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Look for the various possible names of the gromacs package.
2020-11-23
M
.
Eric Irrgang
Look for t
h
e
v
a
rious
p
ossib
l
e
nam
e
s
of t
h
e
g
r
o
ma
c
s
.
.
.
commit
|
commitdiff
|
tree
2020-11-17
Joe Jor
d
an
Remove some
e
x
t
raneous com
p
i
le
r
f
l
ags fro
m
nblib
commit
|
commitdiff
|
tree
2020-11-13
G
illes Gouaill
a
rdet
D
e
tect ARM SVE Vecto
r
length if possible
commit
|
commitdiff
|
tree
2020-11-12
P
a
u
l
Bauer
Fi
x
thread mpi
l
i
nking for
m
dr
u
n
o
n
ly build
commit
|
commitdiff
|
tree
2020-11-12
Pa
u
l Bauer
Restore correct dynamics l
i
nking beha
v
i
our
commit
|
commitdiff
|
tree
2020-11-09
Andrey Ale
k
s
e
enko
Add SYCL
implemen
t
ati
o
n of L
e
apFrogGp
u
commit
|
commitdiff
|
tree
2020-11-09
J
o
e Jordan
Add
bac
k
end
for nb
l
ib listed forc
e
s API
commit
|
commitdiff
|
tree
2020-11-09
Artem Zhmurov
Remov
e
source file that is no longe
r
in use
commit
|
commitdiff
|
tree
2020-11-09
Berk
Hess
M
o
ve implementation to c
p
p f
i
l
e
commit
|
commitdiff
|
tree
2020-11-09
A
l
a
n G
r
ay
U
s
e dynami
c
ally alloc
a
ted unique
p
o
i
nters f
o
r GPU halo
.
.
.
commit
|
commitdiff
|
tree
2020-11-05
Pa
u
l Ba
u
er
All
o
w pd
b
2gmx to h
a
n
dle cyclic
m
olecule
s
commit
|
commitdiff
|
tree
2020-11-05
Pa
u
l Bauer
A
l
lo
w
CUDA bui
l
d tests to succeed
with
o
ut GP
U
commit
|
commitdiff
|
tree
2020-11-05
Mar
k
Abraham
Stop showing wron
g
READM
E
o
n GitHu
b
f
r
ont page
commit
|
commitdiff
|
tree
2020-11-05
Paul Bauer
Limit p
a
rall
e
l
i
sm in Github CI
commit
|
commitdiff
|
tree
2020-11-05
Berk Hes
s
Disabl
e
MTS with SD integrator
commit
|
commitdiff
|
tree
2020-11-05
Mark Abraham
Improve issues with
C
UDA interacting wi
t
h
s
td fl
a
gs
commit
|
commitdiff
|
tree
2020-11-03
A
lan Gray
Extend halo exchang
e
un
i
t
test to GPU cod
e
path
commit
|
commitdiff
|
tree
2020-11-03
Gille
s
Gouail
l
ardet
timing:
t
ry to
directly retrieve gmx_cycles_calibrate
.
.
.
commit
|
commitdiff
|
tree
2020-11-03
Artem Zhmu
r
ov
Make the me
s
s
ag
e
why GPU
bondeds ar
e
not available
.
.
.
commit
|
commitdiff
|
tree
2020-11-03
Paul Bauer
Add Cl
a
ng CU
D
A build
t
o CI
commit
|
commitdiff
|
tree
2020-11-02
M
.
E
ric Irrgang
Remo
v
e an
u
nne
c
e
ssary tr
a
n
s
itive
d
e
pende
n
cy
o
f
i
mported
.
.
.
commit
|
commitdiff
|
tree
2020-10-30
Paul Bauer
A
dd missing fix
f
or Clang
C
U
DA
commit
|
commitdiff
|
tree
2020-10-30
Joe Jordan
Introduce nblib
v
e
rsioning
commit
|
commitdiff
|
tree
2020-10-30
Andrey Alekse
e
nko
Rework handli
n
g
o
f
PATH-like variables in GMXRC
.
bash/zsh
commit
|
commitdiff
|
tree
2020-10-29
Paul Bauer
Fix CUDA code
i
ssu
e
s
commit
|
commitdiff
|
tree
2020-10-29
Paul
Bauer
Default initialize pull datastructures
commit
|
commitdiff
|
tree
2020-10-28
Berk Hes
s
C
orr
e
ct
A
WH
i
nitial histogram s
i
ze
commit
|
commitdiff
|
tree
2020-10-28
Gille
s
Gouail
l
ardet
options: add the eftCSV Opt
i
onFileType
commit
|
commitdiff
|
tree
2020-10-27
Paul Bauer
Mix minor
clang-
t
idy warning in do
u
b
l
e
commit
|
commitdiff
|
tree
2020-10-27
M
.
E
r
ic Irrgan
g
U
se the correct CI script for sample_restrai
n
t
j
ob
s
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
E
r
i
c
Irrgang
N
o
rma
l
ize Fi
n
dMPI hints
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Irrgang
Clarify
b
ehavio
r
of
L
egacyMdrunOpt
i
o
n
s
.
commit
|
commitdiff
|
tree
2020-10-26
Roland
Schulz
Make
instal
l
-guide MPI consistent
commit
|
commitdiff
|
tree
2020-10-26
Artem
Zhmurov
Clear constraints RMSD values upon domain
s
r
eset
commit
|
commitdiff
|
tree
2020-10-22
M
.
Eric Irrgan
g
Use
up
d
at
e
d CI pipeline rules for Py
t
hon package
tests
.
commit
|
commitdiff
|
tree
2020-10-22
A
rtem Zhmurov
Fix formatting
o
f the authors lis
t
commit
|
commitdiff
|
tree
2020-10-21
Szilárd Páll
Add missin
g
cycle c
o
un
t
ing for GPU
h
a
l
o exch
a
nge call
s
commit
|
commitdiff
|
tree
2020-10-20
M
.
Eric
Irr
g
ang
U
p
date g
m
xapi versi
o
n
d
et
a
ils
.
commit
|
commitdiff
|
tree
2020-10-20
Paul Bau
e
r
M
e
r
g
e branch 'origin/r
e
lease-2020' in
t
o merg
e
-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
Szilár
d
Páll
Allow gcc
-
9
on Power 9
commit
|
commitdiff
|
tree
2020-10-20
Pau
l
Bauer
Updat
e
CI rules fo
r
release-202
1
commit
|
commitdiff
|
tree
2020-10-20
Paul Bau
e
r
GROMACS 2021
f
i
r
st be
t
a re
l
e
ase
commit
|
commitdiff
|
tree
2020-10-20
Paul
B
a
u
e
r
Reve
r
t "GROMACS 2021 f
i
rst b
e
ta release"
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
GROMACS 2021 first beta release
commit
|
commitdiff
|
tree
2020-10-19
Paul Baue
r
A
d
d release
highlights
commit
|
commitdiff
|
tree
2020-10-19
Pau
l
Bauer
Revert "A
d
d muparser and CMake
h
andling"
commit
|
commitdiff
|
tree
2020-10-19
E
r
i
k
L
i
ndahl
New Twit
t
er-b
a
sed quote
commit
|
commitdiff
|
tree
2020-10-19
Alan Gray
Halo exchange unit test fo
r
pre-exist
i
n
g
C
P
U codepat
h
commit
|
commitdiff
|
tree
2020-10-16
Magnus Lundborg
Whe
n
lo
a
ding AW
H
user
d
ata do not
c
onvolve
t
he
b
ias
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
Ma
r
k Abraham
F
i
xes for clang 11
commit
|
commitdiff
|
tree
2020-10-15
And
r
ey Aleksee
n
ko
I
n
crease tolerances
f
or NBlibTe
s
t
.
SpcMeth
a
n
olForcesAreCorrec
.
.
.
commit
|
commitdiff
|
tree
2020-10-14
Mark Abraham
Fix bonded tests
commit
|
commitdiff
|
tree
2020-10-14
A
nd
r
ey Alekseenko
Revert "CUDA nightly fail: Dirt
y
hack"
commit
|
commitdiff
|
tree
2020-10-13
P
a
ul Bauer
Fix missing co
p
yri
g
h
t a
n
d release notes
commit
|
commitdiff
|
tree
2020-10-13
Joe Jordan
Fix s
e
gfault i
n
pull reading
commit
|
commitdiff
|
tree
2020-10-09
Andrey A
l
ek
s
e
e
nko
api/nblib/tests
/
in
t
e
grator
.
cp
p
:
M
inor changes
commit
|
commitdiff
|
tree
2020-10-09
Artem Zhmurov
Cool quote
picking
can free
z
e
when hardw
a
re
r
an
d
om
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
Ch
r
istian Blau
Remove dy
s
functional
QMMM inter
f
a
ce
p
t5
commit
|
commitdiff
|
tree
2020-10-09
P
aul Bauer
Remove under th
e
hood
e
diting of pdb
files
commit
|
commitdiff
|
tree
2020-10-07
Paul Ba
u
er
Fix download lo
c
ation for regress
i
on
t
es
t
s
commit
|
commitdiff
|
tree
2020-10-07
Andrey
A
l
ekseenko
mdlib/tests/leapfrog: Ma
k
e
GPU tests more platform
.
.
.
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix SYCL c
o
mpilati
o
n
commit
|
commitdiff
|
tree
2020-10-07
Paul
B
a
uer
Merge
b
ranch 'origin/r
e
lease-2
0
20'
into
m
er
g
e-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Paul Bauer
Prepare
f
or GROMACS 2020
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
Eric Irrga
n
g
D
o
n't override user provided CMAKE_
O
SX_DEPL
O
YME
N
T_TARGE
T
.
commit
|
commitdiff
|
tree
2020-10-05
Pascal M
e
rz
Fix Fo
r
ceBuffers comp
i
ler w
a
rni
n
g
commit
|
commitdiff
|
tree
2020-10-02
Mark Abrah
a
m
Cl
e
aned
up CUDA comp
i
lat
i
on
commit
|
commitdiff
|
tree
2020-10-02
P
a
ul
Bau
e
r
Work-aroun
d
for RDRAND re
t
u
rn
i
ng -1 on
Ryz
e
n
commit
|
commitdiff
|
tree
2020-10-02
M
.
Eri
c
I
r
rg
a
ng
Let g
m
x
a
pi
i
n
s
t
a
llation r
e
cord the GROMACS library
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
Paul Bau
e
r
Remove anonymous name
s
pace in
A
RM SVE header
commit
|
commitdiff
|
tree
2020-10-02
Mar
k
Abraha
m
Update GoogleTest to v
1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
Paul Bauer
Fix pos
t
merge acceptanc
e
p
i
pe
l
ine f
o
r r
e
lease-2020
commit
|
commitdiff
|
tree
2020-10-01
Ber
k
H
ess
Move
comp
u
teSlowForces int
o
stepWork
commit
|
commitdiff
|
tree
2020-09-30
P
aul Bauer
R
e
vert
"Ad
d
new GROMAC
S
log
o
and use it
i
n the manu
a
l
.
"
commit
|
commitdiff
|
tree
2020-09-30
Pascal Merz
Fix
b
ug re
s
etting md
a
t
oms
mas
s
e
s
to la
m
bda=
0
state
commit
|
commitdiff
|
tree
2020-09-30
Pasca
l
Merz
Fix #36
9
4
commit
|
commitdiff
|
tree
2020-09-30
Artem Zhmurov
Restore destructor
f
or
G
puTest and gmx_h
w
_in
f
o_t
commit
|
commitdiff
|
tree
2020-09-29
Ar
t
em Zhmurov
Don'
t
use fah_fsync
commit
|
commitdiff
|
tree
2020-09-29
Artem
Zhmuro
v
Remove two
-
s
tage in
i
tia
l
ization
in D
e
viceStream
commit
|
commitdiff
|
tree
2020-09-29
Alan Gray
Redevel
o
pm
e
n
t of GP
U
Force Reduction/Buff
e
r Ops
commit
|
commitdiff
|
tree
2020-09-28
Paul B
a
uer
Change down
l
oad for
r
egressiontest away from gerrit
commit
|
commitdiff
|
tree
2020-09-28
Giovanni B
u
ssi
Fixe
d
inc
o
rre
c
t
enum
commit
|
commitdiff
|
tree
2020-09-28
Artem Zhmu
r
ov
add dete
c
t
io
n
of CPX 530
0
w/ 2FMAs
commit
|
commitdiff
|
tree
2020-09-25
Paul
Bau
e
r
Fix bad logic in regre
s
siontest bran
c
h
s
election
commit
|
commitdiff
|
tree
2020-09-24
Paul Bau
e
r
Allow deployment of nightly web
p
a
g
e
t
o server
commit
|
commitdiff
|
tree
2020-09-23
Alan Gray
Add regression tests for
g
p
ucomm
p
aths
commit
|
commitdiff
|
tree
2020-09-22
Ch
r
istian Blau
N
e
lder-Mead downhill s
i
mp
l
ex op
t
i
m
isation
commit
|
commitdiff
|
tree
2020-09-21
Pascal Merz
Checkpointdata DD followup
commit
|
commitdiff
|
tree
2020-09-21
Gil
l
e
s Goua
i
llardet
sim
d
/impl
_
none: add mi
s
sing macros
commit
|
commitdiff
|
tree
2020-09-21
Magnus Lundborg
AWH avoid constructors only diff
e
ring
in parameter
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Artem Zh
m
urov
D
o
not run
P
i
n
n
e
d
MemoryChecke
r
Te
s
t wh
e
n ther
e
are
no
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
A
n
drey
Alekse
e
n
ko
Add NVIDIA
GPU compatibility c
h
eck, follow
i
ng issue
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
A
r
te
m
Zhmurov
Se
t
active device when the
d
evice
s
tream manager
i
s
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem Zhmurov
Allow u
s
ing old environment variab
l
e
s
, but pr
i
n
t
d
e
preca
t
ion
.
.
.
commit
|
commitdiff
|
tree
2020-09-18
B
e
rk
H
ess
R
emove cu
t
off_sche
m
e from t_for
c
erec and inter
a
ction_co
n
s
t
_t
commit
|
commitdiff
|
tree
2020-09-17
Ar
t
em Zhmurov
Re
m
ove the CPU hardware co
n
text from
t
he general list
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
Mar
k
Ab
r
a
h
am
Activa
t
e
AMD OpenCL
build in release matrix
commit
|
commitdiff
|
tree
2020-09-16
Paul Bau
e
r
Br
e
ak off some t
e
sts from mdrun tests
commit
|
commitdiff
|
tree
2020-09-16
Christian Blau
Extend user docs on affine transformatio
n
s for d
e
n
s
ities
commit
|
commitdiff
|
tree
2020-09-16
Pascal Merz
Implement
m
o
dular checkp
o
i
nting
commit
|
commitdiff
|
tree
next