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Fix mdrun-only build
2020-12-04
Mark Abrah
a
m
Fix mdrun-on
l
y build
commit
|
commitdiff
|
tree
2020-11-24
Pau
l
Bauer
Merge bran
c
h
'
or
i
g
i
n/release-2021'
into
merg
e
-20
2
1
.
.
.
commit
|
commitdiff
|
tree
2020-11-24
Pau
l
Bauer
Merge bran
c
h 'origin/release-2
0
20'
into m
e
rge-2020
.
.
.
commit
|
commitdiff
|
tree
2020-11-24
Erik Lindahl
Make sure fr
e
xp() retu
r
ns correct for argum
e
nt 0
.
0
commit
|
commitdiff
|
tree
2020-11-24
Artem Zhmuro
v
I
mpr
o
ve
h
a
ndli
n
g of CU
D
A API errors
commit
|
commitdiff
|
tree
2020-11-23
M
.
Eric Irrg
a
n
g
Look f
o
r
t
he various possible name
s
of the gromacs
.
.
.
commit
|
commitdiff
|
tree
2020-11-20
Paul Bauer
Fix missing copyright c
h
a
n
ge
s
commit
|
commitdiff
|
tree
2020-11-17
Joe Jor
d
an
Re
m
ov
e
so
m
e extraneou
s
c
ompiler fl
a
gs
from nblib
commit
|
commitdiff
|
tree
2020-11-13
Gilles
G
ouaillardet
Detect
A
R
M S
V
E V
e
cto
r
length
i
f po
s
sible
commit
|
commitdiff
|
tree
2020-11-13
M
.
E
ric
I
rrga
n
g
Provide
a
catc
h
-all target for library mo
d
ules
.
commit
|
commitdiff
|
tree
2020-11-12
Paul B
a
uer
Fi
x
t
h
r
ead mpi l
i
nk
i
ng
for mdrun only build
commit
|
commitdiff
|
tree
2020-11-12
Paul Bauer
Restore
c
orrect d
y
na
m
ics linking beh
a
viour
commit
|
commitdiff
|
tree
2020-11-11
Paul Bauer
Fix gmx
do_dssp CHARMM
support
commit
|
commitdiff
|
tree
2020-11-11
Paul Bauer
Fix se
g
me
n
tation fa
u
l
t in gmx pairdist
commit
|
commitdiff
|
tree
2020-11-10
Berk He
s
s
Fix dHdl and for
e
ign energy clear
i
ng at
c
heckpoin
t
ing
commit
|
commitdiff
|
tree
2020-11-09
Andrey Aleks
e
e
nko
Add SYCL implementation of
L
e
a
p
FrogGpu
commit
|
commitdiff
|
tree
2020-11-09
Joe Jordan
Add
b
ack
e
nd for nblib listed forces
A
PI
commit
|
commitdiff
|
tree
2020-11-09
Artem
Z
hmu
r
ov
Remove sourc
e
file
t
hat is no
l
onger in use
commit
|
commitdiff
|
tree
2020-11-09
Berk Hes
s
M
ove im
p
lemen
t
atio
n
to cp
p
fil
e
commit
|
commitdiff
|
tree
2020-11-09
Alan Gray
U
se dynamic
a
lly allocat
e
d unique pointers fo
r
GP
U
halo
.
.
.
commit
|
commitdiff
|
tree
2020-11-05
Paul Bauer
Allow pdb2gmx to handl
e
c
yclic
m
olecules
commit
|
commitdiff
|
tree
2020-11-05
P
a
u
l
Bau
e
r
Allow CUD
A
bu
i
ld
t
ests t
o
succeed without GPU
commit
|
commitdiff
|
tree
2020-11-05
Paul Bauer
Merge
branch 'origin/rele
a
se-2021
'
in
t
o merge-2021
.
.
.
commit
|
commitdiff
|
tree
2020-11-05
Mark Abraha
m
Stop showing wrong README on G
i
tHub front
p
age
commit
|
commitdiff
|
tree
2020-11-05
Pau
l
Bauer
Limit parallelism in
G
ithub C
I
commit
|
commitdiff
|
tree
2020-11-05
B
erk He
s
s
Disable MT
S
with S
D
integrator
commit
|
commitdiff
|
tree
2020-11-05
Mark A
b
ra
h
am
Improve issues with CUD
A
inte
r
acting with std flags
commit
|
commitdiff
|
tree
2020-11-03
Alan Gr
a
y
Ext
e
nd halo excha
n
g
e
unit test to GPU code
p
ath
commit
|
commitdiff
|
tree
2020-11-03
G
ille
s
Gouai
l
lardet
t
iming: try to d
i
rectly ret
r
ieve g
m
x_cy
c
les_ca
l
ibrate
.
.
.
commit
|
commitdiff
|
tree
2020-11-03
Artem Zhmurov
Make the mess
a
g
e
why GPU
bo
n
d
e
ds a
r
e not av
a
ilable
.
.
.
commit
|
commitdiff
|
tree
2020-11-03
Paul Bauer
Add Clang CUDA build to CI
commit
|
commitdiff
|
tree
2020-11-02
M
.
Eric Irrgang
Remove an unnecessa
r
y
tr
a
nsit
i
ve
dependency
of imported
.
.
.
commit
|
commitdiff
|
tree
2020-10-30
Paul
Bauer
Ad
d
missing
f
ix for Clang CUDA
commit
|
commitdiff
|
tree
2020-10-30
Joe
J
ordan
Introduce nblib
vers
i
oning
commit
|
commitdiff
|
tree
2020-10-30
Andrey Alekse
e
nko
R
e
w
o
rk handling of
PATH-like
v
ariables in GMX
R
C
.
ba
s
h/zsh
commit
|
commitdiff
|
tree
2020-10-29
Paul Bauer
Fix CUD
A
co
d
e
is
s
ues
commit
|
commitdiff
|
tree
2020-10-29
Paul
B
a
u
er
Default in
i
tialize pull d
a
tas
t
ructures
commit
|
commitdiff
|
tree
2020-10-28
B
e
rk Hess
Correct AWH in
i
tial
hist
o
gr
a
m siz
e
commit
|
commitdiff
|
tree
2020-10-28
G
illes
Goua
i
llardet
options: add the ef
t
CSV Opt
i
onFileT
y
pe
commit
|
commitdiff
|
tree
2020-10-27
Paul Bauer
Mix
minor clang-tidy warning in
d
ouble
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eri
c
Irrgang
Us
e
t
h
e corr
e
ct CI
script fo
r
s
a
m
p
le_restraint jobs
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eri
c
Irrgang
Normalize Fi
n
dM
P
I hint
s
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Irr
g
ang
Cla
r
ify b
e
havior
of Lega
c
yM
d
run
O
ptions
.
commit
|
commitdiff
|
tree
2020-10-27
Berk Hess
Refac
t
or M
T
S
pre
p
roce
s
si
n
g and ch
e
cking
commit
|
commitdiff
|
tree
2020-10-26
Rol
a
nd
Sch
u
lz
Make
i
n
s
t
all-guide MP
I
consistent
commit
|
commitdiff
|
tree
2020-10-26
Ar
t
em Z
h
m
u
rov
C
lear c
o
nstrain
t
s RMSD values
u
pon domains re
s
et
commit
|
commitdiff
|
tree
2020-10-22
M
.
Eri
c
Irrgang
Use
updated CI pi
p
eline rules f
o
r
P
ython pac
k
age tests
.
commit
|
commitdiff
|
tree
2020-10-22
A
r
tem Z
h
murov
Fix f
o
rmatting of the authors
l
ist
commit
|
commitdiff
|
tree
2020-10-21
Christi
a
n Blau
Ensure that gmx covar does no
t
acce
s
s i
n
d
ices out of
.
.
.
commit
|
commitdiff
|
tree
2020-10-21
Szilárd P
á
ll
Add missing c
y
cl
e
counting
f
or
G
PU
h
a
l
o exchange calls
commit
|
commitdiff
|
tree
2020-10-21
Chri
s
tian Blau
Clarify that mdtuto
r
i
a
l
s
a
r
e
not provid
e
d by
the gr
o
macs
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
M
.
Eric Irrgang
U
p
d
a
t
e gm
x
api vers
i
o
n det
a
ils
.
commit
|
commitdiff
|
tree
2020-10-20
P
a
ul B
a
uer
Mer
g
e br
a
n
c
h
'origin/release
-
2020' into m
e
rge-
r
elease
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
S
z
i
lárd Páll
Allow gcc-9 on
Power 9
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
Updat
e
C
I
rules for release-202
1
commit
|
commitdiff
|
tree
2020-10-20
Pa
u
l Ba
u
er
GRO
M
ACS 2021 f
i
rst b
e
ta release
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
Re
v
ert "G
R
O
MAC
S
20
2
1
first beta release"
commit
|
commitdiff
|
tree
2020-10-20
P
a
ul
B
a
u
er
GROMACS 2
0
21 f
i
rst beta release
commit
|
commitdiff
|
tree
2020-10-19
Paul B
a
u
er
Add release highlig
h
ts
commit
|
commitdiff
|
tree
2020-10-19
Pa
u
l Bauer
Revert "Ad
d
muparser
a
nd CM
a
ke
han
d
l
i
ng"
commit
|
commitdiff
|
tree
2020-10-19
E
r
ik Lindahl
New Twitter-base
d
quote
commit
|
commitdiff
|
tree
2020-10-19
Ala
n
Gray
Halo exchange u
n
it test
for pre-
e
xisting
C
PU codep
a
t
h
commit
|
commitdiff
|
tree
2020-10-16
Magnus
L
undborg
Whe
n
loadi
n
g AWH
user data do not convo
l
ve
the
b
ia
s
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
Mark Abr
a
ham
Fixes for clang 11
commit
|
commitdiff
|
tree
2020-10-15
A
n
drey A
l
ekse
e
nko
Incr
e
ase to
l
erance
s
for NBl
i
bTest
.
S
p
cMet
h
ano
l
ForcesAreC
o
rre
c
.
.
.
commit
|
commitdiff
|
tree
2020-10-14
Mark Abraham
F
ix bond
e
d t
e
sts
commit
|
commitdiff
|
tree
2020-10-14
Andrey A
l
eksee
n
ko
Revert "CUDA nightly fail: Dirty hack"
commit
|
commitdiff
|
tree
2020-10-13
P
a
ul
Bauer
Fix
m
issing copyright
and r
e
lease notes
commit
|
commitdiff
|
tree
2020-10-13
Joe
J
ordan
F
i
x segfa
u
lt
i
n
pull
readi
n
g
commit
|
commitdiff
|
tree
2020-10-09
Andrey
Alekseenko
api/nblib/tests/i
n
tegra
t
or
.
cpp: Minor changes
commit
|
commitdiff
|
tree
2020-10-09
A
r
t
e
m Zhmurov
Cool quot
e
picking
can freeze whe
n
hardware ra
n
dom
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
Christian Bla
u
Re
m
ov
e
dysfunctiona
l
QMMM interface
pt5
commit
|
commitdiff
|
tree
2020-10-09
Paul Bauer
Remov
e
unde
r
the hood edit
i
n
g of pdb f
i
les
commit
|
commitdiff
|
tree
2020-10-07
Paul
Bauer
Fix downlo
a
d location
for reg
r
essiontests
commit
|
commitdiff
|
tree
2020-10-07
And
r
ey Ale
k
seenko
m
d
lib/tests
/
leapfro
g
: Make GP
U
tests
m
ore platform
.
.
.
commit
|
commitdiff
|
tree
2020-10-07
P
a
u
l
Bauer
Fix
SYC
L
co
m
pilation
commit
|
commitdiff
|
tree
2020-10-07
P
aul Bauer
Merg
e
branch 'origin/re
l
ease-2020
'
int
o
m
er
g
e-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Pa
u
l Baue
r
Prepare for
GR
O
MACS 20
2
0
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
E
ric Irrgang
Don't ove
r
r
i
d
e us
e
r pr
o
vided CMAKE_OSX_DEPLO
Y
MENT_TARGET
.
commit
|
commitdiff
|
tree
2020-10-05
P
a
s
c
al
M
erz
F
i
x Fo
r
c
e
Buffers comp
i
le
r
warn
i
ng
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraham
Cle
a
ned up C
U
D
A compil
a
tion
commit
|
commitdiff
|
tree
2020-10-02
Paul
Bauer
Wo
r
k
-
around
f
or RDRAND re
t
urning -1
on Ryzen
commit
|
commitdiff
|
tree
2020-10-02
M
.
E
r
ic I
r
rga
n
g
Let gmxapi installati
o
n record the GRO
M
A
CS library
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
Paul Ba
u
er
R
e
move anon
y
mous n
a
mes
p
ace in ARM
SV
E
header
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraham
Update Goo
g
leTe
s
t to v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
P
aul Bauer
Fix post me
r
ge acceptance p
i
p
e
line f
o
r
r
elease
-
2020
commit
|
commitdiff
|
tree
2020-10-01
Berk Hess
Move c
o
mput
e
SlowForces into s
t
e
p
Work
commit
|
commitdiff
|
tree
2020-09-30
Paul Bauer
R
evert "
A
dd new GROMAC
S
logo and us
e
it in
th
e
m
anual
.
"
commit
|
commitdiff
|
tree
2020-09-30
Pascal Merz
F
ix bug rese
t
tin
g
mdat
o
ms mas
s
es to lambda=0 state
commit
|
commitdiff
|
tree
2020-09-30
Pascal Merz
Fix
#3694
commit
|
commitdiff
|
tree
2020-09-30
A
rtem Zhmurov
Restore destructor for
G
p
uTes
t
and gmx_
h
w_info_t
commit
|
commitdiff
|
tree
2020-09-29
Artem Zhmurov
Don't
use fah_fsync
commit
|
commitdiff
|
tree
2020-09-29
Arte
m
Zhmurov
Remove t
w
o-stage init
i
alizati
o
n in DeviceStream
commit
|
commitdiff
|
tree
2020-09-29
Alan Gray
R
e
develo
p
ment of
G
PU Fo
r
ce Re
d
uction/B
u
ffer
O
p
s
commit
|
commitdiff
|
tree
2020-09-28
Paul Baue
r
Cha
n
ge d
o
wnload for regressio
n
tes
t
away from
gerri
t
commit
|
commitdiff
|
tree
2020-09-28
Giova
n
ni Bussi
Fi
x
ed incorrect enum
commit
|
commitdiff
|
tree
2020-09-28
Artem Zhmurov
add de
t
ection of C
P
X 5300 w/ 2FMAs
commit
|
commitdiff
|
tree
2020-09-25
P
a
ul Bauer
F
ix bad logic
in r
e
gression
t
est branch sele
c
tion
commit
|
commitdiff
|
tree
2020-09-24
P
aul Baue
r
Al
l
ow dep
l
oyment of nightly we
b
page to server
commit
|
commitdiff
|
tree
2020-09-23
Alan Gray
A
dd regression tes
t
s for gpucomm paths
commit
|
commitdiff
|
tree
next