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Improve issues with CUDA interacting with std flags
2020-11-05
Mark Abraham
Improve issues with
C
U
D
A
inte
r
acting
wi
t
h
std
flags
commit
|
commitdiff
|
tree
2020-11-03
A
l
an Gray
Extend ha
l
o e
x
change unit
t
e
st
to GPU
c
odep
a
th
commit
|
commitdiff
|
tree
2020-11-03
Gilles Gou
a
illardet
timin
g
:
t
ry to directly
re
t
riev
e
gmx_cycles_calibr
a
t
e
.
.
.
commit
|
commitdiff
|
tree
2020-11-03
Ar
t
em Zhmurov
Make th
e
m
essage
w
hy GPU bondeds are not availa
b
le
.
.
.
commit
|
commitdiff
|
tree
2020-11-03
P
a
ul Bauer
A
dd Clang
C
U
D
A
b
u
i
ld to CI
commit
|
commitdiff
|
tree
2020-11-02
M
.
Er
i
c Irrgang
Re
m
ove an
u
n
necessar
y
transiti
v
e
dep
e
nde
n
cy of
imported
.
.
.
commit
|
commitdiff
|
tree
2020-10-30
Paul Bauer
A
dd missing fi
x
f
o
r Clang CUDA
commit
|
commitdiff
|
tree
2020-10-30
Joe Jo
r
d
a
n
In
t
rodu
c
e nbl
i
b versioning
commit
|
commitdiff
|
tree
2020-10-30
Andrey Alekseenko
Rework hand
l
ing
of P
A
T
H-
l
ike variabl
e
s in GMXR
C
.
bash/zsh
commit
|
commitdiff
|
tree
2020-10-29
P
aul Bauer
Fix CUDA code i
s
s
u
e
s
commit
|
commitdiff
|
tree
2020-10-29
Pa
u
l
B
auer
Default initialize
p
ul
l
d
ata
s
tructure
s
commit
|
commitdiff
|
tree
2020-10-28
B
erk Hess
Correct AWH initial
h
ist
o
gram size
commit
|
commitdiff
|
tree
2020-10-28
G
i
l
le
s
Gouaill
a
rdet
optio
n
s: add the ef
t
CSV OptionFileType
commit
|
commitdiff
|
tree
2020-10-27
P
aul
Bauer
Mix mino
r
clang-tidy warning in double
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Ir
r
gang
Use the correct CI script for s
a
mple_restraint jobs
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Irrgang
Nor
m
alize FindM
P
I
hi
n
ts
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Irrgang
C
larify behavior of Leg
a
cyMdrun
O
pti
o
ns
.
commit
|
commitdiff
|
tree
2020-10-26
Roland Schulz
Ma
k
e instal
l
-guide
M
PI consistent
commit
|
commitdiff
|
tree
2020-10-26
Artem Zhmu
r
o
v
Clear con
s
tr
a
i
n
ts
R
MSD val
u
es upon domains reset
commit
|
commitdiff
|
tree
2020-10-22
M
.
Eric Irrga
n
g
Use updated CI pipel
i
ne rules f
o
r Python package tes
t
s
.
commit
|
commitdiff
|
tree
2020-10-22
A
r
t
e
m
Z
hm
u
rov
Fix
f
ormatting of the author
s
li
s
t
commit
|
commitdiff
|
tree
2020-10-21
Szilár
d
Páll
Add missin
g
c
y
cle
c
o
untin
g
for GPU halo exchang
e
cal
l
s
commit
|
commitdiff
|
tree
2020-10-20
M
.
Er
i
c Ir
r
gan
g
Up
d
ate gmxapi ve
r
sion det
a
il
s
.
commit
|
commitdiff
|
tree
2020-10-20
Paul
B
auer
Merge b
r
a
nch 'origin/release-2020'
into merge-relea
s
e
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
S
z
ilárd Páll
All
o
w gcc-9 on Powe
r
9
commit
|
commitdiff
|
tree
2020-10-20
Paul Baue
r
Upda
t
e CI rules for
r
elease-2
0
21
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
GROMA
C
S 202
1
first bet
a
r
elease
commit
|
commitdiff
|
tree
2020-10-20
Pau
l
Bauer
Revert "GROMACS 2021
first b
e
t
a
releas
e
"
commit
|
commitdiff
|
tree
2020-10-20
P
a
ul Bauer
GR
O
M
A
C
S
2
021 first
b
eta relea
s
e
commit
|
commitdiff
|
tree
2020-10-19
P
aul Bauer
Add r
e
lease highligh
t
s
commit
|
commitdiff
|
tree
2020-10-19
Paul B
a
u
er
Revert "Add mupa
r
ser an
d
CM
a
ke handling"
commit
|
commitdiff
|
tree
2020-10-19
E
rik Lindahl
N
ew Tw
i
tter-based
q
uote
commit
|
commitdiff
|
tree
2020-10-19
Alan Gray
Halo ex
c
hange unit
t
e
s
t
for pre-existing CPU codepath
commit
|
commitdiff
|
tree
2020-10-16
Mag
n
us Lun
d
b
o
rg
Whe
n
lo
a
ding AWH user data
d
o
n
ot conv
o
lv
e
t
h
e bias
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
Mark A
b
r
aham
Fixe
s
f
o
r c
l
ang
11
commit
|
commitdiff
|
tree
2020-10-15
Andrey Alek
s
eenko
Increase toler
a
nces for NB
l
ibTes
t
.
Spc
M
e
th
a
nolForcesAr
e
Cor
r
ec
.
.
.
commit
|
commitdiff
|
tree
2020-10-14
Mark Ab
r
aham
Fix
bonded tests
commit
|
commitdiff
|
tree
2020-10-14
A
ndrey Alekseenko
R
e
vert "CUD
A
ni
g
h
t
ly fail
:
Dir
t
y hack"
commit
|
commitdiff
|
tree
2020-10-13
Paul Bauer
Fix missing copyright and r
e
lease notes
commit
|
commitdiff
|
tree
2020-10-13
Joe Jor
d
an
Fix segfau
l
t in pu
l
l
reading
commit
|
commitdiff
|
tree
2020-10-09
Andrey
A
lekseenko
api/nblib/tests/integrator
.
cpp: Minor ch
a
ng
e
s
suggested by
Paul Bauer
.
commit
|
commitdiff
|
tree
2020-10-09
Artem Zhm
u
ro
v
Cool q
u
ote p
i
cki
n
g
can freeze w
h
en hardware r
a
ndom
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
Christian
B
lau
R
emove dysf
u
nction
a
l
QMM
M
int
e
rface pt5
commit
|
commitdiff
|
tree
2020-10-09
Paul Ba
u
er
Remove under
t
h
e
hood editing of pdb
f
ile
s
commit
|
commitdiff
|
tree
2020-10-07
Paul Ba
u
er
Fix download lo
c
ation
f
or regres
s
io
n
tes
t
s
commit
|
commitdiff
|
tree
2020-10-07
Andre
y
Al
e
kseenko
mdlib/t
e
s
t
s/leapfrog:
M
ake GPU tes
t
s more platfor
m
.
.
.
commit
|
commitdiff
|
tree
2020-10-07
P
aul Bau
e
r
Fix SYCL com
p
ilation
commit
|
commitdiff
|
tree
2020-10-07
P
aul Bauer
Merge branch 'origin/
r
eleas
e
-2020' int
o
merge-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Paul
B
auer
Prep
a
r
e fo
r
GROMACS
202
0
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
Eric
Irrgang
Don't overr
i
d
e user provided CMAK
E
_OSX_DE
P
LOY
M
E
N
T
_
TARGET
.
commit
|
commitdiff
|
tree
2020-10-05
Pascal
M
e
r
z
Fix ForceBuffers compiler wa
r
ning
commit
|
commitdiff
|
tree
2020-10-02
Ma
r
k Abraham
Cleaned up CUDA compilation
commit
|
commitdiff
|
tree
2020-10-02
Paul
B
auer
Work-around
for RDRAND r
e
tur
n
ing -1 on Ryzen
commit
|
commitdiff
|
tree
2020-10-02
M
.
Eric
I
rrgang
Let gmxapi instal
l
ation r
e
cord t
h
e GROMACS li
b
rary
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
Paul
B
aue
r
R
e
move anonymou
s
na
m
espace in A
R
M SVE header
commit
|
commitdiff
|
tree
2020-10-02
Mark
Abrah
a
m
Updat
e
GoogleTest to v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
Paul Bauer
Fix post me
r
ge
a
cceptance
p
ipeline
f
or rel
e
as
e
-2020
commit
|
commitdiff
|
tree
2020-10-01
B
e
rk Hess
Move comp
u
teSlowForces into
s
tepWor
k
commit
|
commitdiff
|
tree
2020-09-30
P
aul Bauer
Reve
r
t "Add new GR
O
MACS logo and use
i
t
in the m
a
nual
.
"
commit
|
commitdiff
|
tree
2020-09-30
Pascal Merz
F
ix b
u
g
resetting mdatoms ma
s
ses
t
o lamb
d
a=0 state
commit
|
commitdiff
|
tree
2020-09-30
Pas
c
al Merz
Fix #3694
commit
|
commitdiff
|
tree
2020-09-30
Arte
m
Z
hm
u
rov
Restore d
e
st
r
uctor for Gp
u
T
e
st and gmx_hw_info_t
commit
|
commitdiff
|
tree
2020-09-29
Ar
t
em Zhmurov
Don't
use fah_f
s
ync
commit
|
commitdiff
|
tree
2020-09-29
Artem Z
h
muro
v
Re
m
ove two-st
a
ge initiali
z
ation in Device
S
t
r
eam
commit
|
commitdiff
|
tree
2020-09-29
A
l
a
n Gray
Redevelopment of GPU Force Reduction/Buffer Ops
commit
|
commitdiff
|
tree
2020-09-28
Paul Bauer
Change download for regressiontest away from gerrit
commit
|
commitdiff
|
tree
2020-09-28
Gio
v
anni B
u
ssi
F
i
xed incor
r
e
c
t
enum
commit
|
commitdiff
|
tree
2020-09-28
Artem Zhmurov
add det
e
ction of CPX
5300 w/ 2FMAs
commit
|
commitdiff
|
tree
2020-09-25
Paul
Ba
u
er
F
i
x bad logic in reg
r
ession
t
est branch selection
commit
|
commitdiff
|
tree
2020-09-24
P
a
u
l
Bauer
All
o
w
d
ep
l
oyment of nightly webpage to server
commit
|
commitdiff
|
tree
2020-09-23
Alan Gray
A
d
d regression tests for gpucomm paths
commit
|
commitdiff
|
tree
2020-09-22
Chri
s
ti
a
n
Blau
Nelder-
M
ead downhill simp
l
ex
optimis
a
tion
commit
|
commitdiff
|
tree
2020-09-21
Pascal Merz
Ch
e
ckpoin
t
data DD
f
ollowup
commit
|
commitdiff
|
tree
2020-09-21
Gill
e
s
Gouail
l
ardet
si
m
d/impl_non
e
: ad
d
m
i
ssing ma
c
ros
commit
|
commitdiff
|
tree
2020-09-21
Magnus Lun
d
borg
AW
H
avoid
c
on
s
tructo
r
s o
n
l
y
d
iffering in par
a
met
e
r
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Artem
Z
hmurov
Do not run P
i
nnedM
e
moryCheck
e
rTest when there ar
e
no
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
And
r
ey Alekseenko
Add NVIDI
A
GPU comp
a
tibility check,
f
ollowing issue
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem Zhmuro
v
S
e
t
ac
t
ive device w
h
en the devic
e
stre
a
m manager is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem Zhmurov
A
l
low
u
sing old en
v
ironment va
r
iables, but p
r
in
t
de
p
rec
a
tion
.
.
.
commit
|
commitdiff
|
tree
2020-09-18
B
erk Hess
Re
m
o
v
e cutoff_scheme fr
o
m
t_forc
e
r
e
c an
d
int
e
raction_c
o
n
s
t_t
commit
|
commitdiff
|
tree
2020-09-17
Artem Zhmuro
v
Remove th
e
CP
U
hardware co
n
t
e
xt f
r
o
m
the gene
r
al list
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
M
a
rk Abraham
Activate
AMD Ope
n
CL build in release m
a
trix
commit
|
commitdiff
|
tree
2020-09-16
P
a
ul Bauer
Break of
f
some tests f
r
om mdrun t
e
sts
commit
|
commitdiff
|
tree
2020-09-16
Chris
t
ian Blau
E
x
t
end
u
ser d
o
cs
on affine transformations for densities
commit
|
commitdiff
|
tree
2020-09-16
Pa
s
cal
Merz
Implement mod
u
lar checkpoi
n
t
i
ng
commit
|
commitdiff
|
tree
2020-09-15
A
rtem Zhmurov
Use commo
n
de
v
ice con
t
ext header fo
r
O
p
e
n
CL
commit
|
commitdiff
|
tree
2020-09-15
P
a
ul
Baue
r
Break off som
e
t
ests from
mdrun tests
commit
|
commitdiff
|
tree
2020-09-15
M
.
Eric Irrgang
Remove outdated work
a
rou
n
d
.
commit
|
commitdiff
|
tree
2020-09-15
Berk
Hes
s
Only extend Ewa
l
d
table
w
hen necessar
y
commit
|
commitdiff
|
tree
2020-09-15
Er
i
k Lindahl
Enabl
e
GMX_GPU=SYCL c
o
m
piles
commit
|
commitdiff
|
tree
2020-09-15
P
aul Bauer
Fix missing include for MSVC
b
uild
commit
|
commitdiff
|
tree
2020-09-15
Alan Gray
P
a
ss dev
F
lags into
createSimulationWorklo
a
d replaci
n
g
.
.
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
Eric Irrgang
Refine
the CMakeList
s
.
txt for MP
I
gmxapi
t
ests
.
commit
|
commitdiff
|
tree
2020-09-13
Berk
Hess
Decouple nsttcouple and nstpcouple from
n
s
t
l
ist
commit
|
commitdiff
|
tree
2020-09-11
Artem Zhmurov
De
f
ine stubs for GPU dat
a
structures in SY
C
L to make
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Rol
a
nd Schulz
F
i
x Visual Studio
build
commit
|
commitdiff
|
tree
2020-09-10
Roland Schulz
Sim
p
i
fy Chec
k
poi
n
tData
commit
|
commitdiff
|
tree
2020-09-08
Al
a
n
Gray
Bug fix in
call to deviceS
t
reamMan
a
ger
c
onstructo
r
commit
|
commitdiff
|
tree
2020-09-08
Pascal Merz
M
a
ke legacy energ
y
e
l
ements use
Che
c
k
p
oint
D
a
ta
commit
|
commitdiff
|
tree
2020-09-07
Ar
t
e
m Zh
m
urov
Acc
e
ss th
e
device st
a
tus
direc
t
ly, remove
t
he get
t
e
r
commit
|
commitdiff
|
tree
next