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Explicitly destroy PME-PP GPU communication object
2019-10-29
Alan Gra
y
Explicitly destroy PME
-
P
P
GPU communicatio
n
object
commit
|
commitdiff
|
tree
2019-10-28
M
.
Eric
Irrgang
Update bundled pybind
.
commit
|
commitdiff
|
tree
2019-10-27
M
.
Eric Irrgang
F
i
x
C
Make
message t
y
po
.
commit
|
commitdiff
|
tree
2019-10-27
Pascal
Merz
Enab
l
e forced rotation
for
modula
r
s
imulator
commit
|
commitdiff
|
tree
2019-10-23
M
.
Eric Irrgang
Suppress some out
p
u
t
whe
n
sample_restraint
is built
.
.
.
commit
|
commitdiff
|
tree
2019-10-23
Pascal Merz
Ad
a
pt enum to style co
n
v
e
ntion (
m
o
d
ular simulator)
commit
|
commitdiff
|
tree
2019-10-23
Pascal Merz
Sm
a
l
l improvement
to Energ
y
Element
(m
o
dular
s
i
m
ula
t
or)
commit
|
commitdiff
|
tree
2019-10-22
P
a
sc
a
l Merz
F
i
x Do
m
Dec step (modular simulator)
commit
|
commitdiff
|
tree
2019-10-22
Pascal Merz
F
i
x PmeLoadBal
a
nceH
e
l
p
er initialization (m
o
dular simulator)
commit
|
commitdiff
|
tree
2019-10-21
M
.
Eric Irrgang
Add t
r
ajectory o
u
tput to m
d
ru
n
oper
a
ti
o
n
.
commit
|
commitdiff
|
tree
2019-10-18
Berk H
e
ss
Update gro
m
pp
cutoff-
s
ch
e
me warnings
commit
|
commitdiff
|
tree
2019-10-16
Szilá
r
d Páll
Make the wait on nonbonded GPU results conditional
commit
|
commitdiff
|
tree
2019-10-15
M
.
Eric Irrgang
Add generic check
f
or gmxapi
support library to Python
.
.
.
commit
|
commitdiff
|
tree
2019-10-03
M
.
Eric Irrga
n
g
Build gmxapi documen
t
ation in main GR
O
MACS document
a
tio
n
.
commit
|
commitdiff
|
tree
2019-10-02
P
aul
Bauer
F
ix failures
in c
l
a
n
g-
8
nigh
t
ly build
commit
|
commitdiff
|
tree
2019-10-01
P
asc
a
l M
e
r
z
Out
p
ut correct
kinetic at last ste
p
(modul
a
r
simulator)
commit
|
commitdiff
|
tree
2019-09-27
Berk Hess
F
ix
loc
a
t
ion of angle
i
n
v
site figure
commit
|
commitdiff
|
tree
2019-09-27
M
ark
Abraham
Add tests
for editcon
f
file conversion with indexin
g
commit
|
commitdiff
|
tree
2019-09-26
P
a
ul Bau
e
r
Re
v
ert
"
Remove update flag again"
commit
|
commitdiff
|
tree
2019-09-25
Paul Bauer
GROM
A
CS 2020 first b
e
t
a rel
e
a
s
e
commit
|
commitdiff
|
tree
2019-09-25
Mark Abr
a
ham
Fix log file flag out
p
ut
commit
|
commitdiff
|
tree
2019-09-24
Magnus Lun
d
b
o
rg
Add
.
pa
r
t0001
.
to
files from the first
r
un with -noappen
d
.
commit
|
commitdiff
|
tree
2019-09-24
Pau
l
Bau
e
r
Merge
branch release-2019 int
o
m
a
ster
commit
|
commitdiff
|
tree
2019-09-23
C
h
ristian Blau
Grompp error for mismat
c
hin
g
nst for energy
calulation
.
.
.
commit
|
commitdiff
|
tree
2019-09-23
Christian B
l
au
Amendments t
o
density
fit
t
ing manual section
commit
|
commitdiff
|
tree
2019-09-23
Mar
k
Abraham
Fixes to brok
e
n CUDA com
p
iler flags
commit
|
commitdiff
|
tree
2019-09-23
Pascal Merz
Make CheckpointHelper safer and easier to use
commit
|
commitdiff
|
tree
2019-09-18
Christian
Blau
Add mdp opt
i
on docume
n
tation f
o
r density fitti
n
g
.
commit
|
commitdiff
|
tree
2019-09-17
Ber
k
H
ess
Fi
x
todos for update gr
o
ups
commit
|
commitdiff
|
tree
2019-09-17
P
a
scal Me
r
z
Fix m
o
dula
r
simula
t
or
M
PI
bugs
commit
|
commitdiff
|
tree
2019-09-17
Pascal Me
r
z
Make modular
simulator the
d
e
f
ault code pa
t
h
for
m
d
.
.
.
commit
|
commitdiff
|
tree
2019-09-17
Pascal Merz
F
ix force element
commit
|
commitdiff
|
tree
2019-09-17
Pascal Merz
E
n
able checkpointing f
o
r modular simulator
commit
|
commitdiff
|
tree
2019-09-15
M
.
Eric Irrgang
Import gm
x
ap
i
d
ocs to ma
i
n GROMACS docs
d
irectory
.
commit
|
commitdiff
|
tree
2019-09-13
Pa
u
l
Bauer
A
dd
l
ist of un
s
uppo
r
t
e
d fu
n
c
tions i
n
2020
commit
|
commitdiff
|
tree
2019-09-13
Berk Hess
A
dd nbnx
m
kernel benchmark tool
commit
|
commitdiff
|
tree
2019-09-12
Berk Hess
Updated m
d
p documentation for grou
p
scheme removal
commit
|
commitdiff
|
tree
2019-09-12
Christian Blau
Manual e
n
tr
y
for
density guided s
i
mulations
commit
|
commitdiff
|
tree
2019-09-12
E
r
ik Lindah
l
A
dded
SIMD cbrt and in
v
c
b
rt
functions
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Disable fa
l
se p
o
si
t
ive warning in ICC and MSVC
commit
|
commitdiff
|
tree
2019-09-10
Magnus Lundborg
More
te
m
plating of gmx_nb_
f
ree_energ
y
_
k
e
rnel()
commit
|
commitdiff
|
tree
2019-09-10
Szil
á
rd Páll
Eliminate raw f
o
r
ce
flags
i
n
do
_
fo
r
ce
_
lowleve
l
()
commit
|
commitdiff
|
tree
2019-09-10
Mark
A
braham
Use
mo
r
e RAII semantics wi
t
h t_commrec
commit
|
commitdiff
|
tree
2019-09-09
B
erk Hess
Extract Car
t
e
sian
d
a
ta fr
o
m
DDRankSetup
commit
|
commitdiff
|
tree
2019-09-09
Chr
i
stian Blau
Ad
d
in
g
eve
r
y
N
-steps option to dens
i
t
yfit
t
ing
commit
|
commitdiff
|
tree
2019-09-04
Szilár
d
Páll
Cen
t
ralize more MD
/
fo
r
c
e
s
hedule
f
lags
commit
|
commitdiff
|
tree
2019-09-02
B
e
rk Hess
Fix i
n
correct rvdw on GPU
w
ith rvdw<rcou
l
omb
commit
|
commitdiff
|
tree
2019-08-30
Chris
t
ian
B
la
u
Con
s
tructing l
o
cal at
o
m s
e
ts
fo
r
d
e
nsity
fitt
i
ng
commit
|
commitdiff
|
tree
2019-08-30
Mark Abraham
Fix build matr
i
ces
commit
|
commitdiff
|
tree
2019-08-29
Erik Lindahl
S
o
me quotes
I
bumped
into last w
e
ek
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
Hav
e
s
e
l
e
ctions available
f
o
r
m
d
run
o
nly
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
I
mpr
o
ve
d
usa
b
il
i
ty of grompp by rejecting more invalid
.
.
.
commit
|
commitdiff
|
tree
2019-08-26
M
a
rk Abraham
Make FE
P
reru
n
t
est
s
cover the intended
l
am
b
da
space
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraham
Fix pairlist bug
commit
|
commitdiff
|
tree
2019-08-23
Erik Lin
d
ahl
Default to AVX2
_
2
56 SIMD for Zen2
commit
|
commitdiff
|
tree
2019-08-22
M
a
rk
A
b
raha
m
Fix
r
e
l
ease matrix
commit
|
commitdiff
|
tree
2019-08-06
M
.
Eric Irrgang
Convert t
e
st infrastructure tar
g
ets to s
t
at
i
c library
.
.
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
Eric Irrgang
Add libgromacs depe
n
den
c
y
to gpu_utilste
s
t_cuda
ta
r
g
e
t
.
commit
|
commitdiff
|
tree
2019-08-06
Mark A
b
ra
h
am
Fix for MSVC+C
U
D
A
commit
|
commitdiff
|
tree
2019-08-02
B
erk
H
es
s
M
a
de
gmx disre work
w
ith non-consecutively
labeled
.
.
.
commit
|
commitdiff
|
tree
2019-08-02
Pascal Merz
Introduce Simulator base
cl
a
s
s
commit
|
commitdiff
|
tree
2019-08-02
M
.
Er
i
c Irrgang
Redu
c
e c
o
nflicts with ext
e
rnal
g
oogl
e
test
f
ile
s
.
commit
|
commitdiff
|
tree
2019-07-23
Ma
r
k Abraham
Update
de
v
eloper guide
commit
|
commitdiff
|
tree
2019-07-11
Mark Abraha
m
Fix pre-submit b
u
il
d
m
atr
i
x and
d
e
s
cription
commit
|
commitdiff
|
tree
2019-07-11
Ke
v
in Boyd
Use
const views i
n
m
a
trix
det
e
r
mi
n
ant calc
u
lation
commit
|
commitdiff
|
tree
2019-07-11
K
evin Bo
y
d
Add
t
ra
c
e funct
i
onality to 3x3 matric
e
s
commit
|
commitdiff
|
tree
2019-07-11
Pascal Merz
G
e
t rid of clang-
t
i
d
y
warni
n
g in do_md/rerun/mimic
commit
|
commitdiff
|
tree
2019-07-11
Pascal Merz
Re
m
ove
d
ependenc
e
of c
o
mpute_globals on t_state
commit
|
commitdiff
|
tree
2019-07-11
Pa
s
ca
l
Mer
z
Ma
k
e r
e
lax_shell_flexcon independent of t_sta
t
e
commit
|
commitdiff
|
tree
2019-07-11
K
e
vin Boyd
Clean up gmx
solvate
commit
|
commitdiff
|
tree
2019-07-10
K
e
vin
B
oyd
Add
impli
c
it conversion of mdspan-containing types
.
.
.
commit
|
commitdiff
|
tree
2019-07-10
M
.
Eric Irrg
a
ng
gmxapi Py
t
hon package docu
m
entation layout
.
commit
|
commitdiff
|
tree
2019-07-09
Paul
Bauer
Fix l
i
nk
t
o acpype repository
commit
|
commitdiff
|
tree
2019-07-09
Paul Bau
e
r
Fix postsub
m
it
commit
|
commitdiff
|
tree
2019-07-08
Paul Bauer
Fix
i
ssues found
by clang-tidy 7
commit
|
commitdiff
|
tree
2019-07-08
M
a
rk Ab
r
aham
Fi
x
hwloc and sphi
n
x d
e
tection
commit
|
commitdiff
|
tree
2019-07-08
Mark Abraham
Te
s
t specif
i
c
h
wloc ver
s
ions
commit
|
commitdiff
|
tree
2019-07-05
M
ark Abraham
Improve tests
of index blo
c
k const
r
uctio
n
commit
|
commitdiff
|
tree
2019-07-04
Mark Abraham
Fix clang
-
t
i
dy-7 issues
commit
|
commitdiff
|
tree
2019-07-02
K
e
vin
B
oyd
Add mdspan basic e
l
em
e
ntwise math
commit
|
commitdiff
|
tree
2019-07-02
M
.
Eric Irrgang
Up
d
at
e
gmxapi test fixtur
e
s
.
commit
|
commitdiff
|
tree
2019-07-02
P
a
ul
Bauer
Fix
bug in gmx xpm2ps
commit
|
commitdiff
|
tree
2019-06-27
Szil
á
rd Páll
Remo
v
e
alre
a
dy resolved po
s
t-s
u
bmit matrix TODO
commit
|
commitdiff
|
tree
2019-06-24
Szilárd Páll
Only use AVX512 i
n
own-FF
T
W if GROMACS also uses
it
commit
|
commitdiff
|
tree
2019-06-24
Pascal Merz
Make global top
o
logy con
s
tant in
t
rajectory w
r
itin
g
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
Pre
p
are
for 2019
.
4
commit
|
commitdiff
|
tree
2019-06-14
P
aul B
a
uer
Version 201
9
.
3
commit
|
commitdiff
|
tree
2019-06-14
P
aul B
a
uer
Merge branch
release-20
1
8 i
n
t
o
release-2019
commit
|
commitdiff
|
tree
2019-06-12
Paul
Ba
u
e
r
Fix
q
s
o
r
t
not bei
n
g defined on App
l
e Clang
commit
|
commitdiff
|
tree
2019-06-11
Pa
u
l Bauer
Exten
d
information for gmxcpp
s
yntax e
r
r
or
.
commit
|
commitdiff
|
tree
2019-05-29
Paul Bauer
Version 2018
.
7
commit
|
commitdiff
|
tree
2019-05-27
Berk Hess
W
o
r
k
around gc
c
7 av
x
512
b
ug
commit
|
commitdiff
|
tree
2019-05-27
P
au
l
Bauer
Add
m
ore inf
o
for wrong line endings
commit
|
commitdiff
|
tree
2019-05-24
P
a
ul
B
a
u
er
Fix m
e
m
b
r
ane
embed
d
ing
commit
|
commitdiff
|
tree
2019-05-23
M
a
r
k
Abraham
Revert "
F
ixed dvdlambda for SHAKE
+ FE"
commit
|
commitdiff
|
tree
2019-05-23
Pau
l
Bauer
Ad
d
check fo
r
a
l
locating
too many interactions
commit
|
commitdiff
|
tree
2019-05-13
Ar
t
e
m
Z
h
murov
Clarify
t
he Energ
y
Output I
commit
|
commitdiff
|
tree
2019-05-13
Paul Ba
u
er
Prepare
for 2018
.
7
commit
|
commitdiff
|
tree
2019-05-07
Mark
A
braham
Provide better help for using libc++
commit
|
commitdiff
|
tree
2019-05-06
Artem Zhmurov
Fixing minor memory is
s
ues in MDLib
commit
|
commitdiff
|
tree
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