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Fix false-positives in checkDeviceBuffer for OpenCL
2020-09-23
Andrey Alekseenko
F
i
x fal
s
e-
p
ositives in checkD
e
viceBuffer for O
p
enCL
commit
|
commitdiff
|
tree
2020-09-23
Pascal
M
erz
Implemen
t
Bere
n
dsen ther
m
ostat for
mod
u
l
ar simulat
o
r
commit
|
commitdiff
|
tree
2020-09-22
M
a
rk Abraham
Split mdrun-test
commit
|
commitdiff
|
tree
2020-09-22
A
ndre
y
Ale
k
seenko
Draft: Fix
c
ompilat
i
on
commit
|
commitdiff
|
tree
2020-09-21
P
a
ul Bauer
Fix
script buil
d
i
n
g all CI containers and
a
d
d
g
c
o
v
r
commit
|
commitdiff
|
tree
2020-09-21
Artem Zhmurov
Move
t
he
m
e
ss
a
ge
t
o
th
e
deprEcation-
p
olicy file
commit
|
commitdiff
|
tree
2020-09-18
Pasc
a
l
Merz
Re
f
a
ctor v-re
s
cale ther
m
ost
a
t to all
o
w for
o
ther algorithms
commit
|
commitdiff
|
tree
2020-09-18
M
.
Eric I
r
r
g
ang
Improve naming and docs
.
commit
|
commitdiff
|
tree
2020-09-17
Berk H
e
s
s
Move bNonbon
d
ed
f
lag f
r
om t_for
c
erec to Simulation
W
orkload
commit
|
commitdiff
|
tree
2020-09-15
Berk Hess
F
ix task a
s
signment wi
t
h
multiruns
commit
|
commitdiff
|
tree
2020-09-14
A
rt
e
m
Zhmurov
Use co
m
mon devi
c
e con
t
e
x
t
h
eader fo
r
OpenCL
commit
|
commitdiff
|
tree
2020-09-12
Mark A
b
raham
Fix GPU
devic
e
in
f
o bro
a
d
c
ast wi
t
h
M
PI
commit
|
commitdiff
|
tree
2020-09-11
Paul Bauer
Force use
of Py
t
hon3 in Doxygen CMakeFiles
commit
|
commitdiff
|
tree
2020-09-07
Paul Bauer
Fix
o
utput string for GPU s
u
ppo
r
t
commit
|
commitdiff
|
tree
2020-08-28
Berk Hess
Add SI
M
D version
o
f harmonic bon
d
s
commit
|
commitdiff
|
tree
2020-08-17
Ma
r
k Abraham
Allo
w
s
i
m
pler use of scripted container build
s
commit
|
commitdiff
|
tree
2020-08-17
Mark
A
braham
Sup
p
ort oneAPI in
gitl
a
b CI
commit
|
commitdiff
|
tree
2020-08-17
Paul Ba
u
er
Reduce ar
t
ifact size
commit
|
commitdiff
|
tree
2020-08-14
B
e
r
k
Hess
Add SIMD bonded tests
a
n
d
improve SIMD
a
ngle
s
()
commit
|
commitdiff
|
tree
2020-08-13
Erik
L
i
n
da
h
l
CM
a
ke
S
YCL
&
Intel OpenMP ha
n
dli
n
g
commit
|
commitdiff
|
tree
2020-08-12
Ma
r
k Abraham
Revert to CUDA 10 image for CI
commit
|
commitdiff
|
tree
2020-08-12
Berk Hess
Fix vi
r
tual site
vsiten
i
ndexing bug
commit
|
commitdiff
|
tree
2020-08-07
C
h
r
isti
a
n Bla
u
Fixed the
m
i
s-
f
ix
commit
|
commitdiff
|
tree
2020-08-06
Mark A
b
raham
Keep all the i
n
fra and
t
he u
s
er happy
commit
|
commitdiff
|
tree
2020-08-04
Erik Lindahl
Simplif
i
e
d
u
niform GPU selection in CMak
e
commit
|
commitdiff
|
tree
2020-08-04
A
l
a
n Gray
Fix
c
ompilation
i
ssue: pass vari
a
b
l
e of expected
t
ype
.
.
.
commit
|
commitdiff
|
tree
2020-07-31
Mark Abraham
Release
c
onfi
g
s were u
s
ing a wrong
b
uild type
commit
|
commitdiff
|
tree
2020-07-31
M
a
rk Abraham
Releas
e
con
f
i
g
s were
u
sing a w
r
ong build type
commit
|
commitdiff
|
tree
2020-07-27
M
ark Abr
a
ham
Fix
warn
i
ngs in release
builds
commit
|
commitdiff
|
tree
2020-07-27
Mar
k
Ab
r
aham
F
ix RDTSCP handling
commit
|
commitdiff
|
tree
2020-07-20
M
agnus Lundborg
Two sets of coefficients for Coulom
b
FEP
PME on GP
U
commit
|
commitdiff
|
tree
2020-07-18
Pasca
l
M
erz
Follow up to
"Separate StatePropagat
o
rData
e
l
e
ment
.
.
.
commit
|
commitdiff
|
tree
2020-07-15
A
lexey Shvet
s
o
v
Allow
to
c
ompile
t
emp
l
ate with gmx-la
g
acyapi enabl
e
d
commit
|
commitdiff
|
tree
2020-07-14
Pascal Merz
Sep
a
rate energy data and element
commit
|
commitdiff
|
tree
2020-07-11
M
.
Eric Irrgang
Fix libgromacs CMake target install syntax
.
commit
|
commitdiff
|
tree
2020-07-11
Christoph
Jungha
n
s
cm
a
ke:
e
xport cxx standard
commit
|
commitdiff
|
tree
2020-07-01
Paul
Bau
e
r
Rever
t
"Mak
e
eve
r
yth
i
n
g
run
o
n Git
l
ab infrastruct
u
re
.
"
commit
|
commitdiff
|
tree
2020-06-27
M
.
Eric Irrgang
Add
missi
n
g ABI
h
eader
.
commit
|
commitdiff
|
tree
2020-06-26
ejjordan
I
n
crease BD ulp tole
r
ance to avoid spurious test failure
s
commit
|
commitdiff
|
tree
2020-06-24
Rolan
d
Schu
l
z
Fix OpenCL instal
l
commit
|
commitdiff
|
tree
2020-06-24
Artem Zhmurov
F
i
x
mi
n
or nit-picks
commit
|
commitdiff
|
tree
2020-06-23
Mark Abraham
WIP: Finish r
e
m
ov
i
ng co
m
pile_cpp
_
a
s_cuda
commit
|
commitdiff
|
tree
2020-06-22
Artem Zhmurov
Remove
D
evi
c
eStream include fro
m
GP
U
traits
commit
|
commitdiff
|
tree
2020-06-09
M
.
E
r
ic Irrgang
Improve
u
sage of Python
l
o
g
ging mod
u
le
.
commit
|
commitdiff
|
tree
2020-06-08
Arte
m
Zhmurov
Move
constra
i
nts
r
elated
l
ogic
to constrai
n
ts f
i
le
commit
|
commitdiff
|
tree
2020-06-08
Kevin Boyd
R
eplac
e
nbnxn_buffer_flags_
t
with v
e
ctor
commit
|
commitdiff
|
tree
2020-05-29
A
r
tem Zhmu
r
ov
Unify i
n
i
tialization
of
G
P
U
and C
P
U SET
T
L
E
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eri
c
Irrgang
N
ormalize gmxapi rela
t
ed releas
e
-2020 job lo
g
ic
.
commit
|
commitdiff
|
tree
2020-05-25
E
rik Lindahl
Fix
w
arni
n
gs on l
l
vm 11 c
o
mpilers
commit
|
commitdiff
|
tree
2020-05-25
Paul Bauer
F
ix
a
w
k e
r
r
o
r i
n
c
l
ang-tidy script
commit
|
commitdiff
|
tree
2020-05-24
Paul Bauer
Add conve
r
si
o
n from new to
le
g
acy symtab
commit
|
commitdiff
|
tree
2020-05-24
K
evin Boyd
Clean up gr
o
mpp memory leaks in rotation a
n
d
p
ull
s
tructures
.
commit
|
commitdiff
|
tree
2020-05-24
P
aul Bauer
Avo
i
d
p
arsing
of fa
t
ale
r
r
or
.
cpp a
s
li
n
t fai
l
ure
commit
|
commitdiff
|
tree
2020-05-24
M
.
Eric Ir
r
g
a
ng
E
nable MP
I
ens
e
m
ble
t
e
s
ting for gmxapi
.
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhmurov
Remove dependence
o
f constraints on t_
m
datoms
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
Update docker
i
mage build script
s
for master bran
c
h
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric I
r
rgang
Make sure CI s
c
rip
t
can call
/bi
n
/env
p
ython`
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
Minor cle
a
n up
t
o buildall
.
s
h
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eri
c
Irr
g
ang
Allow llvm option already used in build
a
l
l
.
sh script
.
commit
|
commitdiff
|
tree
2020-05-13
Paul Baue
r
Fix
c
hec
k
source err
o
r
p
ar
s
ing
commit
|
commitdiff
|
tree
2020-05-11
Art
e
m
Z
hmur
o
v
Un
i
fy CUDA and Op
e
nC
L
l
ookup-table creati
o
n
commit
|
commitdiff
|
tree
2020-05-05
Artem Zhmurov
Unify CUD
A
and OpenC
L
lookup-table
creation
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Fix cmake
e
r
ror: Mixed st
y
les of
t
a
rget_link_librarie
s
.
.
.
commit
|
commitdiff
|
tree
2020-05-04
Artem Zhmu
r
ov
Unify CUDA
a
nd OpenCL lookup-table creat
i
on
commit
|
commitdiff
|
tree
2020-04-30
e
j
jord
a
n
Add EOF newlines to
eliminate compiler warnings
commit
|
commitdiff
|
tree
2020-04-30
ejjo
r
dan
Rem
o
ve
c
m
a
ke logic that is out
d
ated by r
e
q
u
i
ring cmake
.
.
.
commit
|
commitdiff
|
tree
2020-04-28
Rol
a
n
d
Schu
l
z
Add clang WA
commit
|
commitdiff
|
tree
2020-04-28
Ro
l
and Schulz
Fix MS
V
C
20
1
9
t
e
st fai
l
ur
e
s
commit
|
commitdiff
|
tree
2020-04-27
Artem Zhmurov
F
i
x
the removal of COM velocity in
case o
f
GPU
upda
t
e
commit
|
commitdiff
|
tree
2020-04-27
Artem Zhmuro
v
Move
P
BC s
e
tup out of the l
a
unchKernel(
.
.
.
) in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-04-27
Paul Ba
u
er
Fix segmentation fau
l
t in do_d
s
sp
commit
|
commitdiff
|
tree
2020-04-25
Mark
A
braham
Move c
o
nfi
g
urati
o
n o
f
global hea
d
e
rs
commit
|
commitdiff
|
tree
2020-04-25
Pau
l
Bauer
Fix copyright hea
d
e
r
commit
|
commitdiff
|
tree
2020-04-25
Roland Schulz
Fix MSV
C
2019 warnings
commit
|
commitdiff
|
tree
2020-04-23
Paul Bauer
Use branc
h
point
also for format a
n
d copyr
i
ght check
commit
|
commitdiff
|
tree
2020-04-23
M
ark Abraha
m
M
a
r
k
H
WLOC cma
k
e cach
e
variable as adv
a
nced
commit
|
commitdiff
|
tree
2020-04-22
Pascal
Merz
Mak
e
init_d
i
res inde
p
e
n
dent of t_commrec
commit
|
commitdiff
|
tree
2020-04-21
M
ark Abraha
m
F
i
x
w
arnings with
clang 9
commit
|
commitdiff
|
tree
2020-04-20
Artem Zhmurov
Fix the number
o
f
steps check wh
e
n checkpoint is l
o
ade
d
commit
|
commitdiff
|
tree
2020-04-20
P
a
ul Bau
e
r
M
a
ke tests
check
c
ode fo
r
warnings same as the m
a
in
.
.
.
commit
|
commitdiff
|
tree
2020-04-16
A
rte
m
Zhmurov
Unify CUDA a
n
d OpenCL lookup-table creation
commit
|
commitdiff
|
tree
2020-04-14
P
asc
a
l Merz
M
a
ke
bonde
d
interaction check
i
ng m
o
re robu
s
t
(mo
d
ular
.
.
.
commit
|
commitdiff
|
tree
2020-04-13
Mark Abraham
Fix warnings for
no-m
p
i build
commit
|
commitdiff
|
tree
2020-04-12
Mark
A
braham
Removed unused v
a
riable in f
o
rce table generati
o
n
commit
|
commitdiff
|
tree
2020-04-11
Pau
l
Bauer
A
d
d Image f
o
r GCC 7 a
n
d
AMD OpenCL
commit
|
commitdiff
|
tree
2020-04-07
Mark Abraham
Replace EnumOpt
i
on with Enume
r
at
i
onArrayOption
commit
|
commitdiff
|
tree
2020-04-07
M
.
Eric
Irrgang
Prepa
r
e
P
ython environments for G
i
t
Lab CI
p
ipeline
.
commit
|
commitdiff
|
tree
2020-04-07
P
asc
a
l M
e
rz
Make global top
o
l
ogy cons
t
ant i
n
ene
r
g
yOutput
.
prin
t
Annealing
.
.
.
commit
|
commitdiff
|
tree
2020-04-06
Berk
Hess
M
ove force buffer resizing to
mdsetup
commit
|
commitdiff
|
tree
2020-04-06
P
a
scal Merz
Make b
o
n
d
ed intera
c
tion checking m
o
re
r
obust (modular
.
.
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric Irrgang
Improve gmxapi Pyt
h
on pack
a
g
e dependen
c
y resolu
t
ion
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric I
r
rgang
Prune
c
hange-manage
m
en
t
.
rst and
update links
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
E
ri
c
Irrgang
P
repare Python environme
n
ts f
o
r Gi
t
Lab CI pipeline
.
commit
|
commitdiff
|
tree
2020-03-30
Mark Abraham
Set buffer
s
appropriately so
.
xpm files can be
r
ead
.
commit
|
commitdiff
|
tree
2020-03-30
M
.
Eric Irrgang
Require
P
ython
3
.
6
.
commit
|
commitdiff
|
tree
2020-03-23
Artem Zh
m
urov
Introduce DeviceStreamManager
commit
|
commitdiff
|
tree
2020-03-21
Paul Ba
u
er
Add D
o
c
u
m
enta
t
ion build to script
commit
|
commitdiff
|
tree
2020-03-19
Paul Bauer
Add s
c
r
i
pt to generate CI Docker files
commit
|
commitdiff
|
tree
2020-03-19
Arte
m
Zhmuro
v
P
a
ss DeviceContext
i
ns
t
ead
o
f
GPU runtime data when
.
.
.
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric
I
rrga
n
g
Add stub Variab
l
es
d
ocumentation t
o
GitLab CI doc
.
commit
|
commitdiff
|
tree
next