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Remove source file that is no longer in use
2020-11-09
Ar
t
e
m
Z
hmurov
Remove source file t
h
at
i
s no
longer i
n
use
commit
|
commitdiff
|
tree
2020-11-09
Berk
H
es
s
Mov
e
imp
l
emen
t
ation to cpp file
commit
|
commitdiff
|
tree
2020-11-09
A
lan G
r
a
y
Use dy
n
amically allo
c
ated
u
nique pointer
s
f
o
r GPU halo
.
.
.
commit
|
commitdiff
|
tree
2020-11-05
Paul Ba
u
e
r
A
l
low p
d
b2gmx to
hand
l
e
cyc
l
ic
m
olecul
e
s
commit
|
commitdiff
|
tree
2020-11-05
Paul Ba
u
e
r
A
llow CUDA build test
s
t
o
succeed
w
ithou
t
GPU
commit
|
commitdiff
|
tree
2020-11-05
M
a
rk
Abraha
m
Stop showin
g
wrong READM
E
on GitHub fron
t
page
commit
|
commitdiff
|
tree
2020-11-05
Paul B
a
uer
L
i
mit paralleli
s
m in
G
i
thub CI
commit
|
commitdiff
|
tree
2020-11-05
B
e
rk Hess
Disable
M
T
S with SD
integrator
commit
|
commitdiff
|
tree
2020-11-05
Mark Abraham
Improve issues
with CUDA interacting with std flags
commit
|
commitdiff
|
tree
2020-11-03
Alan Gray
Extend halo exchange unit t
e
st to
G
PU c
o
depath
commit
|
commitdiff
|
tree
2020-11-03
Gilles Gouaillard
e
t
timing: try
to directly ret
r
ieve gmx_cycles_calibra
t
e
.
.
.
commit
|
commitdiff
|
tree
2020-11-03
A
rtem Zhmuro
v
Make the me
s
sage why GPU bondeds a
r
e
not available
.
.
.
commit
|
commitdiff
|
tree
2020-11-03
P
aul
Bauer
Add Cl
a
n
g
CUDA build
to CI
commit
|
commitdiff
|
tree
2020-11-02
M
.
Eric Irrgang
R
e
move
a
n unnecessary
t
r
an
s
itive
depen
d
ency o
f
imported
.
.
.
commit
|
commitdiff
|
tree
2020-10-30
Pa
u
l Bauer
Ad
d
mi
s
s
ing fix
for Clan
g
CUDA
commit
|
commitdiff
|
tree
2020-10-30
J
oe Jor
d
a
n
I
n
troduce nblib versi
o
ning
commit
|
commitdiff
|
tree
2020-10-30
Andrey Alekseen
k
o
Rewor
k
handling of PATH-like v
a
riabl
e
s in GMX
R
C
.
bash/zsh
commit
|
commitdiff
|
tree
2020-10-29
Paul
Bauer
Fix
CUDA code i
s
sues
commit
|
commitdiff
|
tree
2020-10-29
Pau
l
Bauer
D
efault initialize pul
l
datast
r
uctures
commit
|
commitdiff
|
tree
2020-10-28
Ber
k
Hess
Corre
c
t
AWH initial h
i
stogram
siz
e
commit
|
commitdiff
|
tree
2020-10-28
Gil
l
e
s Gouaillardet
options: ad
d
the eftCSV
OptionFil
e
Type
commit
|
commitdiff
|
tree
2020-10-27
Paul B
a
ue
r
Mix min
o
r cla
n
g-tidy warning in
double
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Irrgang
Use the corr
e
ct CI script for s
a
mple_restraint jobs
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
E
r
i
c I
r
rgang
No
r
m
a
lize FindMPI hin
t
s
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
E
r
ic Irrgang
Clar
i
fy behavior of
L
egacy
M
d
runOptions
.
commit
|
commitdiff
|
tree
2020-10-26
Roland Schulz
Make install-g
u
ide MPI
consistent
commit
|
commitdiff
|
tree
2020-10-26
Artem Zhmur
o
v
Clear constr
a
ints RM
S
D
v
a
l
ues
u
pon dom
a
i
n
s res
e
t
commit
|
commitdiff
|
tree
2020-10-22
M
.
Eri
c
Irrgang
Use updated CI pipeline r
u
l
e
s for
Pytho
n
packa
g
e tests
.
commit
|
commitdiff
|
tree
2020-10-22
A
r
tem Zhmuro
v
Fix form
a
tt
i
ng of the authors list
commit
|
commitdiff
|
tree
2020-10-21
Szilárd Páll
Add missing cycle co
u
nting fo
r
GPU
h
a
l
o
exchange ca
l
l
s
commit
|
commitdiff
|
tree
2020-10-20
M
.
E
ric Irr
g
a
n
g
U
pda
t
e gmxapi ve
r
sion
d
etails
.
commit
|
commitdiff
|
tree
2020-10-20
P
aul Bauer
Merg
e
b
r
anch '
o
rigin
/
release-202
0
' into merge-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
Szi
l
ár
d
Páll
Allow gc
c
-9 on Pow
e
r
9
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
Upda
t
e CI rules f
o
r release-2021
commit
|
commitdiff
|
tree
2020-10-20
Paul B
a
uer
GROMACS 2021 first
b
e
ta release
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
Revert
"GRO
M
ACS 2
0
2
1 first
b
e
t
a release"
commit
|
commitdiff
|
tree
2020-10-20
Pau
l
Bau
e
r
GROMACS 20
2
1 first beta release
commit
|
commitdiff
|
tree
2020-10-19
Paul
Bau
e
r
A
d
d
release hig
h
lights
commit
|
commitdiff
|
tree
2020-10-19
P
a
u
l
B
auer
Revert "Add mupar
s
e
r and CMake handling"
commit
|
commitdiff
|
tree
2020-10-19
E
r
ik Lindahl
New Twitter-base
d
quo
t
e
commit
|
commitdiff
|
tree
2020-10-19
Alan Gr
a
y
Halo exchang
e
unit te
s
t for p
r
e-e
x
isting CPU codepat
h
commit
|
commitdiff
|
tree
2020-10-16
Magnu
s
Lundb
o
rg
When
lo
a
ding AWH use
r
data do not c
o
nv
o
lve the bias
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
Mark Abrah
a
m
Fixes for clang
1
1
commit
|
commitdiff
|
tree
2020-10-15
Andrey Alekseenko
In
c
rea
s
e tole
r
ances for NBl
i
bT
e
s
t
.
SpcMe
t
han
o
l
F
orcesAreCorrec
.
.
.
commit
|
commitdiff
|
tree
2020-10-14
Mark Abraham
Fix bonded tes
t
s
commit
|
commitdiff
|
tree
2020-10-14
Andrey Alekseenko
Rev
e
rt "CUDA
n
ightly fail: Di
r
ty h
a
ck"
commit
|
commitdiff
|
tree
2020-10-13
Paul Bauer
Fi
x
missing
copyright and release notes
commit
|
commitdiff
|
tree
2020-10-13
J
o
e Jordan
Fix s
e
gfault in pull rea
d
i
ng
commit
|
commitdiff
|
tree
2020-10-09
And
r
ey Alekseenko
a
pi/
n
blib/te
s
t
s
/integrator
.
cpp: Minor ch
a
nge
s
suggested by
Paul Bauer
.
commit
|
commitdiff
|
tree
2020-10-09
Artem
Zhmurov
Coo
l
q
u
ote picking can
f
reeze w
h
en hardware ra
n
dom
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
C
h
ristia
n
B
l
a
u
Remove d
y
sfu
n
ctional
Q
MMM interface
p
t5
commit
|
commitdiff
|
tree
2020-10-09
Paul
B
auer
Re
m
ove
under the
h
ood edit
i
n
g of pdb files
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
F
ix dow
n
load location for regression
t
ests
commit
|
commitdiff
|
tree
2020-10-07
An
d
rey Alekseenko
mdlib/tests/leapfrog: Make
G
PU tes
t
s more platform
.
.
.
commit
|
commitdiff
|
tree
2020-10-07
Paul Baue
r
Fix SYCL co
m
pil
a
tion
commit
|
commitdiff
|
tree
2020-10-07
Paul
Bau
e
r
Mer
g
e branch 'ori
g
in/releas
e
-2020' into merge-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Paul Bauer
Prepare
for GROM
A
CS 2020
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
Eric Irrgang
Don't overrid
e
user p
r
ovid
e
d CMAKE_
O
SX_
D
EPLOYM
E
NT_TARGET
.
commit
|
commitdiff
|
tree
2020-10-05
Pasca
l
Merz
Fix
F
orceBuffer
s
compiler warning
commit
|
commitdiff
|
tree
2020-10-02
M
ark Abraham
C
l
ean
e
d
u
p CUDA co
m
p
i
lation
commit
|
commitdiff
|
tree
2020-10-02
P
aul Bau
e
r
Work-around for RDRAN
D
retu
r
ning -1 on Ryzen
commit
|
commitdiff
|
tree
2020-10-02
M
.
Eric Irrgang
Let gmxapi installation record
the
GROMACS library
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
Paul Bauer
Remove
a
n
o
ny
m
ous
namespac
e
in ARM SVE he
a
der
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraham
Update Google
T
est
to v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
Paul Bauer
F
ix
pos
t
m
e
rge acceptan
c
e pip
e
l
i
ne for release-2020
commit
|
commitdiff
|
tree
2020-10-01
Berk Hess
M
o
v
e
computeSlowForce
s
into step
W
ork
commit
|
commitdiff
|
tree
2020-09-30
Pa
u
l Bauer
Revert "Add
new G
R
OM
A
CS l
o
go a
n
d use it
in the manual
.
"
commit
|
commitdiff
|
tree
2020-09-30
Pascal Merz
Fix b
u
g res
e
tting mdatoms masses to lambda=0
s
tate
commit
|
commitdiff
|
tree
2020-09-30
Pasc
a
l Merz
Fix #3694
commit
|
commitdiff
|
tree
2020-09-30
Artem Zh
m
urov
Res
t
o
r
e
d
estructor
f
or
G
puTest and
g
mx_hw_info_t
commit
|
commitdiff
|
tree
2020-09-29
A
r
t
em Zhmurov
Don't use fah_f
s
ync
commit
|
commitdiff
|
tree
2020-09-29
Artem Z
h
murov
Remove tw
o
-
s
tage initia
l
izatio
n
i
n Dev
i
ceStream
commit
|
commitdiff
|
tree
2020-09-29
Alan G
r
ay
Red
e
v
e
lopment of GPU Fo
r
ce Reduc
t
ion/
B
uff
e
r O
p
s
commit
|
commitdiff
|
tree
2020-09-28
P
aul Bauer
Change download for re
g
r
e
ssiontest away from gerrit
commit
|
commitdiff
|
tree
2020-09-28
Giovanni B
u
s
s
i
Fixed inc
o
rrect enum
commit
|
commitdiff
|
tree
2020-09-28
Artem Zhmurov
add detection of CPX 5300 w/ 2FMAs
commit
|
commitdiff
|
tree
2020-09-25
P
aul Bauer
Fix ba
d
logic in reg
r
essiontest
b
r
a
nch selec
t
io
n
commit
|
commitdiff
|
tree
2020-09-24
Pau
l
Bauer
Allow
d
eploy
m
e
nt of n
i
ghtly webpa
g
e
to serve
r
commit
|
commitdiff
|
tree
2020-09-23
Alan G
r
ay
Add
r
egression
tests f
o
r gpucomm
p
aths
commit
|
commitdiff
|
tree
2020-09-22
Chr
i
stian Blau
Nelder-Mead downhill simplex o
p
tim
i
sat
i
on
commit
|
commitdiff
|
tree
2020-09-21
Pascal
M
erz
Checkpoin
t
da
t
a DD foll
o
wup
commit
|
commitdiff
|
tree
2020-09-21
Gilles Gouaill
a
r
de
t
s
imd/impl_non
e
: add missing macros
commit
|
commitdiff
|
tree
2020-09-21
Magnus Lundborg
AW
H
a
void con
s
t
r
u
ctors only dif
f
e
ring
i
n parameter
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Artem Zhmurov
D
o not run Pi
n
ne
d
MemoryCheckerTest wh
e
n ther
e
are no
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
A
n
drey Alekse
e
nko
Add NV
I
DIA GPU c
o
mpatibility chec
k
, fo
l
lowing issue
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
A
r
tem Zhmurov
Set active device when t
h
e devic
e
s
t
ream m
a
nag
e
r is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem Zhmurov
Allow
using old enviro
n
ment va
r
ia
b
les, but
p
rint
d
eprecation
.
.
.
commit
|
commitdiff
|
tree
2020-09-18
Berk Hess
Remove cu
t
off_s
c
h
eme from
t
_for
c
erec and
interaction_c
o
nst_t
commit
|
commitdiff
|
tree
2020-09-17
A
r
tem Zh
m
urov
Remove
t
he CPU hardwa
r
e context from
the gene
r
al list
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
M
a
rk Ab
r
aham
Activa
t
e
A
MD OpenCL build in release matrix
commit
|
commitdiff
|
tree
2020-09-16
Paul Ba
u
e
r
Bre
a
k off some tests from
mdrun tests
commit
|
commitdiff
|
tree
2020-09-16
C
h
ristian Bla
u
Extend user
do
c
s on affine t
r
ansfor
m
a
t
ion
s
for densi
t
ie
s
commit
|
commitdiff
|
tree
2020-09-16
Pasca
l
Merz
Implement m
o
dular checkpointing
commit
|
commitdiff
|
tree
2020-09-15
Artem Zh
m
urov
Use common
d
evice context
header
f
or OpenCL
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
Break
o
ff so
m
e
t
ests
f
rom mdrun tests
commit
|
commitdiff
|
tree
2020-09-15
M
.
Eric
Irrgang
Remove out
d
ated workaround
.
commit
|
commitdiff
|
tree
2020-09-15
Berk
H
ess
Only extend Ewald table whe
n
n
e
ces
s
ary
commit
|
commitdiff
|
tree
2020-09-15
Erik Lindahl
Enab
l
e GMX_GP
U
=SYCL compiles
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
Fix missing
i
nclud
e
for MS
V
C
b
uild
commit
|
commitdiff
|
tree
2020-09-15
Alan Gray
Pass devFlags in
t
o createSi
m
ulati
o
nWorkload replacing
.
.
.
commit
|
commitdiff
|
tree
next