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Remove an unnecessary transitive dependency of imported CMake target.
2020-11-02
M
.
Eric Irrgang
R
emove
a
n unnecessary
transitive depend
e
ncy of
imported
.
.
.
commit
|
commitdiff
|
tree
2020-10-30
Paul Bau
e
r
Add missi
n
g fix for Clang CUDA
commit
|
commitdiff
|
tree
2020-10-30
Joe Jord
a
n
Introduce nblib versioning
commit
|
commitdiff
|
tree
2020-10-30
Andrey Ale
k
seenko
Rework handlin
g
of P
A
TH-like variab
l
es in GMXR
C
.
bas
h
/zsh
commit
|
commitdiff
|
tree
2020-10-29
Paul Bauer
Fix CUDA code iss
u
e
s
commit
|
commitdiff
|
tree
2020-10-29
Paul
Bauer
Defa
u
lt
ini
t
i
a
lize pu
l
l datast
r
uctures
commit
|
commitdiff
|
tree
2020-10-28
Berk Hess
Correct AWH initial histo
g
ram size
commit
|
commitdiff
|
tree
2020-10-28
Gil
l
es Go
u
aillardet
opt
i
ons: a
d
d the eftCSV Optio
n
Fi
l
eType
commit
|
commitdiff
|
tree
2020-10-27
Pa
u
l Bauer
M
i
x m
i
nor cla
n
g-tidy warning
in d
o
uble
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Ir
r
gan
g
Use t
h
e corr
e
c
t
C
I scr
i
pt for
sample_restrai
n
t jobs
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Irrgang
Norm
a
lize FindMPI hints
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric I
r
rgan
g
Clarify behavior
o
f
L
e
gacyMdr
u
nO
p
tions
.
commit
|
commitdiff
|
tree
2020-10-26
Roland Schu
l
z
M
ake
i
nsta
l
l-guide MPI consistent
commit
|
commitdiff
|
tree
2020-10-26
Artem Zhm
u
rov
Clear
co
n
straints R
M
SD values
u
po
n
do
m
ai
n
s
r
e
s
et
commit
|
commitdiff
|
tree
2020-10-22
M
.
Eric Irrgang
Use upd
a
ted
CI
p
i
peline rules for Py
t
hon package tests
.
commit
|
commitdiff
|
tree
2020-10-22
A
rt
e
m
Zhmu
r
ov
Fix for
m
atti
n
g of the authors list
commit
|
commitdiff
|
tree
2020-10-21
Szilár
d
Páll
Add missi
n
g cycle counting
for
G
PU halo exchange call
s
commit
|
commitdiff
|
tree
2020-10-20
M
.
Eric Irrgang
Update g
m
x
a
pi ver
s
ion details
.
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
Merge branch 'origin/release-202
0
' into merge-
r
elease
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
Szilárd
Páll
Allow
gcc
-
9
o
n Pow
e
r
9
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
U
pda
t
e CI r
u
les
f
or release-20
2
1
commit
|
commitdiff
|
tree
2020-10-20
Paul B
a
u
e
r
GROM
A
CS 2021 first beta re
l
e
a
s
e
commit
|
commitdiff
|
tree
2020-10-20
Paul
B
aue
r
R
e
v
ert "GROMAC
S
2021 first be
t
a release"
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
G
R
O
M
A
CS 2021
f
i
rst
b
eta
release
commit
|
commitdiff
|
tree
2020-10-19
Paul Ba
u
er
Add release hi
g
hlights
commit
|
commitdiff
|
tree
2020-10-19
Paul
B
auer
Revert "Add mup
a
rser and
C
Make handling"
commit
|
commitdiff
|
tree
2020-10-19
Erik
L
indahl
New Twitte
r
-b
a
s
ed q
u
ote
commit
|
commitdiff
|
tree
2020-10-19
Alan Gra
y
Halo excha
n
g
e
un
i
t test for pre-existing CPU codepath
commit
|
commitdiff
|
tree
2020-10-16
Magnu
s
Lu
n
dborg
W
h
en loading
AW
H
user da
t
a do no
t
convo
l
ve the
bias
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
Mark Abraham
Fixes for clang 11
commit
|
commitdiff
|
tree
2020-10-15
Andre
y
Alek
s
eenk
o
Increase tolerances for NB
l
ibTest
.
S
pcM
e
tha
n
olForce
s
A
r
e
C
orrec
.
.
.
commit
|
commitdiff
|
tree
2020-10-14
Mark Abraham
F
ix bonded test
s
commit
|
commitdiff
|
tree
2020-10-14
Andre
y
Alekseenko
Revert
"
CUDA
nig
h
tl
y
fail: Dirty ha
c
k"
commit
|
commitdiff
|
tree
2020-10-13
Paul Bauer
Fix missing copyr
i
ght
a
nd re
l
ease
n
otes
commit
|
commitdiff
|
tree
2020-10-13
Joe Jordan
F
i
x segf
a
ult
in pu
l
l reading
commit
|
commitdiff
|
tree
2020-10-09
Andre
y
Alekseen
k
o
a
pi/nblib/
t
ests/in
t
egrator
.
cpp: Minor chan
g
e
s
suggested by
Paul Bauer
.
commit
|
commitdiff
|
tree
2020-10-09
Artem Zhmurov
Co
o
l quote pickin
g
c
an fr
e
eze when hardware random
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
Chr
i
st
i
a
n
Bla
u
Remove dysfunctional QM
M
M inte
r
face pt5
commit
|
commitdiff
|
tree
2020-10-09
P
aul Bauer
Re
m
o
v
e under the hood e
d
it
i
ng of
p
db
f
iles
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix
download location
f
or r
e
gressiontests
commit
|
commitdiff
|
tree
2020-10-07
Andrey Alekseenko
mdlib/tests/leapfro
g
: M
a
ke GPU tests more p
l
at
f
orm
.
.
.
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix SYCL c
o
mpilation
commit
|
commitdiff
|
tree
2020-10-07
Paul Ba
u
er
Merge branch 'origin/releas
e
-2020'
into merge-rele
a
se
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Paul
B
a
u
er
Prepare for GRO
M
ACS 2020
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
Eric Irrg
a
ng
Don't
o
verrid
e
user provided CMAKE
_
OSX_DEPLO
Y
MENT_T
A
RGET
.
commit
|
commitdiff
|
tree
2020-10-05
Pascal Merz
Fix ForceBuffers co
m
piler wa
r
ning
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraham
Clean
e
d up CUDA compilation
commit
|
commitdiff
|
tree
2020-10-02
Pa
u
l Bauer
Wo
r
k-around for RDRAND re
t
urni
n
g -1 on Ryzen
commit
|
commitdiff
|
tree
2020-10-02
M
.
Eri
c
I
rrgang
L
et gmxapi installat
i
on recor
d
t
he GROMACS library
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
Paul Bau
e
r
Remove ano
n
y
mous namespace in
A
RM SVE header
commit
|
commitdiff
|
tree
2020-10-02
Mark Abr
a
ham
Updat
e
G
o
o
gleTest
t
o v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
Paul B
a
uer
Fix post merge accep
t
anc
e
pipel
i
ne
f
o
r
r
e
lease-2020
commit
|
commitdiff
|
tree
2020-10-01
Berk Hess
Move comput
e
SlowForces i
n
to s
t
epWork
commit
|
commitdiff
|
tree
2020-09-30
Paul Bauer
Revert "Add new GROMACS logo and
u
se it
i
n the
manual
.
"
commit
|
commitdiff
|
tree
2020-09-30
P
as
c
al
Me
r
z
Fix bug rese
t
ting mdatoms mass
e
s to lambda
=
0 st
a
t
e
commit
|
commitdiff
|
tree
2020-09-30
Pas
c
al Merz
Fix #3694
commit
|
commitdiff
|
tree
2020-09-30
Artem Zhmurov
Rest
o
re destructor for GpuTest a
n
d gmx
_
hw_info_t
commit
|
commitdiff
|
tree
2020-09-29
Art
e
m Zhmur
o
v
Don't use f
a
h
_fsync
commit
|
commitdiff
|
tree
2020-09-29
Ar
t
em Zhmurov
Rem
o
ve two-stage initialization
i
n DeviceStream
commit
|
commitdiff
|
tree
2020-09-29
Alan Gray
Rede
v
elopment of GPU F
o
rce Redu
c
ti
o
n/Buffe
r
Ops
commit
|
commitdiff
|
tree
2020-09-28
Paul Bauer
Change
downlo
a
d for reg
r
essiontest awa
y
from ge
r
rit
commit
|
commitdiff
|
tree
2020-09-28
Giova
n
ni Bu
s
s
i
Fixed incor
r
ect
e
num
commit
|
commitdiff
|
tree
2020-09-28
Art
e
m Zh
m
ur
o
v
add detection of CPX 530
0
w/ 2
F
MAs
commit
|
commitdiff
|
tree
2020-09-25
Paul Bauer
F
i
x
b
a
d logic
i
n
regr
e
s
s
i
ontes
t
branch s
e
le
c
t
ion
commit
|
commitdiff
|
tree
2020-09-24
Pa
u
l
B
auer
A
l
low deployme
n
t of nig
h
tly webpage to server
commit
|
commitdiff
|
tree
2020-09-23
Alan Gray
A
dd regression te
s
t
s
for gpucomm pa
t
hs
commit
|
commitdiff
|
tree
2020-09-22
C
h
r
i
s
tian Blau
Nelder-Mead downhil
l
s
i
mple
x
optimisation
commit
|
commitdiff
|
tree
2020-09-21
Pa
s
cal Mer
z
Checkpointdata DD
f
o
l
l
o
wup
commit
|
commitdiff
|
tree
2020-09-21
Gilles G
o
uaillardet
s
i
md/impl_none
:
add missing mac
r
os
commit
|
commitdiff
|
tree
2020-09-21
Magnus
L
undborg
AWH avoid constru
c
t
o
rs onl
y
d
i
ffering in parameter
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Arte
m
Zhmuro
v
Do no
t
r
un
PinnedMe
m
o
ryCheckerTes
t
when there are no
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Andre
y
A
l
ekseenko
Add NVIDIA GP
U
c
o
m
p
atibi
l
i
t
y check, followi
n
g i
s
sue
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem Zhmurov
Set a
c
tive
device wh
e
n t
h
e device stream
m
a
nager i
s
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem Zhmurov
Allow usi
n
g old envi
r
o
n
m
en
t
variab
l
es, but print
deprecat
i
on
.
.
.
commit
|
commitdiff
|
tree
2020-09-18
Berk
Hess
Rem
o
ve cu
t
off_scheme fro
m
t_forcerec
and int
e
ra
c
tion
_
const_t
commit
|
commitdiff
|
tree
2020-09-17
A
r
t
em Zhmurov
Remove the CPU hardware cont
e
xt f
r
om the general
l
ist
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
Mar
k
A
braham
Acti
v
a
t
e
A
MD Op
e
nCL build in re
l
eas
e
matri
x
commit
|
commitdiff
|
tree
2020-09-16
Pa
u
l
Bauer
Break off some tests from mdrun tests
commit
|
commitdiff
|
tree
2020-09-16
Chr
i
stia
n
Bl
a
u
Extend user
d
ocs
on
a
ffine transformations
f
or den
s
ities
commit
|
commitdiff
|
tree
2020-09-16
Pa
s
cal
M
erz
Impleme
n
t modul
a
r checkpoint
i
n
g
commit
|
commitdiff
|
tree
2020-09-15
Artem Zhmurov
Us
e
c
ommon
device context h
e
ade
r
for OpenCL
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
B
reak off som
e
tests from mdrun tests
commit
|
commitdiff
|
tree
2020-09-15
M
.
Eric
I
rrg
a
ng
Remove o
u
t
d
ated workaround
.
commit
|
commitdiff
|
tree
2020-09-15
Berk Hess
Onl
y
extend Ewald table when ne
c
essa
r
y
commit
|
commitdiff
|
tree
2020-09-15
Erik Lindahl
Enab
l
e GMX_
G
PU=SYC
L
compiles
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
Fix missing i
n
clude for MSVC build
commit
|
commitdiff
|
tree
2020-09-15
Alan Gray
Pass devF
l
ags
int
o
createSimulationWorkl
o
ad replacing
.
.
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
E
r
ic
I
rrgang
Refine the CMak
e
Lists
.
txt
f
or MPI
g
mxapi tests
.
commit
|
commitdiff
|
tree
2020-09-13
Ber
k
H
ess
Decouple
n
s
ttcouple an
d
nstpcou
p
le
f
rom n
s
tlist
commit
|
commitdiff
|
tree
2020-09-11
Artem
Zhmu
r
ov
Define stubs
f
o
r GPU data structu
r
e
s in SYCL to
m
a
ke
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Roland
Schulz
Fix
Vis
u
al
Studio build
commit
|
commitdiff
|
tree
2020-09-10
Roland
Schu
l
z
Sim
p
ify Checkpoin
t
Data
commit
|
commitdiff
|
tree
2020-09-08
Alan
G
ray
B
u
g
f
i
x in call to deviceStreamManager
c
ons
t
ructor
commit
|
commitdiff
|
tree
2020-09-08
Pascal Merz
Make
legacy energy elements
u
s
e Check
p
o
i
ntData
commit
|
commitdiff
|
tree
2020-09-07
Artem Zh
m
urov
Access the device status dir
e
ctly, remo
v
e the
g
etter
commit
|
commitdiff
|
tree
2020-09-06
Pascal Merz
Prepa
r
e legacy c
h
ec
k
poin
t
for m
o
dular simu
l
a
t
or c
h
eckpoint
i
n
g
commit
|
commitdiff
|
tree
2020-09-03
M
agnus Lundborg
Pr
i
nt lambda state to
log f
i
le if using AWH for
F
EP
.
commit
|
commitdiff
|
tree
2020-09-02
Ber
k
Hess
Ena
b
l
e
s
p
litting of listed
in
t
eraction calculati
o
n
commit
|
commitdiff
|
tree
2020-09-02
Gilles Gouai
l
lardet
Fix im
p
roved
S
IMD angles()
commit
|
commitdiff
|
tree
2020-08-31
Pau
l
Bau
e
r
Merg
e
bran
c
h
'release-2
0
2
0
' in
t
o
m
aster
commit
|
commitdiff
|
tree
next