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Fix bug resetting mdatoms masses to lambda=0 state
2020-09-29
Pascal Merz
F
ix
b
ug res
e
tti
n
g mdatoms masses t
o
lambda=0
s
tate
commit
|
commitdiff
|
tree
2020-09-29
M
.
E
ric Irrg
a
ng
Clarificat
i
ons for R
e
source
A
ssignment interface
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eri
c
Irrgang
S
upport ResourceAssignment interface for tMPI libr
a
ry
.
.
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
E
ric Irrgang
Allow MPI-enabled clie
n
t
s to pr
o
vide the
l
ibrary
c
om
m
unicat
o
r
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Ir
r
ga
n
g
Use MpiContextMana
g
er to provid
e
M
P
I
communicator
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
E
ric Irrgang
Relocate Mpi
C
on
t
extMa
n
a
ger
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric
I
rrgang
Inte
r
fac
e
updat
e
s
a
llo
w
i
ng cl
i
en
t
to pr
o
vide
M
PI com
m
u
n
i
cator
.
commit
|
commitdiff
|
tree
2020-09-25
Andrey Alekse
e
nk
o
F
i
x #3668
commit
|
commitdiff
|
tree
2020-09-25
Pas
c
a
l
Merz
Replace FramesToCompare enum by MaxNumFram
e
s
commit
|
commitdiff
|
tree
2020-09-25
Mark Abraham
E
n
sur
e
the modul
a
r s
i
mulator runs only w
h
e
n it
s
h
o
uld
commit
|
commitdiff
|
tree
2020-09-24
Szilárd Páll
I
mprove OpenC
L
log/er
r
or r
e
porting
commit
|
commitdiff
|
tree
2020-09-23
Andrey Alekseenko
Fix fals
e
-positives in che
c
kDeviceBu
f
fer for
O
penCL
commit
|
commitdiff
|
tree
2020-09-23
Pascal Merz
Implemen
t
Berendsen thermostat
for modular simulator
commit
|
commitdiff
|
tree
2020-09-22
Mark Abraham
S
plit mdrun-
t
est
commit
|
commitdiff
|
tree
2020-09-22
Andrey Alekseenko
Draf
t
: Fix compilation
commit
|
commitdiff
|
tree
2020-09-21
Paul Bauer
Fix
script
b
uilding all CI contai
n
e
r
s and a
d
d gcovr
commit
|
commitdiff
|
tree
2020-09-21
Artem Zhmurov
Mov
e
th
e
me
s
sage to the deprEcation-p
o
l
icy file
commit
|
commitdiff
|
tree
2020-09-18
Pascal Merz
Refactor v-rescale thermostat t
o
a
llow f
o
r
o
t
h
er al
g
orithms
commit
|
commitdiff
|
tree
2020-09-18
M
.
Eric Irrgang
I
m
prove naming and docs
.
commit
|
commitdiff
|
tree
2020-09-17
Berk
H
ess
Move bNonbon
d
ed
f
l
a
g
f
r
o
m
t_forcerec t
o
Sim
u
lationWorkloa
d
commit
|
commitdiff
|
tree
2020-09-15
Berk Hess
Fix task assign
m
ent wit
h
multir
u
n
s
commit
|
commitdiff
|
tree
2020-09-14
Artem Zhmurov
Use common
device cont
e
xt header for Open
C
L
commit
|
commitdiff
|
tree
2020-09-12
Mark Abraha
m
Fix G
P
U device info
b
roadcast with MPI
commit
|
commitdiff
|
tree
2020-09-11
Paul Bauer
Force u
s
e
of Python3
in Doxy
g
en CMakeF
i
les
commit
|
commitdiff
|
tree
2020-09-07
Paul Ba
u
er
Fix out
p
u
t
string for G
P
U
s
upport
commit
|
commitdiff
|
tree
2020-08-28
Berk Hes
s
A
d
d SIMD
v
ersion
of h
a
rmonic bonds
commit
|
commitdiff
|
tree
2020-08-17
Ma
r
k Abraha
m
Allow sim
p
ler use o
f
scripte
d
conta
i
ner bu
i
l
d
s
commit
|
commitdiff
|
tree
2020-08-17
Mark
Abraham
Support oneAP
I
in gitlab CI
commit
|
commitdiff
|
tree
2020-08-17
P
a
ul Bauer
Reduce artifact
size
commit
|
commitdiff
|
tree
2020-08-14
B
erk
H
ess
Add SIMD bo
n
ded tests and improve SIMD an
g
les
(
)
commit
|
commitdiff
|
tree
2020-08-13
E
r
ik Lindahl
CMake SYC
L
& Intel OpenMP hand
l
ing
commit
|
commitdiff
|
tree
2020-08-12
Mark Abr
a
h
a
m
R
e
vert to CUDA
1
0 image
f
or CI
commit
|
commitdiff
|
tree
2020-08-12
Berk H
e
ss
Fix virtual site v
s
it
e
n
i
nd
e
xi
n
g bug
commit
|
commitdiff
|
tree
2020-08-07
Christian Blau
Fixed t
h
e mis-fix
commit
|
commitdiff
|
tree
2020-08-06
Mark Abraham
Keep all
the infr
a
and
the user
hap
p
y
commit
|
commitdiff
|
tree
2020-08-04
Erik Lindahl
Simplified u
n
iform GPU selection in CM
a
k
e
commit
|
commitdiff
|
tree
2020-08-04
Alan
Gray
Fix compila
t
ion issue: pa
s
s
va
r
iable of expected
type
.
.
.
commit
|
commitdiff
|
tree
2020-07-31
Mark
Abraham
Rele
a
se co
n
figs were using a
wron
g
build type
commit
|
commitdiff
|
tree
2020-07-31
Mark Abraham
Release c
o
nfigs were using a
w
rong
build type
commit
|
commitdiff
|
tree
2020-07-27
Mark Abraham
Fi
x
warnings in releas
e
builds
commit
|
commitdiff
|
tree
2020-07-27
Mark Abr
a
ham
F
i
x R
D
TSCP handling
commit
|
commitdiff
|
tree
2020-07-20
Ma
g
nus Lundborg
T
w
o sets
o
f coefficie
n
ts
f
or Coulomb FEP PME on
G
PU
commit
|
commitdiff
|
tree
2020-07-18
Pascal
M
erz
F
o
l
l
o
w u
p
to "Se
p
arate
Stat
e
Pro
p
agatorData element
.
.
.
commit
|
commitdiff
|
tree
2020-07-15
Alexey
S
hvetsov
A
l
low to compile template with
g
mx-la
g
a
cyapi enabled
commit
|
commitdiff
|
tree
2020-07-14
Pascal
M
erz
Separate energy data and element
commit
|
commitdiff
|
tree
2020-07-11
M
.
Eric
I
r
r
g
a
n
g
Fix libg
r
o
macs CMake ta
r
ge
t
install syntax
.
commit
|
commitdiff
|
tree
2020-07-11
Christoph
J
unghans
cmake: export cxx sta
n
dard
commit
|
commitdiff
|
tree
2020-07-01
Paul Bauer
Revert "Make
eve
r
ything ru
n
on
Gi
t
lab infrastructure
.
"
commit
|
commitdiff
|
tree
2020-06-27
M
.
Eric Irrgang
Add missing ABI header
.
commit
|
commitdiff
|
tree
2020-06-26
ejjordan
Increa
s
e BD
u
lp toler
a
n
ce to av
o
id spurious test f
a
ilure
s
commit
|
commitdiff
|
tree
2020-06-24
R
oland Schulz
Fix Open
C
L install
commit
|
commitdiff
|
tree
2020-06-24
Artem Zhmurov
Fix minor nit-picks
commit
|
commitdiff
|
tree
2020-06-23
Mark
A
braham
WIP
:
Finish re
m
oving compil
e
_
c
pp_as_cuda
commit
|
commitdiff
|
tree
2020-06-22
Ar
t
em Zh
m
urov
R
emove Devi
c
e
S
tream
include from GPU trait
s
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric Ir
r
g
a
n
g
Improve usage o
f
Python logging module
.
commit
|
commitdiff
|
tree
2020-06-08
Artem
Z
h
m
urov
Move constr
a
ints related logi
c
to c
o
nst
r
aints
f
i
l
e
commit
|
commitdiff
|
tree
2020-06-08
Kevin Boy
d
Replace nbnx
n
_buffer_flags
_
t
w
ith vector
commit
|
commitdiff
|
tree
2020-05-29
Artem Zhmur
o
v
Unif
y
ini
t
i
alization of GPU and CPU SETTLE
commit
|
commitdiff
|
tree
2020-05-26
M
.
Er
i
c Ir
r
gang
Nor
m
alize
gmxapi related release-20
2
0 job
l
o
gic
.
commit
|
commitdiff
|
tree
2020-05-25
Erik
L
indahl
Fix warnings on llvm 11 com
p
ilers
commit
|
commitdiff
|
tree
2020-05-25
Paul Bauer
Fix awk er
r
or in
clan
g
-tidy script
commit
|
commitdiff
|
tree
2020-05-24
Pa
u
l Bauer
Add co
n
version f
r
om
n
e
w
to legacy symtab
commit
|
commitdiff
|
tree
2020-05-24
Ke
v
in Boyd
C
lean
u
p grompp memory leaks in rotati
o
n and pull structur
e
s
.
commit
|
commitdiff
|
tree
2020-05-24
Pau
l
Bau
e
r
A
v
oid
p
a
r
sing of fatal
e
rror
.
cpp a
s
lin
t
fa
i
l
ur
e
commit
|
commitdiff
|
tree
2020-05-24
M
.
Eri
c
Irrg
a
ng
Enab
l
e MPI ensemb
l
e
te
s
ting for gmxapi
.
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhmuro
v
Remov
e
dep
e
ndence of constraints on t
_
mdatoms
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
ric Irrgang
Update d
o
cker image
bu
i
ld
scripts
fo
r
master branch
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrg
a
ng
Make
sure CI script
c
an cal
l
/bin/env python`
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irr
g
ang
Mi
n
o
r
clean up to buildall
.
sh
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
Al
l
o
w
llvm option already
u
se
d
in buildall
.
sh
scrip
t
.
commit
|
commitdiff
|
tree
2020-05-13
Pa
u
l Bauer
Fix
c
hec
k
source
e
rror parsi
n
g
commit
|
commitdiff
|
tree
2020-05-11
Artem Z
h
murov
Uni
f
y CUDA and OpenCL lookup-ta
b
le c
r
eation
commit
|
commitdiff
|
tree
2020-05-05
A
r
te
m
Zhmur
o
v
Unify CUDA
a
nd OpenCL l
o
okup-table c
r
eat
i
on
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Fix c
m
ake e
r
ror: Mixed st
y
l
e
s
of target_
l
ink_libra
r
ie
s
.
.
.
commit
|
commitdiff
|
tree
2020-05-04
Artem Zhmurov
Un
i
fy CUDA and O
p
enC
L
lookup-table crea
t
ion
commit
|
commitdiff
|
tree
2020-04-30
ejjor
d
an
Add E
O
F
n
ew
l
i
n
es to eliminate compiler warnings
commit
|
commitdiff
|
tree
2020-04-30
e
jjord
a
n
Remove
cmake logic tha
t
is
o
utdated by requiri
n
g cmake
.
.
.
commit
|
commitdiff
|
tree
2020-04-28
R
ol
a
nd
S
chulz
Add clang WA
commit
|
commitdiff
|
tree
2020-04-28
Rol
a
nd Sc
h
ulz
Fix MSVC 2
0
19
t
est failur
e
s
commit
|
commitdiff
|
tree
2020-04-27
Artem Zhmurov
Fix the remo
v
al
of
C
OM velocity in case
of GPU update
commit
|
commitdiff
|
tree
2020-04-27
Artem Z
h
murov
Move PBC se
t
u
p out
of the launchK
e
rn
e
l(
.
.
.
) in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-04-27
Paul Bau
e
r
F
i
x segmentation fault in do_ds
s
p
commit
|
commitdiff
|
tree
2020-04-25
M
a
rk Abr
a
ham
Move c
o
nfiguration of global head
e
rs
commit
|
commitdiff
|
tree
2020-04-25
Pau
l
Bauer
Fix copyr
i
ght he
a
der
commit
|
commitdiff
|
tree
2020-04-25
Roland
S
ch
u
lz
Fix MSVC 2019 warnings
commit
|
commitdiff
|
tree
2020-04-23
Paul
B
au
e
r
U
s
e branch point als
o
for format a
n
d copyright
check
commit
|
commitdiff
|
tree
2020-04-23
Mar
k
Abraham
Mark HWLOC cmake cache variabl
e
as
a
dvance
d
commit
|
commitdiff
|
tree
2020-04-22
Pascal M
e
rz
M
ake init_
d
ires inde
p
ende
n
t o
f
t_commrec
commit
|
commitdiff
|
tree
2020-04-21
Ma
r
k Abraham
Fix warnings with clan
g
9
commit
|
commitdiff
|
tree
2020-04-20
Artem Zhmurov
Fix the number of
s
teps chec
k
when ch
e
ckpoint
is loaded
commit
|
commitdiff
|
tree
2020-04-20
Paul Bauer
Make te
s
ts check code for w
a
rnings
same as the
main
.
.
.
commit
|
commitdiff
|
tree
2020-04-16
A
r
t
e
m Zhmur
o
v
U
n
ify
C
U
DA and O
p
enCL lo
o
kup-table creation
commit
|
commitdiff
|
tree
2020-04-14
Pascal Me
r
z
Make bo
n
ded in
t
erac
t
ion
c
hecking mo
r
e
robust (modular
.
.
.
commit
|
commitdiff
|
tree
2020-04-13
Mark Abraham
F
i
x
wa
r
nings for no-mpi build
commit
|
commitdiff
|
tree
2020-04-12
Mark Ab
r
a
ham
Re
m
oved unused
varia
b
le in
f
orce table generat
i
o
n
commit
|
commitdiff
|
tree
2020-04-11
Paul Bau
e
r
Ad
d
Im
a
ge for GCC
7 and AM
D
OpenCL
commit
|
commitdiff
|
tree
2020-04-07
Mark Abr
a
ham
Repla
c
e
E
numOption with
E
numerationArrayOption
commit
|
commitdiff
|
tree
2020-04-07
M
.
Eric Irrgang
Prepare Python environments
for G
i
tLab CI p
i
p
e
li
n
e
.
commit
|
commitdiff
|
tree
2020-04-07
Pasc
a
l Merz
Ma
k
e
g
lobal
topology constant in energyO
u
t
put
.
printAnnealing
.
.
.
commit
|
commitdiff
|
tree
2020-04-06
Be
r
k
H
ess
Move forc
e
buffer resizing t
o
mdsetup
commit
|
commitdiff
|
tree
next