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Use init(..) function to build DeviceContext
2020-03-10
Artem
Z
hmuro
v
Use in
i
t(
.
.
) function to bui
l
d D
e
vice
C
o
ntex
t
commit
|
commitdiff
|
tree
2020-03-07
Berk He
s
s
Make shake wo
r
k
wit
h
out gr
a
ph
commit
|
commitdiff
|
tree
2020-03-04
Mark Abraham
I
mprove TPI han
d
l
ing
commit
|
commitdiff
|
tree
2020-03-02
Berk Hess
Fix center
o
f
m
ass motion removal with frozen atom
s
commit
|
commitdiff
|
tree
2020-03-02
Ar
t
em Zhmur
o
v
Update th
e
message on whether up
d
ate and constrain
t
s
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
R
e
m
ove frozen ato
m
s from
VCM groups
commit
|
commitdiff
|
tree
2020-02-27
Pascal Merz
Lo
o
se
n
gmxapi stopsignal
e
r tes
t
commit
|
commitdiff
|
tree
2020-02-27
Pa
s
ca
l
Me
r
z
Extract and expose
f
u
n
c
t
ion to
d
etermine w
h
ether
m
ole
c
ules
.
.
.
commit
|
commitdiff
|
tree
2020-02-26
Szilá
r
d
Páll
Remov
e
out
d
ated PME-GPU
l
i
m
ita
t
ion in user guide
commit
|
commitdiff
|
tree
2020-02-25
Magnus
L
undbo
r
g
F
i
x out of sync
checkpoint files in
s
i
m
ulations
s
haring
.
.
.
commit
|
commitdiff
|
tree
2020-02-24
Paul
Ba
u
er
Fix clang-6 i
m
a
ge template
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmu
r
ov
Use CUDA float
3
vector type instead of fvec
i
n
GPU
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Paul Baue
r
Workaround
f
or Gitlab arch
i
ve
size
commit
|
commitdiff
|
tree
2020-01-29
Ma
g
nus Lundborg
More SIMD pr
e
parations in the
FE calculations
commit
|
commitdiff
|
tree
2020-01-29
Pau
l
Bauer
Add rep
l
acemen
t
for symbol
t
abl
e
commit
|
commitdiff
|
tree
2020-01-27
M
a
rk Abraham
R
e
move element-size m
e
mber
f
ields
commit
|
commitdiff
|
tree
2020-01-27
Mark A
b
raha
m
Ma
k
e Nbnxn
G
pu class
w
i
t
h constru
c
tor
commit
|
commitdiff
|
tree
2020-01-24
Szilárd Páll
Add
t
a
rget for
offli
n
e PM
E
OpenCL compil
a
tion
commit
|
commitdiff
|
tree
2020-01-24
Magnus
Lundbo
r
g
R
em
o
ved SC RPower 48 from FEP kernel
commit
|
commitdiff
|
tree
2020-01-17
Mark A
b
raham
Re
g
ularize nbnxm module d
o
xygen
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
Fix
bad l
i
nk in de
v
eloper docs
commit
|
commitdiff
|
tree
2020-01-17
Berk Hess
A
d
d che
c
k
for sh
e
lls and
G
PU update
commit
|
commitdiff
|
tree
2020-01-13
Paul
B
auer
R
evert
"Exc
l
ude build-system file
s
fro
m
CPa
c
k"
commit
|
commitdiff
|
tree
2020-01-13
Christoph
J
un
g
hans
gmxManageMPI
.
cma
k
e: conv
e
r
t MPI
F
LAGS to l
i
s
t
s
commit
|
commitdiff
|
tree
2020-01-09
Mark
Abraham
Clean
u
p ewald module inte
r
nals
commit
|
commitdiff
|
tree
2020-01-09
Ma
r
k
Abraham
Split li
n
es with
m
a
n
y copy
r
i
g
ht years
commit
|
commitdiff
|
tree
2020-01-03
M
.
Eric I
r
rgang
Remo
v
e transitional
link
s
f
o
r
o
nline gm
x
api Pyt
h
o
n
.
.
.
commit
|
commitdiff
|
tree
2020-01-01
P
a
u
l
Bauer
GROMAC
S
2
020 release
commit
|
commitdiff
|
tree
2020-01-01
Erik Lind
a
hl
Add link to pape
r
explaini
n
g GROMOS tw
i
n-range issues
.
commit
|
commitdiff
|
tree
2019-12-31
Mark Abraham
Avoid 386 O3
c
o
degen bug
e
ven mor
e
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmu
r
ov
Inform user why f
o
rcing
G
PU up
d
ate is not p
o
ssibl
e
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Add de
s
c
rip
t
ion of GMX_FOR
C
E_UPDATE_DEFAULT_GPU dev
.
.
.
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Fix gp
u
upda
t
e matrix
commit
|
commitdiff
|
tree
2019-12-28
Artem Zhmurov
Chan
g
e the behavior
of the
G
PU update U
I
commit
|
commitdiff
|
tree
2019-12-28
Mark A
b
raham
Merge "Merge origin
/
re
l
ease-20
1
9 into rele
a
se
-
2020
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Remove membed from f
e
atures
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
R
emove s
u
pp
o
r
t
for ARMv7
commit
|
commitdiff
|
tree
2019-12-28
Mark
A
braham
S
t
op testing AR
M
v7
commit
|
commitdiff
|
tree
2019-12-20
Szilárd P
á
ll
Enable buffer ops when G
M
X_
G
P
U
_DD_CO
M
MS
i
s
set
commit
|
commitdiff
|
tree
2019-12-19
Paul Bauer
F
i
x regres
s
iontests fail
i
n
g with c
t
est
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
I
g
nore build h
o
st for
C
I builds
commit
|
commitdiff
|
tree
2019-12-17
Mark
A
b
raham
Fix that tests
i
ntend
e
d
f
or mu
l
tiple ranks ru
n
t
h
at w
a
y
commit
|
commitdiff
|
tree
2019-12-16
Szilárd Páll
Fi
x
the GPU bonded str
e
am with
1 PP + 1 PME r
a
nk
commit
|
commitdiff
|
tree
2019-12-16
Be
r
k Hess
Use ListOf
L
ists in gmx_mtop_t
a
n
d
g
mx_
l
o
caltop_t
commit
|
commitdiff
|
tree
2019-12-15
Chri
s
tian Blau
Fix densityfitt
i
ng stalling and energies
commit
|
commitdiff
|
tree
2019-12-14
Mark Abraham
Simplify gmxapi RPATH ha
n
dling
commit
|
commitdiff
|
tree
2019-12-12
Mark Abra
h
am
Merge "Me
r
g
e
branch
'
origin/
r
eleas
e
-2020
'
into master"
commit
|
commitdiff
|
tree
2019-12-12
A
r
tem
Zhmurov
Allow
using GPU up
d
a
t
e
with DD and update gr
o
ups
commit
|
commitdiff
|
tree
2019-12-11
Ma
r
k Abraham
D
o
cument
D
OMAINDECOMP(cr) correctly
commit
|
commitdiff
|
tree
2019-12-11
Paul Baue
r
Test parallel mpi only with openmp
commit
|
commitdiff
|
tree
2019-12-04
Mar
k
Abraham
Added OpenCL build to release matrix
commit
|
commitdiff
|
tree
2019-12-04
Ma
r
k Abraha
m
Removed
un
n
ec
e
ssary link_directories c
o
mmand for gtes
t
commit
|
commitdiff
|
tree
2019-11-29
Paul Ba
u
er
Fix b
u
ild
e
r
r
or without thread or regular
mpi
commit
|
commitdiff
|
tree
2019-11-29
Mark Abraham
M
e
r
g
e br
a
nch release-2019
into
r
elea
s
e-2020
commit
|
commitdiff
|
tree
2019-11-29
Ar
t
em Zhmu
r
o
v
Rename some variables in G
P
U Upda
t
e
commit
|
commitdiff
|
tree
2019-11-28
P
aul Bauer
Check
f
o
r using cor
r
ect hwloc headers and runt
i
me
commit
|
commitdiff
|
tree
2019-11-28
Arte
m
Zhmurov
Clear d
e
vice
f
orce bu
f
fer
if it was realloca
t
e
d
commit
|
commitdiff
|
tree
2019-11-27
Artem Zhmurov
A
dd meth
o
d
for
coordi
n
ates s
c
a
ling into
G
PU update
.
.
.
commit
|
commitdiff
|
tree
2019-11-27
M
.
Eric Irrgang
Add gmxapi_extension tests to 'tests'
t
arget
.
commit
|
commitdiff
|
tree
2019-11-27
Alan Gray
Event-
b
ased
Dependency for GPU Force Halo Exchange
commit
|
commitdiff
|
tree
2019-11-26
Mark Abraham
Impro
v
e handling of
t
ask-assignme
n
t exceptions
commit
|
commitdiff
|
tree
2019-11-25
A
lan G
r
ay
F
i
x race condition
i
n
GPU X halo exc
h
ange wi
t
h GPU
.
.
.
commit
|
commitdiff
|
tree
2019-11-24
Christian Blau
I
nMemorySerialize
r
with end
i
ane
s
s
swap
.
commit
|
commitdiff
|
tree
2019-11-21
Ma
r
k A
b
raham
Merge
branch rel
e
ase-2020
commit
|
commitdiff
|
tree
2019-11-21
M
a
r
k Abraham
N
e
w
co
o
l quote
commit
|
commitdiff
|
tree
2019-11-20
Artem Zhm
u
rov
Add D2H
copies for
t
he checkpo
i
nting
commit
|
commitdiff
|
tree
2019-11-20
Artem Zhmurov
M
ove the copy o
f
t
h
e velocit
i
e
s
for the output closer
.
.
.
commit
|
commitdiff
|
tree
2019-11-20
B
erk H
e
ss
Quiet pdb2gmx
and
u
se gmx_fatal
commit
|
commitdiff
|
tree
2019-11-20
M
.
Eric Irrgang
R
e
mo
v
e stub conte
n
t
f
rom gm
x
ap
i
docs
.
commit
|
commitdiff
|
tree
2019-11-16
Mark
A
b
ra
h
am
Re
l
axed listed forces
t
est
to
l
erances
commit
|
commitdiff
|
tree
2019-11-06
Berk Hess
De
p
recated sc-r-power=48
commit
|
commitdiff
|
tree
2019-11-04
Pa
u
l Bauer
A
d
d
build for clang-format
commit
|
commitdiff
|
tree
2019-11-04
P
a
ul Bauer
S
p
l
it
up sourc
e
code for
m
atting
scripts
commit
|
commitdiff
|
tree
2019-11-04
Teemu Murtol
a
U
pdate
c
lang-
f
ormat config
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric
I
rrgang
I
mprove
unifor
m
i
t
y
o
f
O
S
X
CMake confi
g
uration
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric
Irrgang
R
e
store CMake convenience
ta
r
g
e
ts for sample
_
restr
a
int
.
commit
|
commitdiff
|
tree
2019-10-31
Alan Gra
y
Remove dead code
f
o
r
nbnxm H2D
coordi
n
ate copy
e
vent
commit
|
commitdiff
|
tree
2019-10-31
Alan
G
ray
Bug fix for
e
vent passed
t
o GPU
c
omm features
commit
|
commitdiff
|
tree
2019-10-31
Pascal Merz
Check for
c
ontra
d
icting environment variables
(modular
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Mark Ab
r
aham
Test
s
for valid p
e
riodic actions
commit
|
commitdiff
|
tree
2019-10-29
M
.
Eric I
r
rga
n
g
Disable its tests w
h
en sampl
e
_restrai
n
t is not
t
he
.
.
.
commit
|
commitdiff
|
tree
2019-10-29
M
.
Eric Irrgang
Dec
r
eas
e
th
e
maximum allowed Pyth
o
n version for gm
x
ap
i
.
commit
|
commitdiff
|
tree
2019-10-29
Artem Zhmurov
Disable GP
U
updat
e
when co
o
rdinates swapping is enab
l
ed
commit
|
commitdiff
|
tree
2019-10-24
B
erk Hess
Add bool u
s
eDomainDec
o
m
p
osition
in mdrunner
commit
|
commitdiff
|
tree
2019-10-24
Berk Hess
Add gmx_
m
to
p
_
i
nteraction_
c
o
unt()
commit
|
commitdiff
|
tree
2019-10-23
ejj
o
r
dan
Make t_nextnb a
n
imple
m
entation
d
et
a
i
l
commit
|
commitdiff
|
tree
2019-10-23
Pasc
a
l
M
erz
Corr
e
ct
f
or skewed box before domain decomposit
i
on
.
.
.
commit
|
commitdiff
|
tree
2019-10-23
A
lan Gray
Enable
GPU Peer Access in
G
PU Utilitie
s
commit
|
commitdiff
|
tree
2019-10-22
ejjordan
Remo
v
e unused f
u
nctions from gmxprepr
o
cess
commit
|
commitdiff
|
tree
2019-10-22
B
e
rk Hess
Require
-e
i
f
o
r es
s
entia
l
dynamics
commit
|
commitdiff
|
tree
2019-10-22
ejjordan
R
e
mo
v
e unused functi
o
n generate_ex
c
ls and
make cle
a
n_e
x
cls
.
.
.
commit
|
commitdiff
|
tree
2019-10-15
B
erk Hess
C
onst
c
orrectn
e
ss for genhyd
r
o
commit
|
commitdiff
|
tree
2019-10-15
Paul Bauer
Fix bug
i
n
p
r
eprocessing
commit
|
commitdiff
|
tree
2019-10-14
M
.
Eric Irrgang
F
i
x
log
i
c error in gm
x
a
p
i
.
v
e
rsion
.
api_is_a
t
_least()
.
commit
|
commitdiff
|
tree
2019-10-13
Mark Abraham
Ensure enviro
n
men
t
varia
b
l
e use
does not give warn
i
ngs
commit
|
commitdiff
|
tree
2019-10-12
Berk Hess
Add
class F
i
xedCapacityVector
commit
|
commitdiff
|
tree
2019-10-12
A
r
t
e
m Zhmu
r
ov
Centralize managemen
t
of coor
d
i
nates
ready on GPU even
t
commit
|
commitdiff
|
tree
2019-10-08
P
r
ashanth Kandur
i
Fused two
if br
a
n
ches with
t
he sa
m
e con
d
itiona
l
commit
|
commitdiff
|
tree
2019-10-02
Carsten Kutzner
Up
d
a
te the www link t
o
the Doxygen documen
t
ation in
.
.
.
commit
|
commitdiff
|
tree
2019-10-02
Berk Hess
Fi
x
h
a
rmless OpenMP wr
i
te race
commit
|
commitdiff
|
tree
next