repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Add missing include into the tests comparison helper
2020-10-01
Artem Zhmu
r
ov
Ad
d
missing
include
in
t
o the t
e
sts compa
r
is
o
n helper
commit
|
commitdiff
|
tree
2020-10-01
An
d
rey Alekseenko
Device man
a
gement: Add
SYCL DeviceBuff
e
r
commit
|
commitdiff
|
tree
2020-09-30
Berk Hess
Move
c
ompute
S
low
F
or
c
es
i
nt
o
st
e
pW
o
rk
commit
|
commitdiff
|
tree
2020-09-30
Mark Abraham
Fix w
a
rning
s
issued by cl
a
ng with n
v
cc
commit
|
commitdiff
|
tree
2020-09-30
Pa
s
cal Merz
Fix #3
6
55
commit
|
commitdiff
|
tree
2020-09-29
Paul Bauer
Fix
dox
y
gen warnings
commit
|
commitdiff
|
tree
2020-09-29
ejjo
r
dan
Fail gracefull
y
when n
b
l
i
b ca
n
not b
e
built
commit
|
commitdiff
|
tree
2020-09-29
J
o
e Jordan
Add nblib backend: Part 2 of 2
commit
|
commitdiff
|
tree
2020-09-29
Paul Bauer
Add p
o
s
t
su
b
mi
t
rules to
CI
commit
|
commitdiff
|
tree
2020-09-28
Alan Gray
Remove single-dime
n
sion limitat
i
on from GPU halo exchan
g
e
commit
|
commitdiff
|
tree
2020-09-28
Andrey Alekseenko
F
ix
error in ensureRefer
e
nceCount
commit
|
commitdiff
|
tree
2020-09-27
Pascal Me
r
z
Compare trajectories
to reference
d
at
a
commit
|
commitdiff
|
tree
2020-09-23
Mark Abr
a
ham
Re
p
ort na
m
e of
missi
n
g OpenCL kernels
commit
|
commitdiff
|
tree
2020-09-21
Mark Abraham
Wrong l
o
g
ic was us
e
d
commit
|
commitdiff
|
tree
2020-09-21
Paul Ba
u
e
r
Add
Op
e
nSSH
t
o
docs
build ima
g
es
commit
|
commitdiff
|
tree
2020-09-16
Be
r
k
Hess
Rem
o
v
e
un
n
ecessary con
d
ition in DD fo
r
c
e buffe
r
resizin
g
commit
|
commitdiff
|
tree
2020-09-15
Paul
B
au
e
r
Fix missing insta
l
led fi
l
es for OpenCL
P
M
E
commit
|
commitdiff
|
tree
2020-09-15
E
rik Lin
d
ahl
F
i
x minor warnin
g
s noticed by Intel compilers
commit
|
commitdiff
|
tree
2020-09-15
Artem
Z
hmur
o
v
Fix VSit
e
out of ran
g
e error mes
s
a
g
e
commit
|
commitdiff
|
tree
2020-09-11
P
aul B
a
ue
r
Remo
v
e
leftover da
t
a
a
f
ter refactor
i
ng
commit
|
commitdiff
|
tree
2020-09-11
Paul
B
a
uer
F
i
x
d
oxyg
e
n f
o
r unused parameters
.
commit
|
commitdiff
|
tree
2020-09-10
Paul
Bau
e
r
M
i
nor fix
t
o
t
h
e
printout
f
or regtest
b
uilds
commit
|
commitdiff
|
tree
2020-09-10
Ar
t
e
m Zhmurov
Use devi
c
e
inf
o
rmation object i
n
stead of id when performing
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
J
o
e Jordan
Repla
c
e
G
MX_ASSERT
w
ith assert in vectypes
.
h
commit
|
commitdiff
|
tree
2020-09-09
Artem Zhmurov
Resto
r
e G
M
X_FORCE_UPDATE_DEF
A
ULT_GPU
environment
va
r
i
ble
.
.
.
commit
|
commitdiff
|
tree
2020-09-08
Andr
e
y Alek
s
eenko
Fix clang
-
tidy warning
commit
|
commitdiff
|
tree
2020-09-08
Andrey Aleksee
n
ko
Fix
"GPU detection deactivat
e
d" messag
e
w
h
en it
i
n
.
.
.
commit
|
commitdiff
|
tree
2020-09-07
Chr
i
stian Blau
F
i
x
clang-format fail
u
re in coordinatetransformation
.
h
commit
|
commitdiff
|
tree
2020-09-07
Artem Zhmurov
F
ix clang
-
format
commit
|
commitdiff
|
tree
2020-09-02
Be
r
k
Hess
M
ove
l
isted and wall forces out
of
do_force_lowlevel()
commit
|
commitdiff
|
tree
2020-08-27
M
.
Er
i
c I
r
rgang
Use a h
e
ap object for inputrec
in gm
x
::Mdrunner::md
r
unner()
.
commit
|
commitdiff
|
tree
2020-08-20
A
l
a
n Gray
Fix bug
in Lincs GPU setup
commit
|
commitdiff
|
tree
2020-08-17
M
a
r
k
Abra
h
am
Fix i
s
HostMemo
r
y
P
inned for
c
hanges in CUDA
11
.
0
commit
|
commitdiff
|
tree
2020-08-07
Alan
G
ray
Revert "M
o
d
e
rnize STL
u
s
a
g
e
"
for fixedCapac
i
tyV
e
ctor
commit
|
commitdiff
|
tree
2020-07-30
M
.
Eric Irrgang
R
e
m
o
ve disabled test for s
u
pe
r
sed
e
d feature
.
commit
|
commitdiff
|
tree
2020-07-27
Artem Z
h
mu
r
ov
Fix cl
a
ng-tidy
w
ar
n
ing
commit
|
commitdiff
|
tree
2020-07-24
Simon Christ
A
sser
t
ion string an
d
typo f
i
x
commit
|
commitdiff
|
tree
2020-07-07
Christian Blau
Mo
v
e f
i
n
alising r
o
u
tine
i
nto
mtop
commit
|
commitdiff
|
tree
2020-07-07
Paul Bauer
Move
d
ens
i
tyfitting to
i
ts own director
y
commit
|
commitdiff
|
tree
2020-07-07
K
ev
i
n
B
o
y
d
A
d
d stri
c
t
e
r ASAN check
s
commit
|
commitdiff
|
tree
2020-06-29
Paul Baue
r
Ma
k
e
everyth
i
ng
r
u
n
on G
i
tlab in
f
rast
r
uct
u
re
.
commit
|
commitdiff
|
tree
2020-06-24
Paul Bau
e
r
Fi
x
w
a
rning about nee
d
i
n
g config
.
h
commit
|
commitdiff
|
tree
2020-06-16
Artem
Zhmurov
Add mis
s
ing end-of-line in
the GPU u
p
d
a
te assig
n
ment
.
.
.
commit
|
commitdiff
|
tree
2020-06-05
Ar
t
em
Z
hmu
r
ov
Move
calcula
t
ion o
f
kinetic
e
nergy to md_support
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
Fi
x
failing web
p
a
g
e bu
i
ld
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmurov
Make a
e
r
r
o
r
m
essage less confusing
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmurov
Update the
release no
t
es
commit
|
commitdiff
|
tree
2020-06-03
Berk Hess
F
i
x m
i
ssing
PBC
in
SHAKE
commit
|
commitdiff
|
tree
2020-05-29
Paul Bauer
Ad
d
test for InteractionLi
s
t
commit
|
commitdiff
|
tree
2020-05-25
A
r
tem
Zh
m
urov
Remove dependen
c
e on t_mdatoms from G
P
U version
o
f
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
Artem Zhmurov
Remove dep
e
ndence
on t_mdatoms
from pull code
commit
|
commitdiff
|
tree
2020-05-22
Ar
t
em Zhmurov
Remove de
p
e
n
denc
e
of cons
t
raints on t_mda
t
oms
commit
|
commitdiff
|
tree
2020-05-20
Paul Bauer
Fix compil
e
errors
commit
|
commitdiff
|
tree
2020-05-20
M
.
Eric Irrgang
Make sure
i
mages hav
e
/usr/bin/pyt
h
on
commit
|
commitdiff
|
tree
2020-05-19
Berk
Hess
Re
f
actor
p
rint_missin
g
_interactions(
)
commit
|
commitdiff
|
tree
2020-05-19
Paul Bauer
R
e
move unnecessary includes o
f
arrayref
.
h
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhmurov
Remo
v
e the du
p
licating note from the
r
e
lease notes
commit
|
commitdiff
|
tree
2020-04-29
Art
e
m Zhmurov
Fix the number of st
e
ps check when checkpoint
is
l
o
a
ded
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraham
Fi
x
ed several clang-tidy issue
s
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmurov
N
ew cool
quote
commit
|
commitdiff
|
tree
2020-04-01
M
ark
Abraham
Fix minor bug wit
h
tools time-unit
c
o
nver
s
ion
s
commit
|
commitdiff
|
tree
2020-03-25
Artem Zhmurov
Make use o
f
th
e
DeviceStreamMan
a
ger
commit
|
commitdiff
|
tree
2020-03-20
A
r
t
e
m
Zhmurov
Ad
d
Ope
n
CL error reporting to GPU region tim
e
r
commit
|
commitdiff
|
tree
2020-03-19
Szilá
r
d Páll
Fix DLB initial
state reporting
commit
|
commitdiff
|
tree
2020-03-18
Ma
r
k Abraham
Fix
unused varia
b
le i
n
PME O
p
enCL ke
r
nel
commit
|
commitdiff
|
tree
2020-03-18
Artem
Zhmuro
v
Make
s
o
m
e
d
ox
y
gen errors mo
r
e c
l
ear
commit
|
commitdiff
|
tree
2020-03-13
M
a
rk
Abraha
m
R
e
quire padded atom d
a
ta for PME G
P
U
commit
|
commitdiff
|
tree
2020-03-11
Szilárd Páll
R
eorganize
dipole
calcula
t
i
on
i
n
do_f
o
rce
commit
|
commitdiff
|
tree
2020-03-11
Artem
Zhmurov
Fix the
p
ost-submit
f
ailures
commit
|
commitdiff
|
tree
2020-03-11
C
h
ristian
Blau
Amend optional documen
t
a
t
i
o
n
commit
|
commitdiff
|
tree
2020-03-09
Mark Abraham
C
o
nsolidate PME
G
P
U
s
pline infrastructure
commit
|
commitdiff
|
tree
2020-03-07
Paul Bauer
Add clang-tidy script
commit
|
commitdiff
|
tree
2020-03-05
Be
r
k
H
ess
Add I
n
tera
c
tionDe
f
initions
commit
|
commitdiff
|
tree
2020-03-04
Magnus
L
u
n
d
b
o
rg
Separa
t
e AWH
pa
r
a
meter readi
n
g
a
n
d
c
he
c
king
commit
|
commitdiff
|
tree
2020-03-03
Artem
Zhmuro
v
Move
t
h
e
PmePPCom
m
G
p
u
initializat
i
on from fo
r
c
e
rec
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Paul
B
auer
Add Cuda
b
uild to
g
i
tlab CI
commit
|
commitdiff
|
tree
2020-02-25
Artem
Z
hmurov
Fix the
RV
e
c to float
3
conversio
n
test
commit
|
commitdiff
|
tree
2020-02-22
D
avid van der Spo
e
l
Fixed bug in
g
mx disre due to inco
n
s
i
s
t
ency in input
.
commit
|
commitdiff
|
tree
2020-02-22
Artem
Zh
m
urov
Add
missing
header and
disa
b
le fail
i
ng test
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmurov
Do not
c
all PME G
P
U
bui
l
der
i
n CPU code paths
commit
|
commitdiff
|
tree
2020-02-20
A
r
t
e
m Zhmu
r
ov
Use GROMACS wrappers for EXPECT_TH
R
O
W/NO_THROW in PME
.
.
.
commit
|
commitdiff
|
tree
2020-02-17
Szilárd Páll
Add s
i
mulation workload flag for dipole computation
commit
|
commitdiff
|
tree
2020-02-15
Sz
i
lárd
P
á
ll
Fix gpu
u
d
p
ate a
n
d g
p
ucomm
m
a
trix docs
commit
|
commitdiff
|
tree
2020-02-15
Ber
k
Hess
R
e
m
o
v
e 1 pulse DD request
commit
|
commitdiff
|
tree
2020-02-15
A
l
an Gra
y
Mul
t
iple pul
s
es for GPU Halo Exchange
commit
|
commitdiff
|
tree
2020-02-11
A
r
tem Zhm
u
r
o
v
C
l
ean up trivial
function and dupli
c
ating macroses
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Artem Zhmurov
Fi
x
the nightly f
a
i
lure
commit
|
commitdiff
|
tree
2020-02-08
Artem Zhm
u
rov
Temporary disable RVec->float3 conv
e
r
s
ion test to fix
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
Artem Zhmurov
Move DeviceInfo into GP
U
traits
commit
|
commitdiff
|
tree
2020-02-05
Arte
m
Zhmurov
Mak
e
Open
C
L De
v
i
c
eVendor
i
n
to
e
num class and m
o
v
e
to
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
A
rte
m
Zhmuro
v
Move non-
b
onded
initia
l
ization ou
t
o
f the forcerec
commit
|
commitdiff
|
tree
2020-02-05
Pascal Me
r
z
Tes
t
PaddedVe
c
tor to ArrayRef c
o
nversion
commit
|
commitdiff
|
tree
2020-02-05
Artem
Z
hmu
r
ov
Fix
typo in and remove a
c
ouple of
d
uplicates from
.
.
.
commit
|
commitdiff
|
tree
2020-02-01
Arte
m
Zhmurov
Coupl
e
cool quotes
commit
|
commitdiff
|
tree
2020-02-01
A
r
tem
Z
h
murov
Merge "Merge br
a
nch orig
i
n/release-2020 int
o
master"
commit
|
commitdiff
|
tree
2020-01-29
Ar
t
em Z
h
murov
Re
o
rga
n
ize GPU stuff initialization in PME-only ran
k
s
commit
|
commitdiff
|
tree
2020-01-29
Artem
Zhmurov
Ren
a
me
U
pdateConstrai
n
tsCuda to UpdateCons
t
raintsGpu
commit
|
commitdiff
|
tree
2020-01-24
Paul B
a
uer
A
dd cool quotes
commit
|
commitdiff
|
tree
2020-01-24
S
z
ilárd P
á
l
l
Fix deadlock in PP-PME balancing s
t
artup delay
commit
|
commitdiff
|
tree
2020-01-22
Berk Hes
s
Clarify COMM/
p
o
s
res grompp n
o
te
commit
|
commitdiff
|
tree
next