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Unify CUDA and OpenCL lookup-table creation
2020-04-16
Art
e
m Zhmurov
Unify CUDA and OpenCL l
o
o
kup-table creat
i
on
commit
|
commitdiff
|
tree
2020-04-14
Pascal Merz
Mak
e
bonded interactio
n
checking m
o
r
e
robust (modular
.
.
.
commit
|
commitdiff
|
tree
2020-04-13
Mark Abraham
F
ix warni
n
g
s
for no-mpi
buil
d
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Removed unused variable in force table gen
e
ration
commit
|
commitdiff
|
tree
2020-04-11
Pa
u
l Bauer
Add Ima
g
e for G
C
C 7 and AMD OpenCL
commit
|
commitdiff
|
tree
2020-04-07
Mark Abr
a
ham
R
eplace EnumOp
t
ion with
E
numerationArra
y
O
p
t
i
on
commit
|
commitdiff
|
tree
2020-04-07
M
.
Er
i
c Ir
r
gang
Prepare Python environments for
G
itLab CI
p
ipeli
n
e
.
commit
|
commitdiff
|
tree
2020-04-07
Pascal Mer
z
Make global top
o
logy constant in energyOutput
.
printAnnealing
.
.
.
commit
|
commitdiff
|
tree
2020-04-06
B
erk Hess
Move force buffer
resi
z
ing
t
o
mdsetup
commit
|
commitdiff
|
tree
2020-04-06
Pascal
Merz
Make
bonded inte
r
ac
t
ion checking more robu
s
t (m
o
dular
.
.
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eri
c
Irrgang
Impr
o
ve gm
x
api P
y
th
o
n p
a
ckage
de
p
endency r
e
solution
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric Irrgang
Pr
u
ne change-management
.
rst and update
l
i
n
ks
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric
Irrgang
Prepare Python environments for Git
L
ab C
I
pipelin
e
.
commit
|
commitdiff
|
tree
2020-03-30
M
.
Er
i
c Irrgang
Require Pyt
h
o
n
3
.
6
.
commit
|
commitdiff
|
tree
2020-03-23
Artem Zhm
u
rov
I
ntroduce DeviceStreamManager
commit
|
commitdiff
|
tree
2020-03-21
Paul Ba
u
er
A
dd
Docum
e
nta
t
ion bui
l
d
to
s
cript
commit
|
commitdiff
|
tree
2020-03-19
Paul Bauer
Add script to generate CI Docker files
commit
|
commitdiff
|
tree
2020-03-19
Artem Zhm
u
rov
Pass Devi
c
e
Con
t
ext
in
s
tead of GPU runtime data when
.
.
.
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eri
c
Irrgang
Add
s
t
ub Variables documentation to GitLab CI doc
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eri
c
Irrgang
Define an arg
p
arse
p
arent
p
arse
r
for
con
t
ainer image
.
.
.
commit
|
commitdiff
|
tree
2020-03-14
M
ark Abra
h
am
Mo
v
e testing c
o
de
to t
e
s
t
dir
e
ctory
commit
|
commitdiff
|
tree
2020-03-12
Gille
s
Gouaillardet
grompp: fix the -ref <file> option
commit
|
commitdiff
|
tree
2020-03-10
Artem Zhmurov
Use
i
ni
t
(
.
.
) func
t
i
o
n to build DeviceCo
n
text
commit
|
commitdiff
|
tree
2020-03-07
Berk He
s
s
Make shake work without gr
a
ph
commit
|
commitdiff
|
tree
2020-03-04
Mark Abr
a
ham
Improve
T
PI
hand
l
ing
commit
|
commitdiff
|
tree
2020-03-02
Ber
k
Hess
Fi
x
cente
r
of mass
m
otion removal wit
h
froz
e
n a
t
om
s
commit
|
commitdiff
|
tree
2020-03-02
Artem Zhmur
o
v
Up
d
ate t
h
e message on whether update
a
nd
c
onstraints
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Paul B
a
uer
Remove frozen atoms from VCM g
r
oups
commit
|
commitdiff
|
tree
2020-02-27
P
as
c
al Merz
Loosen gmxa
p
i
sto
p
signaler
t
est
commit
|
commitdiff
|
tree
2020-02-27
Pascal Merz
Extract and expose functi
o
n to deter
m
ine whether molecules
.
.
.
commit
|
commitdiff
|
tree
2020-02-26
Szilá
r
d Páll
Remo
v
e
o
u
tdated PME
-
GPU limi
t
ation in user
guide
commit
|
commitdiff
|
tree
2020-02-25
Magnus Lundbo
r
g
Fix o
u
t
of s
y
nc
c
heck
p
oint files i
n
si
m
ul
a
tions shar
i
ng
.
.
.
commit
|
commitdiff
|
tree
2020-02-24
Pau
l
Bauer
Fix clang-6 image template
commit
|
commitdiff
|
tree
2020-02-20
Artem
Z
hmuro
v
Use CUDA float3
v
e
c
tor
type instead
o
f fvec in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Paul Bauer
Wor
k
around for Gi
t
lab archive siz
e
commit
|
commitdiff
|
tree
2020-01-29
Magn
u
s
Lundborg
More SIMD prep
a
ra
t
ions
i
n the F
E
c
a
lculations
commit
|
commitdiff
|
tree
2020-01-29
Paul Bauer
A
d
d
r
e
p
laceme
n
t for symbol tabl
e
commit
|
commitdiff
|
tree
2020-01-27
Ma
r
k Abraham
R
e
move element-size
membe
r
fields
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraham
Make
NbnxnGpu class with constructor
commit
|
commitdiff
|
tree
2020-01-24
Szilárd Páll
Add target for offline
PME OpenCL
c
ompilation
commit
|
commitdiff
|
tree
2020-01-24
Ma
g
nus Lundborg
Rem
o
ved SC RPo
w
e
r
48 from
FEP kernel
commit
|
commitdiff
|
tree
2020-01-17
M
a
r
k
Abraha
m
R
e
gularize nbnxm mod
u
le doxygen
commit
|
commitdiff
|
tree
2020-01-17
Pau
l
Bau
e
r
Fi
x
bad link
in d
e
vel
o
per docs
commit
|
commitdiff
|
tree
2020-01-17
Berk Hess
A
d
d
check for sh
e
lls and GPU update
commit
|
commitdiff
|
tree
2020-01-13
Paul
B
aue
r
Reve
r
t
"Exclu
d
e
b
uild
-
system files from CPa
c
k"
commit
|
commitdiff
|
tree
2020-01-13
Chr
i
s
t
oph Junghans
gmxManage
M
P
I
.
cmake: con
v
ert MP
I
F
L
AGS to lists
commit
|
commitdiff
|
tree
2020-01-09
Mark Abr
a
h
a
m
Clean up
ewald mo
d
ul
e
internals
commit
|
commitdiff
|
tree
2020-01-09
Mark Abraham
Split lines with
m
any copyright years
commit
|
commitdiff
|
tree
2020-01-03
M
.
Eri
c
I
rrgang
Re
m
ove transiti
o
n
al links
for online gmxapi Pytho
n
.
.
.
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
GR
O
MACS
2
020
rel
e
ase
commit
|
commitdiff
|
tree
2020-01-01
Erik Lindahl
Ad
d
li
n
k to
pa
p
e
r
e
xplaining GRO
M
O
S
twin-range issu
e
s
.
commit
|
commitdiff
|
tree
2019-12-31
Mark Abraham
A
v
oid 386 O3
codegen bug even more
commit
|
commitdiff
|
tree
2019-12-31
A
r
tem Zhmu
r
ov
Inform user why
forcing GPU update is not possible
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Add descript
i
on of GMX_FORCE_
U
P
DA
T
E_DEFAULT_GP
U
dev
.
.
.
commit
|
commitdiff
|
tree
2019-12-31
Artem Zh
m
urov
Fix gpu
u
pdate matr
i
x
commit
|
commitdiff
|
tree
2019-12-28
Ar
t
em Zhmur
o
v
Change the b
e
havior of the
G
PU
u
pdate UI
commit
|
commitdiff
|
tree
2019-12-28
Ma
r
k
Abraha
m
M
e
rge "Merge ori
g
in/
r
elease-2019 into r
e
l
e
a
s
e-202
0
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Pa
u
l Bauer
Remove
membe
d
from fe
a
tures
commit
|
commitdiff
|
tree
2019-12-28
Mark Abra
h
am
Remo
v
e support for ARMv7
commit
|
commitdiff
|
tree
2019-12-28
Mark Ab
r
a
h
am
Stop
t
esting ARMv7
commit
|
commitdiff
|
tree
2019-12-20
Szilárd Páll
Enable buffer ops when GMX_GPU_
D
D_COMMS is set
commit
|
commitdiff
|
tree
2019-12-19
Paul Bauer
Fix reg
r
e
s
si
o
ntests
fai
l
in
g
with
c
test
commit
|
commitdiff
|
tree
2019-12-18
Paul Baue
r
Ignore build host for CI builds
commit
|
commitdiff
|
tree
2019-12-17
Mark
A
braham
Fi
x
that tests
i
n
tended for multi
p
le ra
n
ks run tha
t
way
commit
|
commitdiff
|
tree
2019-12-16
Szil
á
rd Páll
Fix the GPU bonded s
t
r
e
am
w
ith 1
P
P
+
1 PME rank
commit
|
commitdiff
|
tree
2019-12-16
Berk Hess
Use ListOfLists i
n
gmx_mtop_t and
gmx_local
t
o
p
_t
commit
|
commitdiff
|
tree
2019-12-15
Ch
r
i
stia
n
Blau
Fix densityfitting stall
i
ng and
energies
commit
|
commitdiff
|
tree
2019-12-14
Mark
A
b
raham
Simplify
gmxapi RPATH h
a
ndlin
g
commit
|
commitdiff
|
tree
2019-12-12
Mark Abraham
Merge "Merge bra
n
ch 'origin/release-2
0
20'
i
nto master
"
commit
|
commitdiff
|
tree
2019-12-12
A
rtem Zhmurov
Allow using
G
PU upd
a
t
e with DD a
n
d upda
t
e groups
commit
|
commitdiff
|
tree
2019-12-11
Mark Abrah
a
m
D
o
cu
m
ent DO
M
AIND
E
COMP(cr) corre
c
tly
commit
|
commitdiff
|
tree
2019-12-11
Pau
l
Bauer
T
e
st parallel mpi only with
openm
p
commit
|
commitdiff
|
tree
2019-12-04
Mar
k
Abrah
a
m
Added Ope
n
CL build to release matrix
commit
|
commitdiff
|
tree
2019-12-04
M
a
rk Abraham
Removed unnecessary li
n
k_di
r
ectories command f
o
r gtest
commit
|
commitdiff
|
tree
2019-11-29
Paul B
a
uer
Fix buil
d
e
rror without thread or
r
e
g
ular mpi
commit
|
commitdiff
|
tree
2019-11-29
Mark Abrah
a
m
Merge branch
release
-
2019 i
n
to re
l
ease-2020
commit
|
commitdiff
|
tree
2019-11-29
Artem Zhmurov
Rename some variables in GPU Update
commit
|
commitdiff
|
tree
2019-11-28
Paul Bauer
Check for using correct hwloc head
e
rs
and runtime
commit
|
commitdiff
|
tree
2019-11-28
Artem
Zhmurov
Clear de
v
ice force buffer if
it w
a
s real
l
oca
t
ed
commit
|
commitdiff
|
tree
2019-11-27
Artem Zhmurov
Add method for co
o
rdinat
e
s scaling int
o
GPU u
p
date
.
.
.
commit
|
commitdiff
|
tree
2019-11-27
M
.
Eric
Irrgang
Add
g
mxapi_ex
t
ension tests to 'tests'
t
arge
t
.
commit
|
commitdiff
|
tree
2019-11-27
Alan Gr
a
y
Event-based Dependency for GPU For
c
e H
a
lo Exchan
g
e
commit
|
commitdiff
|
tree
2019-11-26
M
a
rk
A
braham
Im
p
r
o
ve hand
l
ing of task-assignment exce
p
tions
commit
|
commitdiff
|
tree
2019-11-25
Ala
n
Gray
Fix race condition in
G
P
U X halo exchange with GPU
.
.
.
commit
|
commitdiff
|
tree
2019-11-24
Chri
s
tian Blau
InMemo
r
ySerializer with endianess swap
.
commit
|
commitdiff
|
tree
2019-11-21
Ma
r
k Abra
h
am
M
e
rge branch release-2020
commit
|
commitdiff
|
tree
2019-11-21
Mark Abrah
a
m
N
ew cool quo
t
e
commit
|
commitdiff
|
tree
2019-11-20
Artem Zh
m
u
r
ov
Add D2H copies for the checkpointing
commit
|
commitdiff
|
tree
2019-11-20
Artem Zhmur
o
v
M
ove the copy of the v
e
locities for the output closer
.
.
.
commit
|
commitdiff
|
tree
2019-11-20
Berk Hess
Qu
i
e
t
p
d
b2
g
mx and use g
m
x_fatal
commit
|
commitdiff
|
tree
2019-11-20
M
.
E
r
ic Irrgang
R
emove stub content f
r
om gm
x
api doc
s
.
commit
|
commitdiff
|
tree
2019-11-16
M
ark Abraham
Relaxed listed forces test t
o
lerances
commit
|
commitdiff
|
tree
2019-11-06
Berk Hess
Deprecate
d
sc-r-power
=
48
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Ad
d
build for clang-format
commit
|
commitdiff
|
tree
2019-11-04
P
a
ul
Bauer
Spl
i
t up s
o
urce co
d
e
formatting scripts
commit
|
commitdiff
|
tree
2019-11-04
Teem
u
Murt
o
la
Update clang-f
o
rmat
c
o
n
f
ig
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric Irr
g
ang
I
mprove uniformi
t
y
of OS
X CMake c
o
nfiguration
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric
I
rrg
a
ng
Restore CMake c
o
nvenience targets for s
a
mple
_
restrain
t
.
commit
|
commitdiff
|
tree
2019-10-31
Alan Gray
R
emove dead c
o
de
for
n
bnxm H2D coordinate co
p
y
e
v
e
nt
commit
|
commitdiff
|
tree
2019-10-31
Alan Gray
Bug fix for event
p
assed to GPU comm feature
s
commit
|
commitdiff
|
tree
next