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Support ResourceAssignment interface for tMPI library builds.
2020-09-29
M
.
Eric I
r
rgan
g
Supp
o
rt Resource
A
ssignmen
t
interfac
e
for tMPI l
i
b
r
a
r
y
.
.
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irrgang
Allow MPI-enabled clients to provide
t
he
l
i
brary
c
omm
u
nica
t
or
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
E
r
ic
I
rrg
a
ng
Use MpiContextManager to provi
d
e MP
I
c
o
mmu
n
icator
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irrgang
Relocate MpiContextManager
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
E
r
ic Irrgang
Interfa
c
e updates a
l
lowing cl
i
e
n
t to
p
rovide MPI communicator
.
commit
|
commitdiff
|
tree
2020-09-25
An
d
rey Aleksee
n
ko
F
i
x
#
3668
commit
|
commitdiff
|
tree
2020-09-25
P
ascal Merz
R
eplace FramesToCompare
enum by MaxNumFra
m
e
s
commit
|
commitdiff
|
tree
2020-09-25
Mark Abraham
E
n
sure the mod
u
lar simul
a
tor runs only when it should
commit
|
commitdiff
|
tree
2020-09-24
Sz
i
l
á
rd Páll
Improve OpenCL log/
e
rror r
e
porting
commit
|
commitdiff
|
tree
2020-09-23
Andrey Alek
s
eenko
Fix false-positives in checkDevic
e
Buffer for O
p
enC
L
commit
|
commitdiff
|
tree
2020-09-23
Pasc
a
l Merz
Im
p
lement
B
erendsen therm
o
stat
f
or modul
a
r simul
a
tor
commit
|
commitdiff
|
tree
2020-09-22
Mar
k
Abraham
Split mdrun-te
s
t
commit
|
commitdiff
|
tree
2020-09-22
An
d
rey Alekseen
k
o
Draft: Fix compilation
commit
|
commitdiff
|
tree
2020-09-21
Paul Bauer
F
i
x
s
cript buil
d
ing a
l
l CI c
o
ntainers and a
d
d gcov
r
commit
|
commitdiff
|
tree
2020-09-21
Artem Zhmurov
Mo
v
e the message
to the deprEcation-
p
o
l
icy file
commit
|
commitdiff
|
tree
2020-09-18
Pascal M
e
rz
Refactor
v
-rescale
t
hermostat to allow
f
o
r other algorithm
s
commit
|
commitdiff
|
tree
2020-09-18
M
.
Eric Irrg
a
n
g
Improve na
m
ing and docs
.
commit
|
commitdiff
|
tree
2020-09-17
Berk
H
e
ss
Move bNonbonded fl
a
g from
t
_for
c
erec to Simu
l
ationWorkload
commit
|
commitdiff
|
tree
2020-09-15
B
e
rk Hess
Fix t
a
s
k
assignme
n
t with
multiruns
commit
|
commitdiff
|
tree
2020-09-14
Artem Zh
m
urov
Use common dev
i
c
e contex
t
header for
O
penCL
commit
|
commitdiff
|
tree
2020-09-12
Mar
k
Abraham
Fix GPU
d
e
v
ic
e
info b
r
oadcast wi
t
h MPI
commit
|
commitdiff
|
tree
2020-09-11
Pau
l
Bauer
Force use of Python3
in Dox
y
g
en
C
M
a
k
e
F
il
e
s
commit
|
commitdiff
|
tree
2020-09-07
P
a
u
l
Bauer
Fix output string
for GPU support
commit
|
commitdiff
|
tree
2020-08-28
B
er
k
Hess
Add SIMD
version of harmonic b
o
n
d
s
commit
|
commitdiff
|
tree
2020-08-17
Mar
k
Abraham
Al
l
ow simpler use of scripted cont
a
iner b
u
ilds
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Supp
o
rt oneAPI i
n
gitlab CI
commit
|
commitdiff
|
tree
2020-08-17
P
a
u
l
Bauer
R
educe ar
t
ifa
c
t
s
i
ze
commit
|
commitdiff
|
tree
2020-08-14
Berk Hess
Add SIM
D
bond
e
d te
s
t
s an
d
im
p
ro
v
e SIMD
a
ngles(
)
commit
|
commitdiff
|
tree
2020-08-13
Erik Lindahl
CMake SYCL & Intel OpenMP handl
i
ng
commit
|
commitdiff
|
tree
2020-08-12
Mark Abrah
a
m
Revert t
o
CUDA
1
0 image for CI
commit
|
commitdiff
|
tree
2020-08-12
B
erk Hess
Fix virtual site vsiten ind
e
xing bu
g
commit
|
commitdiff
|
tree
2020-08-07
C
h
ristian Blau
Fixed
the mis-f
i
x
commit
|
commitdiff
|
tree
2020-08-06
Mark
Abraham
Keep a
l
l the infra and
t
h
e user happy
commit
|
commitdiff
|
tree
2020-08-04
E
rik Lindahl
Simpl
i
fied unifor
m
G
P
U s
e
lection in
CMake
commit
|
commitdiff
|
tree
2020-08-04
Alan
G
ray
F
ix compila
t
ion issue: pass va
r
i
able of
ex
p
ected type
.
.
.
commit
|
commitdiff
|
tree
2020-07-31
Mark Abra
h
am
Release configs were using a wr
o
n
g
build t
y
pe
commit
|
commitdiff
|
tree
2020-07-31
Mark Abraham
Rele
a
se configs were using a wrong buil
d
type
commit
|
commitdiff
|
tree
2020-07-27
Mark Abraham
Fix warnings in release buil
d
s
commit
|
commitdiff
|
tree
2020-07-27
Mark Abr
a
ham
Fix RDTSCP
handl
i
ng
commit
|
commitdiff
|
tree
2020-07-20
Magn
u
s Lundbo
r
g
Two sets
o
f
c
oeffic
i
e
n
ts for
C
oulomb FEP PME on GPU
commit
|
commitdiff
|
tree
2020-07-18
P
a
scal
Merz
Fol
l
o
w
up to
"
S
e
par
a
te Stat
e
Propa
g
a
torDa
t
a element
.
.
.
commit
|
commitdiff
|
tree
2020-07-15
A
l
ex
e
y Shve
t
sov
Allo
w
t
o
compile
t
em
p
late wi
t
h gmx-
l
agacyapi
e
n
abled
commit
|
commitdiff
|
tree
2020-07-14
Pascal Merz
S
e
parate energy data
a
nd
e
le
m
en
t
commit
|
commitdiff
|
tree
2020-07-11
M
.
Eri
c
Irrgang
Fix libgrom
a
cs CM
a
ke target install syntax
.
commit
|
commitdiff
|
tree
2020-07-11
Christoph Junghans
cmake: export cx
x
standar
d
commit
|
commitdiff
|
tree
2020-07-01
Paul Ba
u
er
Revert "Make ever
y
t
hing r
u
n on Gi
t
lab infrastructure
.
"
commit
|
commitdiff
|
tree
2020-06-27
M
.
Eric Irrg
a
ng
Add missing ABI he
a
der
.
commit
|
commitdiff
|
tree
2020-06-26
ejjord
a
n
In
c
rease
BD ulp t
o
lerance to avoid spur
i
o
us te
s
t failures
commit
|
commitdiff
|
tree
2020-06-24
Rol
a
n
d
Schulz
Fix OpenCL in
s
tall
commit
|
commitdiff
|
tree
2020-06-24
Artem
Zhmu
r
ov
Fix
m
inor nit-picks
commit
|
commitdiff
|
tree
2020-06-23
Mar
k
A
b
raham
WIP: Fini
s
h r
e
mo
v
ing co
m
pile_cpp_as_
c
u
d
a
commit
|
commitdiff
|
tree
2020-06-22
Artem
Z
hmurov
Remove DeviceStream
in
c
l
u
de from GPU traits
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric I
r
r
g
ang
Improv
e
usage of Python logging m
o
d
u
le
.
commit
|
commitdiff
|
tree
2020-06-08
Artem Zh
m
urov
Mov
e
constr
a
ints related logic to con
s
t
r
aints file
commit
|
commitdiff
|
tree
2020-06-08
K
e
v
in Bo
y
d
Repla
c
e nbnxn_buffer_flags
_
t wi
t
h vector
commit
|
commitdiff
|
tree
2020-05-29
Ar
t
em Zhmuro
v
Unify initiali
z
ation of GPU
and CPU SETTLE
commit
|
commitdiff
|
tree
2020-05-26
M
.
E
r
i
c
Irrgang
Normalize gmxapi related relea
s
e-2
0
2
0 job logic
.
commit
|
commitdiff
|
tree
2020-05-25
Erik Lindahl
Fix war
n
in
g
s
o
n llvm
11 compilers
commit
|
commitdiff
|
tree
2020-05-25
Paul Bauer
Fix awk
e
r
ror
in clang-tidy script
commit
|
commitdiff
|
tree
2020-05-24
Paul
Bauer
Add c
o
n
v
ersion from
n
ew to legacy symtab
commit
|
commitdiff
|
tree
2020-05-24
Kevin
B
oyd
Clean up grompp mem
o
ry leaks in rotatio
n
and
p
ull structures
.
commit
|
commitdiff
|
tree
2020-05-24
Paul Baue
r
Avoid parsing of fataler
r
or
.
cpp a
s
lint
f
ailure
commit
|
commitdiff
|
tree
2020-05-24
M
.
Eric
I
rrgang
E
na
b
l
e
M
PI ensemb
l
e testin
g
f
o
r
gm
x
api
.
commit
|
commitdiff
|
tree
2020-05-22
Ar
t
e
m
Z
hm
u
rov
Remove dependence of constraints on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
ric I
r
rgang
Update docker im
a
ge build script
s
fo
r
mas
t
er
b
ra
n
ch
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
Make su
r
e
CI s
c
r
ipt
c
an call /
b
in/env
py
t
hon`
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric
I
rrg
a
ng
Minor clean up to buildall
.
sh
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric
Irr
g
an
g
Allow llv
m
option al
r
eady used in builda
l
l
.
sh s
c
ript
.
commit
|
commitdiff
|
tree
2020-05-13
Paul Bauer
Fix check
source erro
r
pa
r
sing
commit
|
commitdiff
|
tree
2020-05-11
A
r
t
e
m Zhmurov
Unify
C
U
DA and
OpenCL loo
k
up-table creat
i
on
commit
|
commitdiff
|
tree
2020-05-05
A
rtem Zhmu
r
ov
U
n
ify CUDA and OpenCL lookup-table creation
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
F
i
x
cmake err
o
r
: Mixed st
y
le
s
o
f
t
ar
g
et_
l
ink_li
b
rar
i
es
.
.
.
commit
|
commitdiff
|
tree
2020-05-04
A
rtem Zhmuro
v
Unify CU
D
A
a
nd OpenCL lookup-table c
r
e
a
t
i
on
commit
|
commitdiff
|
tree
2020-04-30
ej
j
ordan
A
dd EOF newlin
e
s to eliminate compiler warni
n
gs
commit
|
commitdiff
|
tree
2020-04-30
ejjordan
Rem
o
ve cmake logic t
h
at is outdated by
r
e
quiring
c
make
.
.
.
commit
|
commitdiff
|
tree
2020-04-28
Rol
a
nd
S
chulz
Add clang WA
commit
|
commitdiff
|
tree
2020-04-28
R
o
l
a
nd
Schulz
Fix MS
V
C 2
0
19 test fai
l
ures
commit
|
commitdiff
|
tree
2020-04-27
Artem Zhmurov
Fi
x
t
h
e
r
emoval of COM velocity in case of GPU upda
t
e
commit
|
commitdiff
|
tree
2020-04-27
Artem Zhmur
o
v
Mov
e
PBC
setu
p
out of
t
he lau
n
chKern
e
l(
.
.
.
) in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-04-27
Paul
B
au
e
r
F
i
x segmentation faul
t
i
n do_d
s
sp
commit
|
commitdiff
|
tree
2020-04-25
Mark
A
braham
M
o
ve
configur
a
t
i
o
n of global
h
eaders
commit
|
commitdiff
|
tree
2020-04-25
P
a
ul Bauer
Fix
copyright h
e
ader
commit
|
commitdiff
|
tree
2020-04-25
Rola
n
d Sc
h
ulz
Fix MSVC
2
019 warnings
commit
|
commitdiff
|
tree
2020-04-23
P
a
u
l Ba
u
er
Use br
a
nch point also
f
or
f
or
m
at and copyrig
h
t c
h
eck
commit
|
commitdiff
|
tree
2020-04-23
M
a
r
k Abra
h
am
M
ark HWLOC
c
make
c
ache variable as ad
v
anced
commit
|
commitdiff
|
tree
2020-04-22
Pascal
M
erz
Make init_dir
e
s independent of t_com
m
rec
commit
|
commitdiff
|
tree
2020-04-21
Mark Abr
a
ham
F
i
x warn
i
ngs with clang 9
commit
|
commitdiff
|
tree
2020-04-20
Art
e
m Zhmurov
F
ix the number of steps c
h
eck when
checkpoint is loaded
commit
|
commitdiff
|
tree
2020-04-20
P
aul B
a
uer
M
ake
t
e
sts check code
f
or war
n
ings same as the main
.
.
.
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmurov
Unify CUDA and OpenCL
l
o
okup-table cre
a
tion
commit
|
commitdiff
|
tree
2020-04-14
P
ascal
M
e
r
z
M
ake bond
e
d interact
i
on checking more robust (modular
.
.
.
commit
|
commitdiff
|
tree
2020-04-13
Mar
k
Abr
a
ham
F
ix wa
r
nin
g
s
for no-mpi build
commit
|
commitdiff
|
tree
2020-04-12
M
ar
k
A
b
r
aham
R
emoved unused va
r
iable in force ta
b
le gener
a
t
i
on
commit
|
commitdiff
|
tree
2020-04-11
Paul Bauer
Add
Image for GC
C
7 and AMD OpenCL
commit
|
commitdiff
|
tree
2020-04-07
Mark Abrah
a
m
Replace
E
numOption with EnumerationArrayOpti
o
n
commit
|
commitdiff
|
tree
2020-04-07
M
.
Er
i
c
I
rrgang
P
repare Python env
i
ronments for
G
it
L
ab CI pip
e
l
i
ne
.
commit
|
commitdiff
|
tree
2020-04-07
Pa
s
ca
l
Merz
Make gl
o
bal topol
o
gy constant in energyOutput
.
pri
n
tA
n
nealing
.
.
.
commit
|
commitdiff
|
tree
2020-04-06
Berk
H
ess
Move force bu
f
fer re
s
izin
g
to mdsetup
commit
|
commitdiff
|
tree
2020-04-06
Pascal Merz
M
ake
b
o
nded
i
nterac
t
io
n
c
hecking
mor
e
robust (modular
.
.
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric Irrgang
Improve gmxapi P
y
thon package
d
ependency resol
u
tion
.
commit
|
commitdiff
|
tree
next