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Stop testing that hwloc cache-size detection works properly
2019-11-16
Mark Abr
a
ha
m
Stop testin
g
that
hwloc cache-siz
e
detecti
o
n works
.
.
.
commit
|
commitdiff
|
tree
2019-11-14
Paul Bauer
Fix
f
ormatt
i
ng
e
rror
commit
|
commitdiff
|
tree
2019-11-13
Erik
Lindahl
Updated phys
i
c
a
l
constants to COD
A
TA 2018
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eric Irrgang
Achiev
e
gmxa
p
i
fr15
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eric Irrg
a
ng
Updates to gmxapi FR15
a
c
ceptan
c
e test
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
E
ric
Irrga
n
g
Update
n
otes and tests r
e
garding
g
mxa
p
i
accep
t
a
n
c
e
.
.
.
commit
|
commitdiff
|
tree
2019-11-09
A
l
an Gray
Modernize naming in GPU buffer
ops kernels
commit
|
commitdiff
|
tree
2019-11-09
ejjordan
Fix
mdp parameter han
d
ling in md
r
un
tests
commit
|
commitdiff
|
tree
2019-11-08
M
.
Eric Irrgang
Fix bug
i
ntroduced by clang-fo
r
ma
t
ref
o
r
mat
.
commit
|
commitdiff
|
tree
2019-11-07
Paul
Bauer
Apply
clang-format to so
u
rce tre
e
commit
|
commitdiff
|
tree
2019-11-06
Erik Lindahl
Work
a
r
ound brok
e
n
App
l
e compilers i
n
M
ac OS 1
0
.
15
commit
|
commitdiff
|
tree
2019-11-04
M
.
Er
i
c Irrgang
Update gm
x
api Python
d
o
c
u
m
entation ins
t
ructions
.
commit
|
commitdiff
|
tree
2019-11-03
M
.
Eric Irrgang
Update Sphinx l
i
nk
.
commit
|
commitdiff
|
tree
2019-11-03
M
.
E
ric I
r
r
g
ang
F
i
x typos
.
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
Secon
d
beta
r
e
lease
o
f GRO
M
A
C
S
202
0
commit
|
commitdiff
|
tree
2019-11-01
Christ
i
an
Blau
Fix cross-corr
e
lati
o
n cal
c
u
lation in
s
ta
b
ility
commit
|
commitdiff
|
tree
2019-11-01
Sz
i
lárd Páll
Rename reference
c
hecksum generating target
commit
|
commitdiff
|
tree
2019-11-01
Szil
á
rd Páll
Use "-" in ch
e
cksum-r
e
lated ve
r
si
o
n suffix
commit
|
commitdiff
|
tree
2019-11-01
Szilárd Pál
l
I
mprove
workload data str
u
cture
s
' do
c
s
commit
|
commitdiff
|
tree
2019-11-01
Alan
G
ray
Remo
v
e energy step de
p
endence
o
n GPU force buffer ops
commit
|
commitdiff
|
tree
2019-11-01
Berk Hess
A
dd haveEwaldSurfaceCon
t
r
i
bution to Simulat
i
onWor
k
load
commit
|
commitdiff
|
tree
2019-11-01
M
.
Eric Irrga
n
g
N
ormali
z
e s
a
mple
_
res
t
raint
ta
r
get
n
ames
.
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
Pre
p
are
f
or 2020 b
e
t
a
2
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
Add
validation o
f
tarball builds
commit
|
commitdiff
|
tree
2019-10-31
M
.
E
r
ic Irrgang
Allow validation of the generated CMake toolchain fi
l
e
.
commit
|
commitdiff
|
tree
2019-10-31
Paul Bauer
U
s
e
type of ex
p
lici
t
size in i
n
memoryserializer
commit
|
commitdiff
|
tree
2019-10-29
Pasc
a
l M
e
rz
Fi
x
compatibilit
y
check of modular sim
u
lator
commit
|
commitdiff
|
tree
2019-10-29
Berk Hes
s
Add mdrun GPU update documenta
t
ion
commit
|
commitdiff
|
tree
2019-10-29
Berk Hess
Fix E
w
ald d
i
pole correction
wit
h
GPU update
commit
|
commitdiff
|
tree
2019-10-29
Paul Bauer
Merge "
M
erge branch 're
l
ease-2019' into mast
e
r"
commit
|
commitdiff
|
tree
2019-10-29
Paul
Baue
r
Merg
e
br
a
nch 'release-2019' i
n
to master
commit
|
commitdiff
|
tree
2019-10-29
Ala
n
G
ray
Explicitly des
t
roy PME
-
PP
G
P
U
communication obje
c
t
commit
|
commitdiff
|
tree
2019-10-28
M
.
Er
i
c Irr
g
ang
Update bundled py
b
ind
.
commit
|
commitdiff
|
tree
2019-10-27
M
.
Eric Irrgang
Fix
CMake me
s
sage typo
.
commit
|
commitdiff
|
tree
2019-10-27
P
a
s
c
al Merz
E
nable forced
rotation
for modular simulator
commit
|
commitdiff
|
tree
2019-10-23
M
.
Eric Irr
g
ang
Suppress
s
o
m
e output w
h
en sample_restraint is built
.
.
.
commit
|
commitdiff
|
tree
2019-10-23
Pascal Merz
Adap
t
enum to style convention
(
mod
u
lar simulato
r
)
commit
|
commitdiff
|
tree
2019-10-23
Pascal Merz
S
m
a
l
l improvement to EnergyElement (modular simulator
)
commit
|
commitdiff
|
tree
2019-10-22
Pascal Merz
Fi
x
DomDec step
(
modul
a
r sim
u
la
t
or)
commit
|
commitdiff
|
tree
2019-10-22
Pascal Merz
Fix PmeLo
a
dB
a
lanceHelper
init
i
al
i
zat
i
on (modular simul
a
tor)
commit
|
commitdiff
|
tree
2019-10-21
M
.
Eric Irrgang
Add t
r
a
j
ectory output to mdru
n
operat
i
on
.
commit
|
commitdiff
|
tree
2019-10-18
Berk Hess
Update grompp
cutoff-sc
h
eme
w
arnings
commit
|
commitdiff
|
tree
2019-10-16
Szil
á
rd
P
á
l
l
Make
the wait on
n
onbonded
G
PU re
s
ults
c
onditio
n
al
commit
|
commitdiff
|
tree
2019-10-15
M
.
Eri
c
Irrg
a
n
g
Add generic chec
k
for gmxapi su
p
port library to Python
.
.
.
commit
|
commitdiff
|
tree
2019-10-09
Berk
Hess
Incr
e
ase spc minimization
test t
o
l
e
ran
c
e
commit
|
commitdiff
|
tree
2019-10-09
Berk
Hess
Fix random
energy and vi
r
i
al with PME on GPU on a PME
.
.
.
commit
|
commitdiff
|
tree
2019-10-03
M
.
Eric Irrgang
Build
g
mxap
i
documen
t
ati
o
n in m
a
in GRO
M
A
C
S docume
n
ta
t
ion
.
commit
|
commitdiff
|
tree
2019-10-02
Paul Bauer
F
i
x failures in clang
-
8
nightly build
commit
|
commitdiff
|
tree
2019-10-02
P
a
u
l
B
auer
P
repare for 2019
.
5
commit
|
commitdiff
|
tree
2019-10-02
P
a
ul Bauer
GR
O
MACS version
2
019
.
4
commit
|
commitdiff
|
tree
2019-10-01
Berk
Hess
Always output correct kinetic at last step
commit
|
commitdiff
|
tree
2019-10-01
Pa
s
cal Merz
Outp
u
t c
o
rre
c
t kinet
i
c at las
t
st
e
p (m
o
dular simulator)
commit
|
commitdiff
|
tree
2019-09-27
Berk Hess
Fix location of ang
l
e in vsite figur
e
commit
|
commitdiff
|
tree
2019-09-27
Mark
Abraham
A
dd t
e
sts for editc
o
n
f
file conversion with i
n
de
x
ing
commit
|
commitdiff
|
tree
2019-09-26
Paul Bauer
Revert
"
Re
m
o
v
e update flag again"
commit
|
commitdiff
|
tree
2019-09-25
Paul Bauer
GROMA
C
S
2
020 first
b
e
ta
r
elease
commit
|
commitdiff
|
tree
2019-09-25
Mark Ab
r
aham
Fix l
o
g
file flag output
commit
|
commitdiff
|
tree
2019-09-24
Magnus Lundborg
Add
.
part00
0
1
.
t
o
files from the first
run with -noappend
.
commit
|
commitdiff
|
tree
2019-09-24
Paul Bau
e
r
Mer
g
e branch release-2019 into mast
e
r
commit
|
commitdiff
|
tree
2019-09-23
Christian B
l
au
Grompp e
r
r
or
f
or mismatching nst for energy calulation
.
.
.
commit
|
commitdiff
|
tree
2019-09-23
Christia
n
Blau
Amendments
t
o
d
ensity f
i
t
t
ing
manual sect
i
o
n
commit
|
commitdiff
|
tree
2019-09-23
Mark Abraha
m
F
i
xes to broken CUDA co
m
piler flags
commit
|
commitdiff
|
tree
2019-09-23
P
ascal Me
r
z
Make CheckpointHel
p
er safer and easi
e
r
to use
commit
|
commitdiff
|
tree
2019-09-18
C
h
ristian Blau
Add mdp opt
i
on documentati
o
n for dens
i
ty fitti
n
g
.
commit
|
commitdiff
|
tree
2019-09-17
Berk Hess
Fix todos f
o
r update grou
p
s
commit
|
commitdiff
|
tree
2019-09-17
Pa
s
cal Me
r
z
F
ix modular simulator MPI bu
g
s
commit
|
commitdiff
|
tree
2019-09-17
Pascal Merz
Make modu
l
ar si
m
ulator the
de
f
a
ul
t
code path f
o
r md
.
.
.
commit
|
commitdiff
|
tree
2019-09-17
Pascal
M
erz
Fix
f
orc
e
ele
m
e
n
t
commit
|
commitdiff
|
tree
2019-09-17
Pascal Merz
Enable checkpointing fo
r
m
o
dular simulat
o
r
commit
|
commitdiff
|
tree
2019-09-15
M
.
Er
i
c Irrgang
I
mport
gmxapi docs to main GROMA
C
S docs di
r
e
ctory
.
commit
|
commitdiff
|
tree
2019-09-13
Paul B
a
uer
Add list of
u
nsupported func
t
ions in 2020
commit
|
commitdiff
|
tree
2019-09-13
Berk
Hess
Add nbnxm kern
e
l benchmark
tool
commit
|
commitdiff
|
tree
2019-09-12
Berk
Hess
Updated
m
d
p
d
o
cumentation for
g
roup scheme removal
commit
|
commitdiff
|
tree
2019-09-12
Chr
i
stian
B
l
au
Manual e
n
try for density guid
e
d s
i
mu
l
a
t
ions
commit
|
commitdiff
|
tree
2019-09-12
Erik Lin
d
ahl
Ad
d
ed SIMD
cbrt and
invcbrt functions
commit
|
commitdiff
|
tree
2019-09-11
Paul B
a
uer
Dis
a
b
l
e
f
a
lse positive wa
r
ning in ICC and
MSVC
commit
|
commitdiff
|
tree
2019-09-10
Ma
g
nus L
u
n
d
bo
r
g
More temp
l
ating of gmx_n
b
_free_energy_kerne
l
()
commit
|
commitdiff
|
tree
2019-09-10
S
zilár
d
Páll
El
i
minate r
a
w
f
o
rce flags
i
n do_force_low
l
ev
e
l()
commit
|
commitdiff
|
tree
2019-09-10
Mark Abr
a
ham
Use more RA
I
I semantics with t_com
m
rec
commit
|
commitdiff
|
tree
2019-09-09
Berk Hess
Extract Carte
s
i
a
n data fr
o
m
D
DRankSetup
commit
|
commitdiff
|
tree
2019-09-09
C
hristian Blau
Addi
n
g
e
very
N
-
st
e
ps
o
p
ti
o
n t
o
densit
y
fitting
commit
|
commitdiff
|
tree
2019-09-04
S
zilárd
Páll
Centralize mor
e
MD/force shedule
f
lags
commit
|
commitdiff
|
tree
2019-09-02
Be
r
k
Hess
Fix incorrect
r
vdw on G
P
U
w
ith rvdw<r
c
oulomb
commit
|
commitdiff
|
tree
2019-08-30
Christian Bl
a
u
Constructing lo
c
al ato
m
sets for density fi
t
tin
g
commit
|
commitdiff
|
tree
2019-08-30
Mark Abraha
m
Fix build matrices
commit
|
commitdiff
|
tree
2019-08-29
Erik Lindahl
So
m
e
q
uot
e
s I bumped into last week
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
Have selec
t
ions available for mdrun only
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
Improved usability of
grompp
by reje
c
ting more
i
n
v
a
lid
.
.
.
commit
|
commitdiff
|
tree
2019-08-26
M
a
rk Abra
h
am
Ma
k
e
F
E
P rerun
t
e
sts
cover th
e
inte
n
ded lambda space
commit
|
commitdiff
|
tree
2019-08-26
Mark
A
braha
m
Fix pairlist b
u
g
commit
|
commitdiff
|
tree
2019-08-23
Er
i
k Lindahl
Default to
AVX2_256 SIMD for Zen
2
commit
|
commitdiff
|
tree
2019-08-22
Mark Abr
a
ham
F
ix release m
a
tri
x
commit
|
commitdiff
|
tree
2019-08-06
M
.
Eric Irrgang
Convert test in
f
r
astru
c
ture targets to st
a
tic
library
.
.
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
Eric Irrgang
A
dd
l
ibgromac
s
depend
e
ncy to gpu_utilstest_cuda targ
e
t
.
commit
|
commitdiff
|
tree
2019-08-06
Mark Abraham
F
i
x for MSVC+CUDA
commit
|
commitdiff
|
tree
2019-08-02
Berk Hess
Made
g
mx disre work with non-consecutively l
a
bel
e
d
.
.
.
commit
|
commitdiff
|
tree
2019-08-02
P
asc
a
l Merz
Introduce S
i
m
ulat
o
r
b
ase class
commit
|
commitdiff
|
tree
2019-08-02
M
.
Eric Irrgang
R
e
duce conflic
t
s
w
ith extern
a
l google
t
est files
.
commit
|
commitdiff
|
tree
2019-07-23
Mark Abraham
Update de
v
e
loper guide
commit
|
commitdiff
|
tree
2019-07-11
Mark A
b
raham
F
i
x pre-submit
b
ui
l
d ma
t
r
ix
a
nd desc
r
iption
commit
|
commitdiff
|
tree
next