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Relocate MpiContextManager.
2020-09-29
M
.
E
ric Irrgang
Relocat
e
MpiContex
t
Manag
e
r
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
E
r
ic
I
rrgang
Int
e
r
face updates allowing client to
p
rovide MPI comm
u
nicator
.
commit
|
commitdiff
|
tree
2020-09-25
Andrey
A
lekseenko
Fix #3668
commit
|
commitdiff
|
tree
2020-09-25
Pasca
l
M
e
rz
Replace FramesToCom
p
are enum
by MaxN
u
mFrames
commit
|
commitdiff
|
tree
2020-09-25
Mark A
b
raham
Ensur
e
the modul
a
r simulator ru
n
s onl
y
when
i
t should
commit
|
commitdiff
|
tree
2020-09-24
Szilárd Páll
Improve Op
e
nCL log/error
r
e
p
o
r
tin
g
commit
|
commitdiff
|
tree
2020-09-23
Andrey Ale
k
seenko
Fix false-
p
ositives i
n
checkDeviceBuffer for
O
penCL
commit
|
commitdiff
|
tree
2020-09-23
Pascal Merz
Implement
Berendsen the
r
mostat for mo
d
ul
a
r simulat
o
r
commit
|
commitdiff
|
tree
2020-09-22
Mark Abraham
Spli
t
mdrun-test
commit
|
commitdiff
|
tree
2020-09-22
Andre
y
Alekseenko
Draft: Fi
x
compilation
commit
|
commitdiff
|
tree
2020-09-21
Paul Bauer
Fix script building all
CI containe
r
s and add gcovr
commit
|
commitdiff
|
tree
2020-09-21
A
r
tem Z
h
murov
M
o
ve the messa
g
e
t
o
t
he de
p
rEcation-p
o
licy f
i
le
commit
|
commitdiff
|
tree
2020-09-18
Pas
c
a
l
Merz
Re
f
actor
v-re
s
cale thermostat to allow for oth
e
r algo
r
ithm
s
commit
|
commitdiff
|
tree
2020-09-18
M
.
Eric Irrgang
Improve naming and
docs
.
commit
|
commitdiff
|
tree
2020-09-17
Berk
H
ess
Move
b
Non
b
onded flag from t
_
f
orcere
c
to Si
m
ulat
i
onWo
r
kload
commit
|
commitdiff
|
tree
2020-09-15
Berk Hess
Fix t
a
sk ass
i
gnment with multiruns
commit
|
commitdiff
|
tree
2020-09-14
Artem
Zhmurov
Use common devi
c
e c
o
n
text header for
O
penCL
commit
|
commitdiff
|
tree
2020-09-12
Mark Abra
h
am
Fix GPU devi
c
e
info bro
a
dcast with M
P
I
commit
|
commitdiff
|
tree
2020-09-11
Paul Baue
r
Force use of
Pytho
n
3 in Doxy
g
en
C
MakeFiles
commit
|
commitdiff
|
tree
2020-09-07
Paul
B
auer
Fix output strin
g
for GPU supp
o
rt
commit
|
commitdiff
|
tree
2020-08-28
Berk Hess
Add SIMD versio
n
of harmonic bonds
commit
|
commitdiff
|
tree
2020-08-17
Mark Ab
r
a
h
am
Allo
w
si
m
ple
r
use of scripted contai
n
e
r
builds
commit
|
commitdiff
|
tree
2020-08-17
Mark
A
b
r
a
h
a
m
Su
p
port oneAPI in
gitlab CI
commit
|
commitdiff
|
tree
2020-08-17
Pau
l
Bauer
Reduce
a
rtifact
s
i
z
e
commit
|
commitdiff
|
tree
2020-08-14
Berk Hess
Ad
d
SIMD bonded t
e
sts a
n
d
i
mprove SI
M
D
angles()
commit
|
commitdiff
|
tree
2020-08-13
Erik Lind
a
hl
C
M
a
k
e SYCL & Inte
l
OpenMP handling
commit
|
commitdiff
|
tree
2020-08-12
Ma
r
k Abraham
Revert
to CUDA 10 image for C
I
commit
|
commitdiff
|
tree
2020-08-12
Berk Hess
Fix virtual site vsiten in
d
exing bug
commit
|
commitdiff
|
tree
2020-08-07
Christian B
l
au
Fixed the
mis-fix
commit
|
commitdiff
|
tree
2020-08-06
Mark Ab
r
aham
Keep all the infra a
n
d the
u
ser happy
commit
|
commitdiff
|
tree
2020-08-04
Erik Lindahl
Si
m
plified
uniform GPU
selection i
n
CM
a
ke
commit
|
commitdiff
|
tree
2020-08-04
Alan
Gray
Fix c
o
mpilatio
n
issue: pass vari
a
bl
e
of
e
xpected type
.
.
.
commit
|
commitdiff
|
tree
2020-07-31
Mark Abr
a
ham
Re
l
e
a
se
co
n
figs were using a wro
n
g build t
y
pe
commit
|
commitdiff
|
tree
2020-07-31
Mark Abra
h
am
Release conf
i
gs were using a wr
o
ng build type
commit
|
commitdiff
|
tree
2020-07-27
Mark A
b
raham
Fix warnin
g
s in r
e
lease
b
uilds
commit
|
commitdiff
|
tree
2020-07-27
Mark Abraham
Fix RDTSCP handling
commit
|
commitdiff
|
tree
2020-07-20
Magnus
L
undbor
g
T
wo
s
ets of coefficients for
Coulomb FE
P
PME on GPU
commit
|
commitdiff
|
tree
2020-07-18
P
a
scal Me
r
z
Follow up to "Separate StatePropagat
o
rData
element
.
.
.
commit
|
commitdiff
|
tree
2020-07-15
Alexey Shve
t
sov
Allo
w
to
compile template with
gmx-lagacyap
i
enab
l
ed
commit
|
commitdiff
|
tree
2020-07-14
P
ascal M
e
rz
Sepa
r
ate energy data and element
commit
|
commitdiff
|
tree
2020-07-11
M
.
E
ric Irrgang
F
ix libgr
o
m
a
cs CMake target install sy
n
tax
.
commit
|
commitdiff
|
tree
2020-07-11
Christoph Junghans
cmake: export cxx standard
commit
|
commitdiff
|
tree
2020-07-01
P
a
ul Bauer
Revert "M
a
ke everything run on Gitla
b
infrastructure
.
"
commit
|
commitdiff
|
tree
2020-06-27
M
.
Eric Irrgang
Add missi
n
g ABI header
.
commit
|
commitdiff
|
tree
2020-06-26
ejj
o
rdan
Increase BD ulp toler
a
n
ce to avoid
spu
r
i
o
us test fai
l
u
res
commit
|
commitdiff
|
tree
2020-06-24
Roland Schulz
F
i
x OpenCL in
s
tall
commit
|
commitdiff
|
tree
2020-06-24
A
rtem Zh
m
ur
o
v
Fix minor nit-
p
icks
commit
|
commitdiff
|
tree
2020-06-23
Mark Abraham
W
I
P:
Fi
n
is
h
re
m
oving compile_c
p
p
_as_cu
d
a
commit
|
commitdiff
|
tree
2020-06-22
Artem Zhmurov
R
em
o
v
e
D
e
viceStream include
f
r
o
m GPU traits
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric Irrgang
Improve usage
o
f Python logging mod
u
le
.
commit
|
commitdiff
|
tree
2020-06-08
Artem Zhmurov
Move constraints relat
e
d
logic to
constraints file
commit
|
commitdiff
|
tree
2020-06-08
Kevin Boyd
R
epl
a
ce nbnxn_buf
f
er_fla
g
s_t wi
t
h vector
commit
|
commitdiff
|
tree
2020-05-29
A
r
tem Zhmurov
Unify init
i
alization
of G
P
U and CP
U
SETTLE
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric Ir
r
g
ang
N
ormalize gmxapi rel
a
ted release-202
0
j
o
b logic
.
commit
|
commitdiff
|
tree
2020-05-25
Er
i
k
Lin
d
a
h
l
F
ix warnings on llvm
11 compi
l
er
s
commit
|
commitdiff
|
tree
2020-05-25
Paul Bauer
Fix awk
error in clang-tidy s
c
ript
commit
|
commitdiff
|
tree
2020-05-24
Pa
u
l Bauer
Add conversion
f
rom ne
w
to l
e
g
a
cy
s
ymtab
commit
|
commitdiff
|
tree
2020-05-24
Kevin Boyd
Clean up grompp
memory leak
s
in rotation a
n
d
pull
struc
t
ures
.
commit
|
commitdiff
|
tree
2020-05-24
Paul Bauer
Avoid parsing of fatal
e
rror
.
cpp as li
n
t failur
e
commit
|
commitdiff
|
tree
2020-05-24
M
.
Eric Irrgang
E
n
a
ble MPI
e
nsemble tes
t
i
n
g for gm
x
api
.
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhmurov
Rem
o
v
e
dependence
o
f constraint
s
on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irr
g
ang
Update docker
i
mage
b
uild scrip
t
s f
o
r mas
t
er branch
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
r
ic Irrga
n
g
Mak
e
sure
CI
script
can
call /bin/e
n
v python`
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Ir
r
gang
Mino
r
c
lean up to buildall
.
sh
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irr
g
ang
Allow llvm option alre
a
dy
u
sed
i
n build
a
ll
.
sh
script
.
commit
|
commitdiff
|
tree
2020-05-13
Paul Bau
e
r
Fix check source erro
r
pars
i
ng
commit
|
commitdiff
|
tree
2020-05-11
A
r
tem Zhmurov
Un
i
f
y
C
U
D
A and OpenCL lo
o
kup-
t
a
b
l
e creat
i
on
commit
|
commitdiff
|
tree
2020-05-05
Ar
t
em Zhmurov
Unify CUDA and OpenCL lookup-table cre
a
t
i
on
commit
|
commitdiff
|
tree
2020-05-04
Pa
u
l
Bau
e
r
Fix cmake erro
r
: Mixed s
t
yles of
target_link_libr
a
ries
.
.
.
commit
|
commitdiff
|
tree
2020-05-04
Artem Zhm
u
rov
U
n
if
y
CUDA and OpenCL lookup-table c
r
eati
o
n
commit
|
commitdiff
|
tree
2020-04-30
ejj
o
rdan
Add EOF
n
ewlines
t
o
eliminate com
p
i
l
er
w
ar
n
in
g
s
commit
|
commitdiff
|
tree
2020-04-30
e
j
j
o
rdan
Remove
c
make l
o
gic that is
outdated by requiring cmake
.
.
.
commit
|
commitdiff
|
tree
2020-04-28
Roland Schulz
Add clang WA
commit
|
commitdiff
|
tree
2020-04-28
R
o
land Schulz
Fix M
S
V
C
20
1
9 test failures
commit
|
commitdiff
|
tree
2020-04-27
Ar
t
e
m Zhmurov
Fix the remov
a
l o
f
COM velocity
in cas
e
of GPU update
commit
|
commitdiff
|
tree
2020-04-27
Artem Zhmurov
Move PBC setup out of the launchKernel(
.
.
.
)
in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
F
ix segme
n
tation fault i
n
do_dssp
commit
|
commitdiff
|
tree
2020-04-25
M
a
rk A
b
ra
h
am
Move
c
onfiguration of global h
e
aders
commit
|
commitdiff
|
tree
2020-04-25
Pau
l
B
auer
F
i
x copyright head
e
r
commit
|
commitdiff
|
tree
2020-04-25
Rol
a
nd S
c
hulz
Fix MSVC 2019
w
a
rnings
commit
|
commitdiff
|
tree
2020-04-23
Paul B
a
uer
Use branch point also
for format and
c
o
p
yright c
h
eck
commit
|
commitdiff
|
tree
2020-04-23
M
ark Abra
h
am
Mark
HWLO
C
cmake ca
c
h
e variable as advan
c
ed
commit
|
commitdiff
|
tree
2020-04-22
Pascal Merz
M
a
ke ini
t
_di
r
e
s independ
e
nt of t
_
co
m
mrec
commit
|
commitdiff
|
tree
2020-04-21
M
ark Abraham
Fix
w
arnings wit
h
clang 9
commit
|
commitdiff
|
tree
2020-04-20
Arte
m
Zhmuro
v
Fi
x
the n
u
mber of steps check when c
h
e
ckpoint is loaded
commit
|
commitdiff
|
tree
2020-04-20
P
a
ul
Bauer
Make tests ch
e
ck code for warnings same as the main
.
.
.
commit
|
commitdiff
|
tree
2020-04-16
Arte
m
Zhmurov
Unify
C
UDA and OpenCL
l
oo
k
up-t
a
ble creation
commit
|
commitdiff
|
tree
2020-04-14
P
a
sca
l
M
e
rz
Make
b
o
nded interaction check
i
n
g more robust (modular
.
.
.
commit
|
commitdiff
|
tree
2020-04-13
Mark Abraham
Fix warni
n
g
s
for no-mpi
bui
l
d
commit
|
commitdiff
|
tree
2020-04-12
Mar
k
Abraham
R
emo
v
ed
u
nused var
i
able
i
n
for
c
e
t
able genera
t
ion
commit
|
commitdiff
|
tree
2020-04-11
Paul Bau
e
r
Add Image for GCC 7 and AMD OpenCL
commit
|
commitdiff
|
tree
2020-04-07
Mar
k
Ab
r
aham
Replac
e
EnumOption with Enumer
a
t
ionArra
y
Option
commit
|
commitdiff
|
tree
2020-04-07
M
.
Eric
I
rr
g
ang
Prepare
Python environments
fo
r
GitLab CI pip
e
line
.
commit
|
commitdiff
|
tree
2020-04-07
Pascal Mer
z
Ma
k
e global topology
c
onstant in energyOutput
.
pr
i
nt
A
nnealing
.
.
.
commit
|
commitdiff
|
tree
2020-04-06
B
e
rk
H
e
ss
Move force b
u
ffer resizing to mdsetup
commit
|
commitdiff
|
tree
2020-04-06
P
a
scal Merz
M
ak
e
b
o
nded interaction
c
hecking
m
o
r
e robust (modular
.
.
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric
I
rrg
a
n
g
Impr
o
v
e gmxapi
P
yt
h
on package dep
e
ndency r
e
solution
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric
I
rrgang
Pru
n
e
change-management
.
rst
a
nd upd
a
te links
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric
Irrgan
g
Prepare P
y
thon environments for Gi
t
Lab CI
p
i
p
e
line
.
commit
|
commitdiff
|
tree
2020-03-30
M
a
r
k Abraham
Set buffers app
r
opriately s
o
.
x
p
m files can
b
e read
.
commit
|
commitdiff
|
tree
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