
-
ar
o
und for R
D
RA
N
D re
t
urning -
1
on Ryzen
commit
|
commitdiff
|
tree
2020-10-02
M
.
Er
i
c
Irrgang
Let gmxapi installation rec
o
rd
the GROMACS l
i
b
rary
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
Paul Bauer
Re
m
ov
e
anonymous
namespa
c
e in ARM SVE
h
ea
d
er
commit
|
commitdiff
|
tree
2020-10-02
M
a
rk Abra
h
am
Update Go
o
gleTes
t
to v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
Paul Bauer
Fi
x
p
ost merge acceptance
p
ipelin
e
f
o
r releas
e
-202
0
commit
|
commitdiff
|
tree
2020-10-01
Berk Hess
Move computeSlowForces into stepWork
commit
|
commitdiff
|
tree
2020-09-30
Paul B
a
uer
Revert "Add
n
ew
GROMACS logo and us
e
it
i
n the m
a
nual
.
"
commit
|
commitdiff
|
tree
2020-09-30
P
a
s
cal Merz
Fix bug rese
t
ting mdatoms masse
s
to lambda=
0
state
commit
|
commitdiff
|
tree
2020-09-30
Pascal Merz
Fix #3694
commit
|
commitdiff
|
tree
2020-09-30
Art
e
m
Zhmurov
Restore destructor for GpuTest and gmx_hw_inf
o
_t
commit
|
commitdiff
|
tree
2020-09-29
Ar
t
em
Zhmurov
Don't use fa
h
_fsync
commit
|
commitdiff
|
tree
2020-09-29
Artem Zhmurov
Remo
v
e t
w
o-s
t
age i
n
it
i
a
lization in DeviceStream
commit
|
commitdiff
|
tree
2020-09-29
Alan G
r
ay
Redevelo
p
ment
o
f GPU Force Reduction/Bu
f
f
e
r
Ops
commit
|
commitdiff
|
tree
2020-09-28
Paul Bauer
Ch
a
n
ge d
o
wnload for regressiont
e
s
t away
f
rom gerri
t
commit
|
commitdiff
|
tree
2020-09-28
Gio
v
anni
B
uss
i
F
ixed inc
o
r
rect e
n
u
m
commit
|
commitdiff
|
tree
2020-09-28
A
r
tem
Zhm
u
rov
a
dd detection of
C
PX 5
3
0
0 w/ 2FMA
s
commit
|
commitdiff
|
tree
2020-09-25
Paul Bauer
F
ix bad log
i
c
i
n
reg
r
ess
i
ont
e
st branch selection
commit
|
commitdiff
|
tree
next