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Update the message on whether update and constraints are offloaded
2020-03-02
Arte
m
Z
h
murov
Update the message on wh
e
t
h
er update an
d
constraint
s
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Paul
B
aue
r
Remove frozen
atom
s
f
r
om VCM groups
commit
|
commitdiff
|
tree
2020-02-27
P
ascal Merz
Loosen gmxapi st
o
psi
g
naler test
commit
|
commitdiff
|
tree
2020-02-27
Pascal
M
erz
Extract and
e
x
pose function to determine whe
t
her
m
olecules
.
.
.
commit
|
commitdiff
|
tree
2020-02-26
Szilárd Páll
Remove outdated
P
ME-GPU limita
t
ion i
n
u
s
e
r guide
commit
|
commitdiff
|
tree
2020-02-25
M
agnus Lundborg
Fix out
of sync c
h
eckpoint files in si
m
ulation
s
sharing
.
.
.
commit
|
commitdiff
|
tree
2020-02-24
Paul Bauer
Fix clang-6
i
mage template
commit
|
commitdiff
|
tree
2020-01-29
Paul Ba
u
er
Wo
r
karound
for Gi
t
lab archiv
e
size
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
Fi
x
bad link i
n
developer do
c
s
commit
|
commitdiff
|
tree
2020-01-17
Berk Hess
A
d
d
che
c
k fo
r
s
hells and GP
U
upda
t
e
commit
|
commitdiff
|
tree
2020-01-13
Paul Baue
r
Re
v
ert "Exclude build-system f
i
les fr
o
m
C
P
ack"
commit
|
commitdiff
|
tree
2020-01-13
Christoph Junghans
gmxManageMPI
.
c
m
ak
e
: conver
t
MPI FLAGS to lists
commit
|
commitdiff
|
tree
2020-01-03
M
.
E
r
ic Irrgang
Re
m
o
v
e transitional
links for
o
n
l
ine gmx
a
pi P
y
thon
.
.
.
commit
|
commitdiff
|
tree
2020-01-01
Paul Bau
e
r
GROM
A
CS
2
020 release
commit
|
commitdiff
|
tree
2020-01-01
Erik Lindahl
Add
link to
p
ape
r
explaini
n
g GROMOS twin-ra
n
ge i
s
sues
.
commit
|
commitdiff
|
tree
2019-12-31
Mark A
b
raham
A
void 386
O3 codegen
b
ug even m
o
re
commit
|
commitdiff
|
tree
2019-12-31
Art
e
m Zhmur
o
v
Inform
user w
h
y
f
or
c
ing GPU update is
not p
o
ssible
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Add descrip
t
io
n
o
f
GM
X
_FORC
E
_UPDATE_
D
EFAULT
_
GPU d
e
v
.
.
.
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Fi
x
gpuupdate ma
t
rix
commit
|
commitdiff
|
tree
2019-12-28
Artem Zhmurov
Change the behavior of
the GP
U
update
U
I
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraha
m
M
e
r
ge "Merge origin
/
release-20
1
9
i
n
to re
l
ease-202
0
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Paul
B
auer
Remove membed
from features
commit
|
commitdiff
|
tree
2019-12-20
Szilárd Páll
Enable buffer
ops when GMX_GPU_DD_
C
O
M
MS is set
commit
|
commitdiff
|
tree
2019-12-19
Paul Ba
u
er
Fix
r
egressio
n
tests
failing with
c
test
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
Ignore
buil
d
host f
o
r CI builds
commit
|
commitdiff
|
tree
2019-12-17
Mark
Abraham
Fix th
a
t t
e
sts inte
n
d
ed for multiple ran
k
s run that
w
ay
commit
|
commitdiff
|
tree
2019-12-16
Szi
l
árd
P
áll
F
ix
t
h
e
G
P
U bonded stream with 1 PP +
1
PME rank
commit
|
commitdiff
|
tree
2019-12-15
C
hristi
a
n Blau
Fi
x
densityfitting stalli
n
g and energies
commit
|
commitdiff
|
tree
2019-12-14
Mark Ab
r
aham
Simplify gmxap
i
RP
A
TH handling
commit
|
commitdiff
|
tree
2019-12-12
Artem
Z
hmur
o
v
Allow
u
sing
G
PU
u
pd
a
t
e
w
ith DD and
up
d
ate
g
roups
commit
|
commitdiff
|
tree
2019-12-11
Mark
A
bra
h
am
Document DOMA
I
NDECOMP(cr) corr
e
ctl
y
commit
|
commitdiff
|
tree
2019-12-04
Ma
r
k Abraham
A
d
ded OpenCL build to release matrix
commit
|
commitdiff
|
tree
2019-12-04
Mark Abraham
Removed unnecessary lin
k
_directories command for gtest
commit
|
commitdiff
|
tree
2019-11-29
Paul Bauer
Fix build error without
thread or
r
e
gular mpi
commit
|
commitdiff
|
tree
2019-11-29
Mark
Abr
a
h
a
m
Merge branch release-2019 into rel
e
ase-2020
commit
|
commitdiff
|
tree
2019-11-29
A
rtem Zhmuro
v
Rename some vari
a
bl
e
s in GPU Upd
a
te
commit
|
commitdiff
|
tree
2019-11-28
Paul B
a
uer
C
h
eck for using correct hwloc headers and runtime
commit
|
commitdiff
|
tree
2019-11-28
Artem Zhmurov
C
l
e
ar device for
c
e buf
f
er if
i
t was
r
ea
l
located
commit
|
commitdiff
|
tree
2019-11-27
Ar
t
em Zhmurov
Add method for coo
r
dinates
s
caling
into GPU upda
t
e
.
.
.
commit
|
commitdiff
|
tree
2019-11-27
M
.
Eric Irrgang
Add gmxapi_
e
xt
e
nsion tes
t
s to 'tests' target
.
commit
|
commitdiff
|
tree
2019-11-27
Alan Gray
Event-based
Dependency for GPU Force Halo Exchange
commit
|
commitdiff
|
tree
2019-11-26
Mark Abraham
Improve handling of t
a
sk-assi
g
nm
e
nt exce
p
t
ions
commit
|
commitdiff
|
tree
2019-11-25
Alan
G
ray
Fix r
a
c
e
condition in GPU X halo exchang
e
with GPU
.
.
.
commit
|
commitdiff
|
tree
2019-11-24
Christian Blau
InMemorySerializer with endianess swap
.
commit
|
commitdiff
|
tree
2019-11-21
Mark Abr
a
h
a
m
New cool quot
e
commit
|
commitdiff
|
tree
2019-11-20
Arte
m
Zhmurov
Add
D2H cop
i
e
s for th
e
checkpointing
commit
|
commitdiff
|
tree
2019-11-20
Artem Zhmurov
Move the
c
o
p
y of t
h
e velocities for the ou
t
put
closer
.
.
.
commit
|
commitdiff
|
tree
2019-11-20
Berk H
e
s
s
Quiet pdb2gmx a
n
d u
s
e
gmx
_
fatal
commit
|
commitdiff
|
tree
2019-11-20
M
.
Eric Irrgang
Remove stub content fro
m
gmxapi doc
s
.
commit
|
commitdiff
|
tree
2019-11-16
Mark
Abraham
Relaxed list
e
d
f
orce
s
t
est tolerance
s
commit
|
commitdiff
|
tree
2019-11-06
Berk H
e
ss
Depr
e
c
a
t
e
d sc-r-power=48
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Ad
d
build for c
l
an
g
-
f
o
r
mat
commit
|
commitdiff
|
tree
2019-11-04
Pa
u
l
Bau
e
r
Split up sour
c
e code fo
r
ma
t
ting scripts
commit
|
commitdiff
|
tree
2019-11-04
Teemu
Murtola
Up
d
at
e
clang-format config
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric Irrgang
Improve uniformity of OS X
CMake configuration
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
E
r
i
c
Irrgan
g
Restore
CM
a
ke conve
n
ience targe
t
s for sample_
r
es
t
raint
.
commit
|
commitdiff
|
tree
2019-10-31
Alan Gray
Re
m
ove d
e
ad code for nbnxm H2D co
o
r
d
ina
t
e c
o
p
y
e
vent
commit
|
commitdiff
|
tree
2019-10-31
A
lan Gray
B
u
g
fix for event passed to GPU comm features
commit
|
commitdiff
|
tree
2019-10-31
Pascal
Merz
Check for contradicting environment variables (modular
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Mark Abraham
T
ests fo
r
v
alid periodic a
c
tions
commit
|
commitdiff
|
tree
2019-10-29
M
.
E
r
ic Irrgang
Disa
b
le its t
e
st
s
when samp
l
e
_
r
est
r
a
i
n
t
is no
t
the
.
.
.
commit
|
commitdiff
|
tree
2019-10-29
M
.
Eric Irrgang
Decrease the maxim
u
m allowed Python ver
s
ion
f
or gmxapi
.
commit
|
commitdiff
|
tree
2019-10-29
Artem
Z
hmurov
D
isable GPU update when coordinates swapping is
e
nabled
commit
|
commitdiff
|
tree
2019-10-24
Berk Hess
Add bool
u
se
D
omainDecomposition in
m
drunner
commit
|
commitdiff
|
tree
2019-10-24
Ber
k
Hess
Add gmx_mto
p
_
i
n
teraction_count()
commit
|
commitdiff
|
tree
2019-10-23
ejjordan
M
ake t_nextn
b
an imp
l
ement
a
tion detail
commit
|
commitdiff
|
tree
2019-10-23
P
a
s
ca
l
Merz
C
o
r
r
ect
f
or
s
kewed box before domain dec
o
mpo
s
i
tion
.
.
.
commit
|
commitdiff
|
tree
2019-10-23
Al
a
n Gra
y
Enable GPU Peer Acc
e
ss in
GPU
U
tili
t
ie
s
commit
|
commitdiff
|
tree
2019-10-22
ej
j
ord
a
n
Remove un
u
sed functions from
g
m
x
prepro
c
ess
commit
|
commitdiff
|
tree
2019-10-22
Be
r
k Hes
s
Re
q
u
i
re
-ei for essential d
y
nami
c
s
commit
|
commitdiff
|
tree
2019-10-22
ejjor
d
an
Remo
v
e unused function gen
e
rate_excls a
n
d ma
k
e
clea
n
_excls
.
.
.
commit
|
commitdiff
|
tree
2019-10-15
Berk Hess
Const correctness for
g
enhydro
commit
|
commitdiff
|
tree
2019-10-15
Paul Bauer
F
i
x bug in
p
re
p
rocessi
n
g
commit
|
commitdiff
|
tree
2019-10-14
M
.
Er
i
c Irrgang
F
i
x log
i
c error
i
n gmxapi
.
v
ersio
n
.
api_is_at_least()
.
commit
|
commitdiff
|
tree
2019-10-13
Ma
r
k Abraham
Ensure environ
m
ent var
i
able use d
o
e
s
not give w
a
rning
s
commit
|
commitdiff
|
tree
2019-10-12
Berk Hess
Add cl
a
ss FixedCapacityV
e
c
t
or
commit
|
commitdiff
|
tree
2019-10-12
Artem
Z
hmurov
Centralize management of coordinates re
a
dy on GPU even
t
commit
|
commitdiff
|
tree
2019-10-08
Prash
a
nt
h
Kandur
i
Fu
s
e
d
t
w
o
i
f branches
with
t
he
s
ame cond
i
tional
commit
|
commitdiff
|
tree
2019-10-02
Ca
r
sten Ku
t
zne
r
Update the
www l
i
nk
to the Doxygen do
c
umentation i
n
.
.
.
commit
|
commitdiff
|
tree
2019-10-02
B
e
rk Hess
Fix harm
l
ess
O
penMP wri
t
e race
commit
|
commitdiff
|
tree
2019-10-02
Mark
A
bra
h
am
Im
p
rove PME te
s
ting
commit
|
commitdiff
|
tree
2019-10-01
Berk
H
e
s
s
Use gmx:
:
Range in dom
d
ec
commit
|
commitdiff
|
tree
2019-10-01
Art
e
m
Zhmurov
Stat
e
Propagator
D
ataGpu object to manage GPU forces
.
.
.
commit
|
commitdiff
|
tree
2019-10-01
Mar
k
Abrah
a
m
Fi
x
i
c
c
wa
r
nings
commit
|
commitdiff
|
tree
2019-10-01
Be
r
k Hess
Completely remove
charge groups
commit
|
commitdiff
|
tree
2019-10-01
Paul
B
auer
Fix chain ID handlin
g
in
m
ake_ndx
commit
|
commitdiff
|
tree
2019-10-01
Christoph
J
unghans
cmake:
a
dd missing header to leg
a
cy
ap
i
commit
|
commitdiff
|
tree
2019-10-01
Mark Abraham
Remo
v
ed d
e
pendency on commrec
of mdrun setup
commit
|
commitdiff
|
tree
2019-09-30
Carsten Kut
z
ner
Mov
e
ForceProviders cl
a
ss int
o
t
he gmx nam
e
sp
a
ce
commit
|
commitdiff
|
tree
2019-09-30
Ma
r
k Ab
r
aham
M
ake a builder for DD
commit
|
commitdiff
|
tree
2019-09-30
Berk Hes
s
Remove c
h
arge group code from
forcerec
commit
|
commitdiff
|
tree
2019-09-30
S
zilárd Páll
Make the wait on PME GPU res
u
lts con
d
itional
commit
|
commitdiff
|
tree
2019-09-27
M
a
rk Abraham
Impr
o
ve MiMiC test impleme
n
tation
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraha
m
Fix gro fil
e
output with index groups
commit
|
commitdiff
|
tree
2019-09-27
Ma
r
k Abraham
Fix gro
fil
e
output wi
t
h in
d
ex groups
commit
|
commitdiff
|
tree
2019-09-27
Ma
r
k Abraham
Remove lef
t
over supp
o
rt for pre
-
9
.
0 CU
D
A
commit
|
commitdiff
|
tree
2019-09-24
P
a
ul Bauer
Add test for noappend
commit
|
commitdiff
|
tree
2019-09-24
M
ark Abraham
Fix no-MPI CUDA
b
uild
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraham
Me
r
ge
"Me
r
g
e
branch re
l
e
a
s
e-2019 int
o
master"
commit
|
commitdiff
|
tree
2019-09-24
M
ark Abraha
m
Fix c
l
an
g
unused-func
t
ion
w
a
r
nings
commit
|
commitdiff
|
tree
next