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Normalize FindMPI hints.
2020-10-27
M
.
Eric
I
r
r
g
a
ng
Normalize Find
M
PI hi
n
t
s
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Ir
r
gang
Clar
i
f
y
behavior
of
LegacyMdru
n
Options
.
commit
|
commitdiff
|
tree
2020-10-26
Roland Schulz
Make ins
t
all-guide MP
I
consi
s
tent
commit
|
commitdiff
|
tree
2020-10-26
Artem Zhmurov
C
lear
c
onstrai
n
ts
RM
S
D
v
alues upon dom
a
ins
reset
commit
|
commitdiff
|
tree
2020-10-22
M
.
Eric Irrga
n
g
Use update
d
CI pipeline rules for Python
p
ackage tests
.
commit
|
commitdiff
|
tree
2020-10-22
Artem Zhmurov
Fix
f
ormatting of the
authors
l
ist
commit
|
commitdiff
|
tree
2020-10-21
S
z
i
lárd Páll
Add missing cycl
e
coun
t
in
g
for GPU
halo exchan
g
e calls
commit
|
commitdiff
|
tree
2020-10-20
M
.
E
ri
c
I
r
r
g
a
n
g
Updat
e
gmxap
i
versi
o
n details
.
commit
|
commitdiff
|
tree
2020-10-20
Paul Bau
e
r
Merge
br
a
n
c
h 'or
i
g
i
n
/
re
l
ea
s
e-
2
020' into merge-re
l
e
a
se
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
S
z
ilárd Páll
Al
l
ow
g
c
c
-9
on Power
9
commit
|
commitdiff
|
tree
2020-10-20
P
aul
B
auer
Update CI rules for release-2021
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
GROMACS 2021 first
b
e
t
a release
commit
|
commitdiff
|
tree
2020-10-20
Paul Ba
u
er
Revert "GROMACS 2021 first be
t
a
releas
e
"
commit
|
commitdiff
|
tree
2020-10-20
P
a
ul B
a
uer
GR
O
MACS 2021 first beta
re
l
e
a
se
commit
|
commitdiff
|
tree
2020-10-19
Paul Bauer
Add
release highlights
commit
|
commitdiff
|
tree
2020-10-19
Paul
Bauer
Rever
t
"Add m
u
pars
e
r and CMake ha
n
dl
i
ng"
commit
|
commitdiff
|
tree
2020-10-19
Erik Linda
h
l
N
e
w
Twitter-
b
ased
quot
e
commit
|
commitdiff
|
tree
2020-10-19
Alan Gray
H
a
lo
exchange unit
t
est
f
or
p
re
-
existin
g
CPU
c
odepath
commit
|
commitdiff
|
tree
2020-10-16
Magnus
L
undbor
g
When loadi
n
g AWH u
s
er dat
a
do
not convo
l
ve the bias
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
Mark
Abraham
Fixes for cla
n
g 1
1
commit
|
commitdiff
|
tree
2020-10-15
Andrey Al
e
ks
e
e
nk
o
Increase tolerances for NBlibTest
.
SpcM
e
thanolF
o
r
cesAreCo
r
rec
.
.
.
commit
|
commitdiff
|
tree
2020-10-14
Ma
r
k Abraham
Fix bonded t
e
sts
commit
|
commitdiff
|
tree
2020-10-14
Andr
e
y
Alekseen
k
o
Revert "CUDA nightly
f
ail: Dirty hack"
commit
|
commitdiff
|
tree
2020-10-13
Pa
u
l Bau
e
r
Fix missing copyright
and release notes
commit
|
commitdiff
|
tree
2020-10-13
J
o
e Jo
r
dan
Fix s
e
gfault
i
n pull readi
n
g
commit
|
commitdiff
|
tree
2020-10-09
Andrey
A
l
ekse
e
n
k
o
api/nblib/t
e
s
ts/integrator
.
cpp: M
i
nor cha
n
ges
commit
|
commitdiff
|
tree
2020-10-09
Ar
t
e
m
Zhmuro
v
Cool
q
uote picking can freeze
when hardware rand
o
m
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
Christia
n
Bla
u
Re
m
ove dysf
u
nctional QMMM interfac
e
pt5
commit
|
commitdiff
|
tree
2020-10-09
Pa
u
l Bauer
Remove
under t
h
e
h
ood editi
n
g of p
d
b
f
iles
commit
|
commitdiff
|
tree
2020-10-07
Paul B
a
uer
Fix download lo
c
atio
n
for regressiontest
s
commit
|
commitdiff
|
tree
2020-10-07
Andrey Alekseenk
o
md
l
i
b/tests/leapfrog: M
a
ke GP
U
tests more platform
.
.
.
commit
|
commitdiff
|
tree
2020-10-07
P
a
u
l
Bauer
Fix
S
YC
L
c
omp
i
lation
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into mer
g
e-
r
ele
a
se
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Paul Bauer
Prepar
e
f
or GROMACS 2020
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
Eric Irrgang
Don't override use
r
provided CM
A
KE_OSX_DEPLOYME
N
T_TARG
E
T
.
commit
|
commitdiff
|
tree
2020-10-05
Pascal Merz
Fix ForceBuffers compi
l
er
w
arning
commit
|
commitdiff
|
tree
2020-10-02
Mark Abra
h
am
Cleane
d
up CU
D
A c
o
mpilation
commit
|
commitdiff
|
tree
2020-10-02
P
a
ul
B
auer
Work-
a
r
o
und for RDRAND
r
e
turning -1 on R
y
zen
commit
|
commitdiff
|
tree
2020-10-02
M
.
Eric Irrgang
Let gmxap
i
ins
t
alla
t
ion record the
G
ROMACS library
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
Paul Bauer
Rem
o
ve ano
n
ymous namespace in AR
M
S
VE heade
r
commit
|
commitdiff
|
tree
2020-10-02
Mark Ab
r
aham
Upd
a
te GoogleTes
t
to v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
P
aul B
a
u
er
Fix p
o
st m
e
rge acce
p
tance pipe
l
ine
f
or release-2020
commit
|
commitdiff
|
tree
2020-10-01
Ber
k
Hess
Move computeSlowForces into stepWork
commit
|
commitdiff
|
tree
2020-09-30
P
a
ul Bauer
Rever
t
"Add
n
ew
G
ROMACS
logo and u
s
e it in the
m
a
nual
.
"
commit
|
commitdiff
|
tree
2020-09-30
Pasc
a
l
M
erz
F
i
x bug resetting
mda
t
om
s
mas
s
es to la
m
bda=0
state
commit
|
commitdiff
|
tree
2020-09-30
Pascal Merz
Fix
#
36
9
4
commit
|
commitdiff
|
tree
2020-09-30
Artem Zh
m
u
rov
Rest
o
re
d
estr
u
ctor
for GpuTest and gmx_hw_i
n
fo_t
commit
|
commitdiff
|
tree
2020-09-29
Artem Zhmuro
v
Don't use
f
ah_fs
y
n
c
commit
|
commitdiff
|
tree
2020-09-29
Arte
m
Zhmur
o
v
Remo
v
e two-stage
i
nitializat
i
o
n
in Devi
c
eStream
commit
|
commitdiff
|
tree
2020-09-29
Alan Gray
Redevelopment
o
f
GPU F
o
rce Reduction/Buffer Ops
commit
|
commitdiff
|
tree
2020-09-28
Paul Ba
u
er
C
han
g
e download for regressiontest away fr
o
m gerr
i
t
commit
|
commitdiff
|
tree
2020-09-28
Gio
v
ann
i
B
u
s
s
i
Fixed incorrect enum
commit
|
commitdiff
|
tree
2020-09-28
Artem Zhmurov
add de
t
e
c
tion
o
f CPX 5300 w/ 2FMAs
commit
|
commitdiff
|
tree
2020-09-25
Paul Bauer
Fix bad logi
c
in regressiontest branch
s
e
lec
t
i
on
commit
|
commitdiff
|
tree
2020-09-24
P
a
ul Bauer
All
o
w deployment of nig
h
tly webpage
to serve
r
commit
|
commitdiff
|
tree
2020-09-23
Alan Gray
Add regre
s
sion tests for gpucom
m
paths
commit
|
commitdiff
|
tree
2020-09-22
Chris
t
ian
Blau
N
e
l
der-Mead downhill simpl
e
x optimisation
commit
|
commitdiff
|
tree
2020-09-21
Pas
c
al Merz
Checkpoint
d
ata DD
f
o
ll
o
w
up
commit
|
commitdiff
|
tree
2020-09-21
G
illes
G
ouailla
r
det
simd/im
p
l_none:
a
d
d missing macros
commit
|
commitdiff
|
tree
2020-09-21
M
agnus Lundborg
AWH avoid
constructors only diffe
r
i
n
g in paramet
e
r
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Artem Zhmurov
D
o not run Pin
n
edMemoryChecke
r
Test
w
hen the
r
e are
n
o
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Andrey Ale
k
see
n
ko
Add
NVIDIA
G
P
U compatibility check, following issue
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Art
e
m Zh
m
urov
S
e
t active
d
evice
w
h
en th
e
devic
e
s
t
r
e
a
m
manager
is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem Zhmurov
Allow
using old environment variables, but pri
n
t depr
e
ca
t
i
on
.
.
.
commit
|
commitdiff
|
tree
2020-09-18
Berk Hess
Re
m
ove cutoff_sche
m
e from t_for
c
erec and interacti
o
n_const_
t
commit
|
commitdiff
|
tree
2020-09-17
A
rtem Zh
m
u
r
ov
Remove the CPU
h
a
r
d
ware
cont
e
xt from the
general list
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
Mark Abraham
Activate AMD OpenC
L
build i
n
relea
s
e matrix
commit
|
commitdiff
|
tree
2020-09-16
P
aul Bauer
Break off som
e
t
ests fro
m
mdrun tests
commit
|
commitdiff
|
tree
2020-09-16
Chr
i
stian Blau
Exten
d
user docs on affine transformations
for densities
commit
|
commitdiff
|
tree
2020-09-16
Pa
s
cal Mer
z
Implement modular checkpo
i
nting
commit
|
commitdiff
|
tree
2020-09-15
Arte
m
Zhmurov
Use common devi
c
e
context
h
eader for OpenCL
commit
|
commitdiff
|
tree
2020-09-15
P
aul Bauer
Break
off some t
e
s
t
s fr
o
m
m
d
r
un
tests
commit
|
commitdiff
|
tree
2020-09-15
M
.
Eric
Irrgang
Remove out
d
ated work
a
round
.
commit
|
commitdiff
|
tree
2020-09-15
Berk Hess
Only
extend Ewald table when neces
s
ary
commit
|
commitdiff
|
tree
2020-09-15
Erik Lindahl
Enable GMX
_
GPU=SYCL
c
o
mpiles
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
Fix missing include for MSVC bui
l
d
commit
|
commitdiff
|
tree
2020-09-15
Alan Gray
Pass devFlags into creat
e
Simulatio
n
Wo
r
kl
o
ad re
p
lacing
.
.
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
E
ric Irrgang
Refine the CMakeL
i
s
t
s
.
tx
t
for M
P
I gm
x
api tests
.
commit
|
commitdiff
|
tree
2020-09-13
B
e
rk
Hess
Deco
u
ple nsttcouple and nst
p
co
u
p
l
e from nst
l
ist
commit
|
commitdiff
|
tree
2020-09-11
Artem Z
h
mu
r
ov
Define
stubs for GPU data stru
c
tures in SYCL to make
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Roland
S
chulz
Fix
V
i
sual Studio build
commit
|
commitdiff
|
tree
2020-09-10
Roland
Schulz
Simpify Checkpoin
t
Data
commit
|
commitdiff
|
tree
2020-09-08
Alan
G
ray
Bug
f
ix in cal
l
to devi
c
eStreamManager
co
n
s
t
ructor
commit
|
commitdiff
|
tree
2020-09-08
Pasca
l
Merz
Make legacy en
e
rgy
e
le
m
ent
s
use Che
c
kpointData
commit
|
commitdiff
|
tree
2020-09-07
Artem Zhmurov
Access t
h
e device status directly, re
m
ov
e
the getter
commit
|
commitdiff
|
tree
2020-09-06
Pascal Me
r
z
Prepare legacy checkpoint for mo
d
u
l
ar simulat
o
r checkp
o
inting
commit
|
commitdiff
|
tree
2020-09-03
M
agnus L
u
ndborg
Print lambda
st
a
t
e to log fi
l
e if using
A
WH fo
r
FEP
.
commit
|
commitdiff
|
tree
2020-09-02
Berk Hess
Enable splitt
i
n
g
of listed interaction c
a
lculation
commit
|
commitdiff
|
tree
2020-09-02
G
i
lles Gou
a
illar
d
et
Fix impr
o
ved SIMD angl
e
s()
commit
|
commitdiff
|
tree
2020-08-31
Paul Bau
e
r
Merge branch 'release-2020' into master
commit
|
commitdiff
|
tree
2020-08-26
Mark Abraham
Per
m
it build with
CUDA 11
.
0
commit
|
commitdiff
|
tree
2020-08-26
Gilles Goua
i
llardet
fix check_assign_interactions_at
o
m
()
commit
|
commitdiff
|
tree
2020-08-20
E
r
ik Linda
h
l
Enable CI
tes
t
ing
o
f OpenAPI /
O
penCL
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Resto
r
e use of CUDA 11
.
0 in
C
I
commit
|
commitdiff
|
tree
2020-08-17
Paul
B
auer
F
i
x cl
a
ng-form
a
t
commit
|
commitdiff
|
tree
2020-08-17
M
ark Abr
a
h
am
Bu
i
ld fewer
unnecessary SIMD ke
r
nels in CI
commit
|
commitdiff
|
tree
2020-08-16
Pasc
a
l Merz
Modu
l
ar simulator:
D
on'
t
w
rap std::function
in uniqu
e
_ptr
commit
|
commitdiff
|
tree
2020-08-14
Arte
m
Zhmurov
Fix DeviceStreamM
a
nage
r
tests
commit
|
commitdiff
|
tree
2020-08-12
Jeff Hammond
implement AV
X
-512 secon
d
FMA detection
commit
|
commitdiff
|
tree
2020-08-07
Mark A
b
rah
a
m
Fix release buil
d
warning
commit
|
commitdiff
|
tree
next