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Cleaning up the GPU bonded kernel
2019-06-30
Magnus
Lundborg
Cl
e
aning up the GPU bonded kernel
commit
|
commitdiff
|
tree
2019-06-20
P
a
u
l Bauer
Use ISerializer f
o
r TPR file IO
commit
|
commitdiff
|
tree
2019-06-20
Berk H
e
ss
Temp
l
ate free-energy kernel
o
n soft-core
commit
|
commitdiff
|
tree
2019-06-20
Christian Bla
u
Ad
d
B
a
sicV
e
ctor sc
a
ling, max
,
min and toIvec
commit
|
commitdiff
|
tree
2019-06-19
Berk He
s
s
Refa
c
to
r
PME atom
h
andling
commit
|
commitdiff
|
tree
2019-06-19
Paul Ba
u
er
S
plit tpr
h
ea
d
er
reading reading from tpr bod
y
commit
|
commitdiff
|
tree
2019-06-19
Berk Hess
R
e
moved unused
c
ode paths
in the NB FE kernel
commit
|
commitdiff
|
tree
2019-06-18
Paul B
a
uer
Fix
gmx dump
commit
|
commitdiff
|
tree
2019-06-18
Mark Abraham
Move co
d
e
h
andling
mdrun -g
p
u_id to task
a
ssignme
n
t
.
.
.
commit
|
commitdiff
|
tree
2019-06-18
Berk Hess
Make forcerec
c
onst in dispatchNonbondedK
e
rnel()
commit
|
commitdiff
|
tree
2019-06-18
Christian
B
lau
Mrc
format hea
d
er to lattice coordinate transform
commit
|
commitdiff
|
tree
2019-06-18
C
hristian Blau
Den
s
ity similarity m
e
asure and
g
radient
commit
|
commitdiff
|
tree
2019-06-18
M
.
Er
i
c Irrgang
Reduce docker imag
e
siz
e
for gmxap
i
CI
.
commit
|
commitdiff
|
tree
2019-06-18
Art
e
m Zhmurov
Bug fix: C
o
nstrain
t
s
t
e
sts are not instantiated with
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
Ma
r
k Abraham
Fix pygmen
t
s dete
c
tion
for sphinx
for docs
b
uild
commit
|
commitdiff
|
tree
2019-06-11
Mark Abr
a
ham
Use
R
A
I
I
a
p
pro
a
ches fo
r
hardware info
r
mat
i
on
detection
commit
|
commitdiff
|
tree
2019-06-11
Mark Ab
r
aham
Cle
a
n u
p
multisim, communication,
and REMD code
commit
|
commitdiff
|
tree
2019-05-29
Szilárd Páll
T
e
m
plat
e
x buffer ops call o
n
whether
G
PU
i
s used
commit
|
commitdiff
|
tree
2019-05-27
P
asc
a
l Merz
Clean up renamed sim
u
lator
.
h file
commit
|
commitdiff
|
tree
2019-05-25
P
a
s
cal Merz
Rem
o
v
e dependence of mdout
f
_write_to_traje
c
tory_files
.
.
.
commit
|
commitdiff
|
tree
2019-05-25
Pa
s
cal M
e
rz
R
e
name Integrator class
commit
|
commitdiff
|
tree
2019-05-24
Artem
Z
hmurov
Clar
i
fy the EnergyOutput III
commit
|
commitdiff
|
tree
2019-05-24
Artem
Zhmurov
Clarify the E
n
ergyOutput II
commit
|
commitdiff
|
tree
2019-05-24
M
a
rk Abrah
a
m
R
eorder co
d
e before t
h
read-MPI spaw
n
s threads
commit
|
commitdiff
|
tree
2019-05-23
Szilárd Páll
Fix mulit
p
le
l
i
nk refs in dev-manual
commit
|
commitdiff
|
tree
2019-05-23
M
a
rk Abraham
Teach ArrayRef
W
i
t
hPadding to make a const fla
v
our
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
Rewri
t
e
s
t
a
rt
i
ng
behavior
commit
|
commitdiff
|
tree
2019-05-22
Mark A
b
r
aham
Introduce tri-state enu
m
s for resta
r
ts
commit
|
commitdiff
|
tree
2019-05-22
Alan
G
ray
Pi
n
X bu
f
fer with DD and us
e
proper
a
bstract
i
on in
.
.
.
commit
|
commitdiff
|
tree
2019-05-22
Jinke Fan
Ad
d
support for Hygon Dhyan
a
proce
s
so
r
commit
|
commitdiff
|
tree
2019-05-22
M
ark Ab
r
aham
Move functionality
to m
d
ru
n
util
i
ty
commit
|
commitdiff
|
tree
2019-05-16
Erik
L
i
n
dahl
Ad
d
ed
more quotes
commit
|
commitdiff
|
tree
2019-05-14
Mark Ab
r
aham
Update infrastructure needed f
o
r restart rewrite
commit
|
commitdiff
|
tree
2019-05-10
Paul
B
auer
Remove more manual memory manag
e
men
t
commit
|
commitdiff
|
tree
2019-05-09
M
.
Eric Irrgang
More Python testing infrastructure for gm
x
ap
i
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
Er
i
c Irrgan
g
Add gmxapi
.
_log
g
ing s
u
bm
o
dule
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
Eric Ir
r
gang
Up
d
ate
I
/O handling in gmxapi
.
comma
n
dline
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
Eric Irr
g
ang
Exp
a
nd gmxapi
.
operatio
n
tools to su
p
port
t
h
e data flow
.
.
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
Eric Irrgang
Fix fo
r
mattin
g
and
t
y
pos
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
Eric
I
r
rgang
S
uppor
t
b
as
i
c command line
w
r
apper
i
n
g
mxapi
commit
|
commitdiff
|
tree
2019-05-03
Ma
r
k Ab
r
aha
m
More tests for how mdrun -c
p
i
r
e
starts handle files
commit
|
commitdiff
|
tree
2019-05-03
Paul B
a
uer
A
d
d outputadapt
e
r
s
(2/3)
commit
|
commitdiff
|
tree
2019-05-02
Paul
B
aue
r
Add outp
u
ta
d
apt
e
rs (1
/
3
)
commit
|
commitdiff
|
tree
2019-05-02
M
.
Er
i
c Ir
r
gang
Infrastr
u
cture updates for
dependent c
h
anges
.
commit
|
commitdiff
|
tree
2019-05-02
Paul Bauer
A
d
d builder
f
or Trajectory
F
i
l
eWriter
commit
|
commitdiff
|
tree
2019-05-02
Berk Hess
Chan
g
e
n
bnxm FEP
p
ointer to uni
q
ue_p
t
r
commit
|
commitdiff
|
tree
2019-05-02
M
ark Abraham
En
h
a
n
ce p
a
t
h
search functions
commit
|
commitdiff
|
tree
2019-04-30
Mark Abraha
m
Test the output
o
f "gmx mdr
u
n help"
commit
|
commitdiff
|
tree
2019-04-27
Christi
a
n Blau
mrc
d
ensity map
readin
g
/
w
ri
t
ing
commit
|
commitdiff
|
tree
2019-04-27
Christian Blau
Thr
e
e dimensional c
o
ordiante transformation
.
commit
|
commitdiff
|
tree
2019-04-26
Paul Ba
u
er
Add C++ coordinate f
i
le writing
met
h
od
.
commit
|
commitdiff
|
tree
2019-04-25
C
h
ristian Bla
u
density
fitting f
o
rces
commit
|
commitdiff
|
tree
2019-04-25
Paul Bauer
A
d
d In
t
erf
a
ce to change coordina
t
e
f
ile info
commit
|
commitdiff
|
tree
2019-04-25
Mar
k
Abrah
a
m
U
p
date style g
u
ide about class enums
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraham
Clarify pushing of
i
nteraction types
commit
|
commitdiff
|
tree
2019-04-18
Ber
k
Hess
R
emove nbnx
m
kerne
l
type
f
rom pairlist
generat
i
on
commit
|
commitdiff
|
tree
2019-04-18
Berk
H
ess
Rem
o
ve charge groups from domdec a
n
d lo
c
altop
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraham
Crea
t
e
gmx::comp
a
t::optional
commit
|
commitdiff
|
tree
2019-04-17
Pau
l
Bauer
Enable p
r
int
i
ng of known
i
ssues in
c
o
mmand
l
ine
commit
|
commitdiff
|
tree
2019-04-17
Mar
k
Abra
h
am
F
i
x pos
t
-submit
commit
|
commitdiff
|
tree
2019-04-17
B
e
r
k Hess
Redu
c
e nbnxm CPU kernel ar
g
uments
commit
|
commitdiff
|
tree
2019-04-17
Berk Hess
Simpl
i
fy nb
n
x
m
shi
f
t fo
r
ce handlin
g
commit
|
commitdiff
|
tree
2019-04-16
Szi
l
árd Páll
Mo
v
e
f
unc
t
ions op
e
r
ating on enerdata out of force
.
cpp
commit
|
commitdiff
|
tree
2019-04-16
Berk
Hess
Simplify nbnxm buffer clearin
g
commit
|
commitdiff
|
tree
2019-04-16
B
erk H
e
ss
Remove RF_excl_corr
e
ctio
n
()
commit
|
commitdiff
|
tree
2019-04-16
Szilárd Páll
Re
m
ov
e
"coarse load ba
l
ancin
g
vars" from forcer
e
c
commit
|
commitdiff
|
tree
2019-04-16
Paul Bauer
Refactor
t_pind
e
x
commit
|
commitdiff
|
tree
2019-04-16
Mark Abraham
Re
m
oved mdrun -gcom
commit
|
commitdiff
|
tree
2019-04-16
Artem Zhmurov
Fix fo
r
th
e
memory acc
e
ss error in con
s
traints test
.
commit
|
commitdiff
|
tree
2019-04-10
Mark Abra
h
am
Start
m
a
ki
n
g
I
MD and swap model IMDModule
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Reuse rvecs_di
f
fe
r
in Intera
c
tiveMD module
commit
|
commitdiff
|
tree
2019-04-10
Mark Ab
r
aha
m
Make ImdSess
i
o
n
into
a
Pimp
l
-ed
c
l
ass with fac
t
ory
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraha
m
Re
f
o
r
m IMD module
commit
|
commitdiff
|
tree
2019-04-09
M
.
Eric Irrgang
gm
x
ap
i
2019 Q1/Q2 p
r
oject roadm
a
p
.
commit
|
commitdiff
|
tree
2019-04-07
Pa
u
l Bauer
Remove t_topology from two preproce
s
s tools
commit
|
commitdiff
|
tree
2019-04-05
Chr
i
stian B
l
au
densityfitti
n
g
-
MDModu
l
e declaratio
n
commit
|
commitdiff
|
tree
2019-04-05
Szilá
r
d
Pál
l
R
e
v
ert
"
T
empo
r
arily dis
a
ble
A
RM HP
C
co
m
p
i
ler in
p
ost
.
.
.
commit
|
commitdiff
|
tree
2019-04-04
Paul
B
auer
U
pdat
e
developer guide for ch
a
nges to Gerrit
commit
|
commitdiff
|
tree
2019-04-03
Mark Abra
h
a
m
Initial
deactivation of group
scheme
.
commit
|
commitdiff
|
tree
2019-04-02
Paul Bauer
Refact
o
r g
p
p_bond_a
t
omtype
commit
|
commitdiff
|
tree
2019-04-02
Paul
Bauer
Add std:
:
string case in
s
ensit
i
ve c
o
mp
a
re
commit
|
commitdiff
|
tree
2019-04-02
Paul Ba
u
er
Refactor gmx
_
group_t to Simulati
o
nAtomGr
o
ups
commit
|
commitdiff
|
tree
2019-04-02
P
aul Bauer
F
i
x simulated ann
e
alin
g
and
a
dd test
commit
|
commitdiff
|
tree
2019-04-02
Sz
i
l
á
r
d
Pá
l
l
Temp
o
rarily
d
is
a
ble
A
R
M
HPC comp
i
ler
in post-s
u
bmit
commit
|
commitdiff
|
tree
2019-04-01
Mark Abraham
Mov
e
MDMod
u
les init
i
a
l
i
z
ation earlier
commit
|
commitdiff
|
tree
2019-04-01
Mark Abraham
Move ene
r
data o
w
nership to mdru
n
ner
commit
|
commitdiff
|
tree
2019-03-29
M
.
Eric
I
rrga
n
g
Plumb
i
n
g f
o
r gmxa
p
i 2019 Q1/Q2 project r
o
admap
.
commit
|
commitdiff
|
tree
2019-03-28
Ber
k
Hess
Simpl
i
f
y
nbnxm
fina
l
force red
u
ction
commit
|
commitdiff
|
tree
2019-03-28
B
e
r
k
Hess
M
o
ve
early r
e
turn
for
n
bnx
m
force redu
c
tion
commit
|
commitdiff
|
tree
2019-03-28
Berk Hess
Move Pairlist
S
et declara
t
ion
commit
|
commitdiff
|
tree
2019-03-28
Berk
Hess
M
ove
nbnx
m
domainSetup
t
o Gr
i
dSet
commit
|
commitdiff
|
tree
2019-03-28
Ber
k
Hess
Extract nbnxm
P
a
irlist
S
e
ts
commit
|
commitdiff
|
tree
2019-03-28
Artem Zhm
u
r
ov
GPU na
m
ing
conventio
n
s
commit
|
commitdiff
|
tree
2019-03-27
Prashanth
Kanduri
Movin
g
pu
t
_atom
s
_in_box_omp() t
o
pbc
.
h
commit
|
commitdiff
|
tree
2019-03-27
Pr
a
s
hanth K
a
nduri
Getti
n
g rid
o
f
use_GPU(nbv
)
function
commit
|
commitdiff
|
tree
2019-03-27
P
r
ashanth
Kanduri
Move stat f
u
nc
t
ion decl
a
rations to
a
new stat
.
h
commit
|
commitdiff
|
tree
2019-03-21
S
z
i
l
á
rd Páll
Reo
r
der P
B
C setup
i
n do_force_lowl
e
v
e
l
commit
|
commitdiff
|
tree
2019-03-20
B
e
rk H
e
ss
Move around PairS
e
arch code
commit
|
commitdiff
|
tree
2019-03-20
Mark Ab
r
aham
Clean u
p
mdrun help descr
i
ption
commit
|
commitdiff
|
tree
2019-03-20
Mark A
b
raham
Improve mimic modu
l
e
commit
|
commitdiff
|
tree
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