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Allow CUDA build tests to succeed without GPU
2020-11-05
Pau
l
Bau
e
r
Allow CUD
A
build
t
ests to succee
d
wi
t
hout GPU
commit
|
commitdiff
|
tree
2020-11-05
Mark Abraham
S
t
op showing wrong README on
Gi
t
Hu
b
fron
t
page
commit
|
commitdiff
|
tree
2020-11-05
Paul Bau
e
r
L
i
m
i
t pa
r
allelism
i
n
G
ithu
b
CI
commit
|
commitdiff
|
tree
2020-11-05
B
e
rk Hess
Disable M
T
S wit
h
S
D integ
r
a
t
or
commit
|
commitdiff
|
tree
2020-11-05
Mark Abraham
Im
p
rove issues with
CUDA in
t
eracting with
s
td f
l
a
g
s
commit
|
commitdiff
|
tree
2020-11-03
Alan Gray
E
x
tend halo exchange unit
t
es
t
to GPU codepath
commit
|
commitdiff
|
tree
2020-11-03
G
i
l
l
e
s Gou
a
illardet
ti
m
ing
:
try to
d
irectly retrieve
g
mx_cycles
_
c
alibrate
.
.
.
commit
|
commitdiff
|
tree
2020-11-03
Artem Zhmur
o
v
Ma
k
e
t
h
e message why
G
PU bo
n
deds a
r
e not
a
v
ailable
.
.
.
commit
|
commitdiff
|
tree
2020-11-03
Paul Bauer
Add
Clang CUDA build to
C
I
commit
|
commitdiff
|
tree
2020-11-02
M
.
Eric Irrgang
Remove
a
n
unnecessary transitive dependency of imported
.
.
.
commit
|
commitdiff
|
tree
2020-10-30
Pau
l
B
a
uer
Add m
i
ssin
g
fi
x
for Clang CU
D
A
commit
|
commitdiff
|
tree
2020-10-30
Joe Jordan
I
n
tr
o
duce
nblib vers
i
oning
commit
|
commitdiff
|
tree
2020-10-30
A
ndrey A
l
eks
e
enko
Rework h
a
ndling of PA
T
H
-like vari
a
bles in GMXRC
.
bas
h
/zsh
commit
|
commitdiff
|
tree
2020-10-29
Paul Bauer
F
i
x CUDA
c
ode issue
s
commit
|
commitdiff
|
tree
2020-10-29
Paul Bauer
D
e
f
ault ini
t
i
a
lize pull datastruct
u
res
commit
|
commitdiff
|
tree
2020-10-28
B
e
rk Hess
Correct
AWH
initial hi
s
to
g
ram size
commit
|
commitdiff
|
tree
2020-10-28
Gilles Gouaillar
d
et
op
t
i
o
ns: add
the eftCSV OptionFi
l
e
T
ype
commit
|
commitdiff
|
tree
2020-10-27
P
a
ul
Bauer
Mix minor clang-tidy war
n
ing in do
u
b
le
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric I
r
rgang
Use t
h
e correct C
I
scr
i
pt for
s
am
p
le_res
t
raint j
o
bs
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Irrgang
Norm
a
lize F
i
ndMPI hints
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Irrga
n
g
C
larify behavior
o
f Le
g
acyMdrunOptions
.
commit
|
commitdiff
|
tree
2020-10-26
Ro
l
and S
c
h
ulz
Make insta
l
l-g
u
ide MPI c
o
nsistent
commit
|
commitdiff
|
tree
2020-10-26
Ar
t
em Zhmurov
Clear
constraints
R
MSD values
upon
d
o
m
a
ins reset
commit
|
commitdiff
|
tree
2020-10-22
M
.
Eric Irr
g
ang
Use upd
a
ted CI pipeline rules for Python package t
e
sts
.
commit
|
commitdiff
|
tree
2020-10-22
Artem Zhmurov
Fix fo
r
matting of t
h
e authors list
commit
|
commitdiff
|
tree
2020-10-21
S
z
ilárd
P
á
ll
Add missing cycle counting fo
r
GPU
ha
l
o exchange ca
l
ls
commit
|
commitdiff
|
tree
2020-10-20
M
.
Eric Irrgang
Updat
e
gmxap
i
version detail
s
.
commit
|
commitdiff
|
tree
2020-10-20
Paul B
a
uer
Merge branc
h
'origin/r
e
lea
s
e-2020
'
in
t
o merge-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
Szilárd Páll
Allow gcc-9 o
n
Power 9
commit
|
commitdiff
|
tree
2020-10-20
Paul
B
auer
Update CI rules for relea
s
e-2021
commit
|
commitdiff
|
tree
2020-10-20
P
aul
B
auer
GROMACS 2021 first beta re
l
e
a
s
e
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
Rever
t
"GROMACS 2021 fir
s
t beta release"
commit
|
commitdiff
|
tree
2020-10-20
P
aul Bauer
G
R
OMACS 2021
fir
s
t beta
r
elease
commit
|
commitdiff
|
tree
2020-10-19
Pa
u
l Bauer
A
d
d release h
i
ghligh
t
s
commit
|
commitdiff
|
tree
2020-10-19
Paul Bauer
Revert "A
d
d
m
u
parser and
CMake
handling"
commit
|
commitdiff
|
tree
2020-10-19
Er
i
k Lindahl
New Twitter-based quote
commit
|
commitdiff
|
tree
2020-10-19
Alan Gray
Halo exc
h
ange
u
nit test for pre-exi
s
ting CPU codep
a
th
commit
|
commitdiff
|
tree
2020-10-16
M
a
gnus Lundborg
When loading AW
H
use
r
data do
n
ot convolve the bias
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
Mark Abraham
Fi
x
es
for clan
g
11
commit
|
commitdiff
|
tree
2020-10-15
Andrey A
l
ekseenko
Incre
a
se tolerances for NBlibTest
.
SpcMethanolFo
r
cesAreCor
r
e
c
.
.
.
commit
|
commitdiff
|
tree
2020-10-14
M
ark Abraham
Fix bonded
tests
commit
|
commitdiff
|
tree
2020-10-14
Andrey
Alekse
e
n
ko
Revert
"CUD
A
n
i
ghtly fai
l
: Dirty hack"
commit
|
commitdiff
|
tree
2020-10-13
Paul Baue
r
Fi
x
m
issing cop
y
right and rele
a
se notes
commit
|
commitdiff
|
tree
2020-10-13
Joe Jordan
Fix segf
a
u
lt in pull reading
commit
|
commitdiff
|
tree
2020-10-09
Andrey A
l
ek
s
eenko
api/n
b
lib/tests
/
i
n
tegr
a
tor
.
cpp
:
Mino
r
changes
suggested by
Paul Bauer
.
commit
|
commitdiff
|
tree
2020-10-09
Artem Zhmurov
Co
o
l quote pick
i
n
g
c
an fre
e
ze when h
a
rdwa
r
e rand
o
m
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
Christian Blau
Remov
e
d
ysf
u
nctional QMMM
inter
f
ace
p
t5
commit
|
commitdiff
|
tree
2020-10-09
Paul Bauer
R
e
move under the hood edit
i
n
g of pdb files
commit
|
commitdiff
|
tree
2020-10-07
Paul Bau
e
r
Fix download
location f
o
r reg
r
essiontests
commit
|
commitdiff
|
tree
2020-10-07
Andrey Alekseenko
mdli
b
/tes
t
s/leapfrog: Make GPU te
s
ts more pla
t
form
.
.
.
commit
|
commitdiff
|
tree
2020-10-07
Paul
B
auer
Fix SYCL co
m
p
i
la
t
ion
commit
|
commitdiff
|
tree
2020-10-07
Paul Bau
e
r
M
erge branch 'orig
i
n
/
re
l
e
ase-
2
020'
i
nto merge
-
releas
e
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Paul Ba
u
er
P
repare
f
o
r
G
ROMACS
2
020
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
E
ric
I
r
rgan
g
Don't override
use
r
provided
C
M
A
KE_OSX_DEPLOYMENT_TARGET
.
commit
|
commitdiff
|
tree
2020-10-05
Pas
c
a
l Merz
F
ix Fo
r
ceBuf
f
ers
co
m
piler wa
r
n
i
n
g
commit
|
commitdiff
|
tree
2020-10-02
M
ar
k
Abr
a
ham
Clea
n
ed up
C
U
DA
c
o
mpil
a
ti
o
n
commit
|
commitdiff
|
tree
2020-10-02
Paul Bauer
Work-around for RDRAND returning -
1
on Ryzen
commit
|
commitdiff
|
tree
2020-10-02
M
.
Eric Irrgang
Let gmx
a
pi
i
nsta
l
lation
rec
o
r
d the
G
ROMACS
lib
r
ary
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
P
a
ul Bauer
Remove
anonymous namespace in ARM S
V
E
h
ea
d
er
commit
|
commitdiff
|
tree
2020-10-02
Mark
Abraham
Update
GoogleTest
t
o
v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
Paul Bauer
Fix post merge acceptance pipeline for releas
e
-
2020
commit
|
commitdiff
|
tree
2020-10-01
B
erk Hess
M
ove com
p
uteSlowForce
s
in
t
o stepWork
commit
|
commitdiff
|
tree
2020-09-30
Paul Bauer
Revert "Add
new GROMACS logo and use
it in th
e
manual
.
"
commit
|
commitdiff
|
tree
2020-09-30
Pascal M
e
rz
Fix
bug resetting mdatom
s
masses to lambd
a
=0 state
commit
|
commitdiff
|
tree
2020-09-30
Pascal Merz
Fix #3694
commit
|
commitdiff
|
tree
2020-09-30
Arte
m
Zhmur
o
v
R
e
s
tore destructor
f
or G
p
uTest and
g
m
x
_
hw_info_t
commit
|
commitdiff
|
tree
2020-09-29
Artem
Z
hmurov
Don't use fah_fsync
commit
|
commitdiff
|
tree
2020-09-29
Artem
Z
hm
u
r
o
v
Remove t
w
o-
s
t
a
g
e i
n
i
t
ializati
o
n in DeviceStream
commit
|
commitdiff
|
tree
2020-09-29
Alan Gray
Redevelop
m
e
n
t
of GPU Force Reductio
n
/Buffe
r
Ops
commit
|
commitdiff
|
tree
2020-09-28
Paul Bauer
Change downlo
a
d for
regre
s
siontest
aw
a
y from
ge
r
rit
commit
|
commitdiff
|
tree
2020-09-28
Giova
n
n
i
Bussi
F
ix
e
d incorr
e
ct enum
commit
|
commitdiff
|
tree
2020-09-28
Ar
t
em Zhmurov
add detection o
f
CPX 5300
w
/
2FMAs
commit
|
commitdiff
|
tree
2020-09-25
P
aul
B
aue
r
Fix bad logic in r
e
gressiontest b
r
anch selectio
n
commit
|
commitdiff
|
tree
2020-09-24
Paul Bauer
Allow
d
ep
l
oy
m
ent
o
f nightl
y
webpage to server
commit
|
commitdiff
|
tree
2020-09-23
A
lan
Gray
Add
regression tests
f
or gpuc
o
mm
p
ath
s
commit
|
commitdiff
|
tree
2020-09-22
Christian Blau
Nel
d
er
-
Mead downhill simplex op
t
imisation
commit
|
commitdiff
|
tree
2020-09-21
Pascal M
e
r
z
Checkpointdata DD followup
commit
|
commitdiff
|
tree
2020-09-21
Gilles Gouaillardet
simd/
i
m
p
l_
n
o
n
e: add missing mac
r
os
commit
|
commitdiff
|
tree
2020-09-21
M
agnus Lundborg
AWH avoid
con
s
tructors only
d
ifferi
n
g in parameter
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Artem Zhmurov
Do no
t
r
u
n PinnedMemoryC
h
e
c
kerTest w
h
en there are no
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
And
r
ey
A
lekseen
k
o
Add NVID
I
A GP
U
compatib
i
li
t
y check,
f
ollowing iss
u
e
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem Zhmurov
S
et ac
t
ive
device whe
n
the device stream manager is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem Zhmurov
Allow usin
g
o
l
d
enviro
n
ment variables, but print deprecation
.
.
.
commit
|
commitdiff
|
tree
2020-09-18
Berk Hess
Remove cutoff_sche
m
e from t_f
o
rcer
e
c and i
n
teract
i
on_const_t
commit
|
commitdiff
|
tree
2020-09-17
Artem Zhmurov
Remove
t
he CP
U
hardw
a
re con
t
ext fro
m
the general l
i
s
t
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
M
ark Abraham
A
c
tivate AMD OpenCL build in
r
elease matrix
commit
|
commitdiff
|
tree
2020-09-16
Paul Bauer
Break off some t
e
sts fr
o
m
mdrun
te
s
ts
commit
|
commitdiff
|
tree
2020-09-16
C
h
ristian
B
lau
Extend use
r
docs on aff
i
ne transformations for
d
ensitie
s
commit
|
commitdiff
|
tree
2020-09-16
P
asca
l
M
e
r
z
Imp
l
ement modul
a
r checkp
o
inting
commit
|
commitdiff
|
tree
2020-09-15
Artem Zhmurov
Use
common
d
ev
i
ce context hea
d
e
r
for
O
penCL
commit
|
commitdiff
|
tree
2020-09-15
Pau
l
Bauer
Break
o
ff some tests from mdr
u
n
tests
commit
|
commitdiff
|
tree
2020-09-15
M
.
Eric Irrgang
R
e
m
o
v
e outdated workaround
.
commit
|
commitdiff
|
tree
2020-09-15
Berk
H
ess
Only ex
t
en
d
Ewal
d
tabl
e
when
necessary
commit
|
commitdiff
|
tree
2020-09-15
Erik
L
indahl
E
nab
l
e GMX_GPU
=
SYCL co
m
p
il
e
s
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
Fix missing
i
n
clude for MSVC build
commit
|
commitdiff
|
tree
2020-09-15
Alan Gray
P
a
ss devF
l
ags into createSimulationWorkload replac
i
ng
.
.
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
Eric Ir
r
gang
Refine th
e
C
M
akeLists
.
txt for MPI
g
mxapi tests
.
commit
|
commitdiff
|
tree
2020-09-13
B
er
k
Hess
D
ec
o
up
l
e
n
sttcou
p
le and ns
t
p
c
ouple from
n
stli
s
t
commit
|
commitdiff
|
tree
2020-09-11
Arte
m
Zh
m
urov
Define stub
s
for G
P
U dat
a
structures in SYCL to
m
ake
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
R
oland S
c
hulz
F
ix Visual
S
tudio build
commit
|
commitdiff
|
tree
next