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prepareGpuKernelArguments() and launchGpuKernel() are added
2018-05-18
Aleksei Iupinov
prepareGpuKernelArgument
s
()
a
n
d
launchG
p
uKer
n
el() are
.
.
.
commit
|
commitdiff
|
tree
2018-05-17
Ber
k
Hess
Split off d
o
mdec d
i
stribution and cellsizes
commit
|
commitdiff
|
tree
2018-05-17
Berk Hess
Spli
t
atom redistributio
n
of
f
from domdec
.
cpp
commit
|
commitdiff
|
tree
2018-05-17
Berk Hess
Re
m
ove
commrec from set_ddbox()
commit
|
commitdiff
|
tree
2018-05-15
Ro
l
and Schulz
Use
same Open
C
L
k
e
rn
e
l f
o
r
d
iffe
r
ent Vendors
commit
|
commitdiff
|
tree
2018-05-10
Carst
e
n
K
utzner
Int
r
o
duce hel
p
er classes for f
o
rce provi
d
er
i
n
put and
.
.
.
commit
|
commitdiff
|
tree
2018-05-04
Paul Bauer
F
i
x md -cpi -noapp
e
nd
commit
|
commitdiff
|
tree
2018-05-04
Mark Ab
r
aham
Merge "Merge bra
n
c
h
release
-
2018"
commit
|
commitdiff
|
tree
2018-05-04
Mark Abraham
M
ore const c
o
rrectne
s
s
commit
|
commitdiff
|
tree
2018-05-03
M
ark A
b
raham
M
er
g
e bran
c
h
re
l
e
a
s
e-2018
commit
|
commitdiff
|
tree
2018-05-02
Roland Sch
u
lz
Enabl
e
uncrustif
y
for OpenCL
commit
|
commitdiff
|
tree
2018-05-02
Roland Sc
h
ulz
Support
4
size
d
c
luster for GPU
NBL search
commit
|
commitdiff
|
tree
2018-04-27
Berk H
e
s
s
Remove p
u
l
l
MPI
c
ode d
u
plic
a
tion
commit
|
commitdiff
|
tree
2018-04-26
P
a
ul
Bauer
Reorganiz
e
f
i
l
e
s for
r
eference manua
l
commit
|
commitdiff
|
tree
2018-04-26
P
aul Bauer
S
p
lit up a
n
alysi
s
chapter i
n
r
efer
e
n
ce m
a
nual
commit
|
commitdiff
|
tree
2018-04-26
Pau
l
Bauer
Split up special topics section in manual
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
Add
p
age breaks in reference
m
anual
commit
|
commitdiff
|
tree
2018-04-25
P
a
u
l
Bauer
Spl
i
t up In
t
e
raction functions
manual page
commit
|
commitdiff
|
tree
2018-04-25
Mark Abraham
Refactor SD u
p
date
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
C
hange im
a
ge co
n
ver
s
ion
to only
b
e build once
commit
|
commitdiff
|
tree
2018-04-23
Ale
k
sei Iup
i
nov
DeviceB
u
ffer h
e
aders are
a
dded
commit
|
commitdiff
|
tree
2018-04-23
Szilárd Páll
Fix
icc warning in
p
ost-subm
i
t
commit
|
commitdiff
|
tree
2018-04-21
Szilárd
Páll
Add post-sub
m
it
with ARM HPC Toolch
a
i
n
commit
|
commitdiff
|
tree
2018-04-21
Szilárd
P
áll
Tweak PME run mode chec
k
s
commit
|
commitdiff
|
tree
2018-04-21
P
aul Bau
e
r
Convert
manual fro
m
LaTeX to M
a
rkup
commit
|
commitdiff
|
tree
2018-04-21
Pa
u
l B
a
uer
S
e
cond
c
ha
n
ge tracking
commit
commit
|
commitdiff
|
tree
2018-04-21
Paul
B
auer
I
ntermedia
t
e c
o
mm
i
t to
t
rack chang
e
s to manual
commit
|
commitdiff
|
tree
2018-04-17
V
iv
e
ca Lindahl
Disallow -
s
kip values <= 0 f
o
r gmx trjc
o
nv
.
commit
|
commitdiff
|
tree
2018-04-17
Paul Bauer
F
ix legacy t
o
p
o
l
ogy memory error
commit
|
commitdiff
|
tree
2018-04-17
Mark A
b
r
ah
a
m
Shift per-step con
t
r
o
l log
i
c t
o
do_md
commit
|
commitdiff
|
tree
2018-04-17
Mark
Abraham
Break
a
part update_constrai
n
ts
commit
|
commitdiff
|
tree
2018-04-16
S
z
ilárd
P
áll
Add p
o
st-submit test with hwloc off
commit
|
commitdiff
|
tree
2018-04-16
Berk H
e
s
s
Move
na
t
oms_mol out of gmx_mol
b
lock_t
commit
|
commitdiff
|
tree
2018-04-16
Ma
r
k Ab
r
aham
Updated m
d
run comparison infrastruct
u
re
commit
|
commitdiff
|
tree
2018-04-13
Mark A
b
raham
Clea
n
u
p
co
n
s
t
raints cod
e
commit
|
commitdiff
|
tree
2018-04-12
Mark Abraha
m
Remove
u
s
e
of where(), if DEBUG
e
tc
.
commit
|
commitdiff
|
tree
2018-04-12
M
ark
A
brah
a
m
Reorganize energy e
v
aluat
i
on for EM
commit
|
commitdiff
|
tree
2018-04-10
Aleksei Iu
p
inov
Prevent
OpenCL timi
n
g memory leak
commit
|
commitdiff
|
tree
2018-04-09
Berk
H
ess
Con
v
er
t
gmx_
m
olblock
_
t to C+
+
commit
|
commitdiff
|
tree
2018-04-05
Ma
r
k Abrah
a
m
Simplified handling of
sim
u
l
ation runners
commit
|
commitdiff
|
tree
2018-04-05
Mark
A
braham
C
reate gromac
s
/mdrun module and
m
o
ve code there
commit
|
commitdiff
|
tree
2018-04-05
S
z
ilárd
P
á
l
l
R
e
f
a
cto
r
cj preload in th
e
nonbonded OpenCL kernels
commit
|
commitdiff
|
tree
2018-04-04
Mark A
b
raham
Qu
i
et checkpoint reading
commit
|
commitdiff
|
tree
2018-04-04
P
a
scal M
e
r
z
Move
c
hec
k
N
u
m
berOfBond
e
dIntera
c
t
i
ons
commit
|
commitdiff
|
tree
2018-04-03
Berk H
e
ss
Conv
e
rt gmx_
m
t
op_t to C++
commit
|
commitdiff
|
tree
2018-04-03
Mark
Abraham
R
e
m
o
v
e
l
e
f
tover mention of
t
win-r
a
ng
e
s
ch
e
me
commit
|
commitdiff
|
tree
2018-04-03
Mark A
b
ra
h
am
Merge "Merge branch release-20
1
8"
commit
|
commitdiff
|
tree
2018-03-29
Berk Hess
Move
file ope
n
in
g
out of ini
t
_pull()
commit
|
commitdiff
|
tree
2018-03-29
S
z
ilárd P
á
ll
Twe
a
k/enable icc
1
8
p
o
s
t
-
s
u
b
mit test
s
commit
|
commitdiff
|
tree
2018-03-29
Ma
g
nus Lu
n
dborg
Improved
c
he
c
k of if
o
nly force
s
are
computed in
do_pairs
(
)
commit
|
commitdiff
|
tree
2018-03-29
Paul
B
auer
Fix cmake Sphinx detection for
v
e
rs
i
ons >
1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-29
Szilárd P
á
ll
S
w
i
tch CUDA 9
.
0/gcc
5 t
e
st to CUDA
9
.
1/
g
cc 6
commit
|
commitdiff
|
tree
2018-03-29
B
erk
Hess
M
o
dularize pull_co
o
rd_work_t
commit
|
commitdiff
|
tree
2018-03-28
Mark A
b
raham
Free more m
e
mory
i
n grompp and mdrun
commit
|
commitdiff
|
tree
2018-03-28
Berk He
s
s
Remove mo
l
s from gm
x
_
m
top_t
commit
|
commitdiff
|
tree
2018-03-28
Mar
k
Abraham
Merge br
a
n
c
h
re
l
ease-2018
commit
|
commitdiff
|
tree
2018-03-27
Mark Abraham
Clarif
i
ed mdp
op
t
ions
r
e
l
ating to bonds
commit
|
commitdiff
|
tree
2018-03-27
Mark Abraham
Mo
r
e
g
c
c
-
8 f
i
x
e
s for P
O
WER
commit
|
commitdiff
|
tree
2018-03-21
David van
d
er Spoe
l
Renamed entropy
.
*
to
t
hermochemi
s
try
.
*
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraha
m
V
ersion 2018
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
M
e
rge "Merge
branch r
e
l
e
ase-2016
into release-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Update re
l
ease notes f
o
r 201
8
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraha
m
Merg
e
b
ranch release-2016 i
n
t
o
release-2018
commit
|
commitdiff
|
tree
2018-03-20
Mark Abr
a
ham
Updat
e
use of gpu_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
B
e
r
k
Hess
Disallow single
simulation wit
h
multis
i
m
commit
|
commitdiff
|
tree
2018-03-20
Mar
k
Ab
r
aham
Up
d
a
t
e
use of gpu_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Update use of g
p
u_id in Jenki
n
s
commit
|
commitdiff
|
tree
2018-03-20
Ma
r
k Abraham
Add helper func
t
ion t
o
m
ake a v
e
ctor fro
m
a
n
Ar
r
ayRe
f
commit
|
commitdiff
|
tree
2018-03-19
Mark Abraham
Fix VSX
SIMD with
g
c
c
8
commit
|
commitdiff
|
tree
2018-03-16
Paul B
a
uer
Only free
t
opology when
allocated
commit
|
commitdiff
|
tree
2018-03-16
Berk Hess
Correct PMF
s
ign error i
n
AWH bias
shar
i
ng
commit
|
commitdiff
|
tree
2018-03-14
Ber
k
Hess
Impr
o
ve inter-simulatio
n
sign
a
ling
commit
|
commitdiff
|
tree
2018-03-14
M
a
r
k Abraham
Make a persi
s
tent physica
l
node communic
a
tor
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
Fi
x
mdru
n
signal
l
i
n
g
w
ith AWH b
i
a
s
shari
n
g
commit
|
commitdiff
|
tree
2018-03-13
B
erk He
s
s
Add AW
H
fixe
s
to re
l
ea
s
e notes
commit
|
commitdiff
|
tree
2018-03-13
Szilárd Pá
l
l
R
e
quir
e
OpenCL 1
.
2
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
Fix A
W
H ensemble check
p
o
i
nting
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
Fix
A
WH deconv
o
lution when
sharing a
bias
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraham
Intr
o
duc
e
constrai
n
_shake
commit
|
commitdiff
|
tree
2018-03-13
Szilárd Pál
l
F
ix clang 6
.
0 wit
h
C
UDA 9
.
0
commit
|
commitdiff
|
tree
2018-03-13
Mar
k
Abraham
M
erge
"
Mer
g
e branch releas
e
-2018"
commit
|
commitdiff
|
tree
2018-03-09
Berk H
e
ss
C
o
rre
c
t p
d
b2gmx -missing op
t
i
o
n
commit
|
commitdiff
|
tree
2018-03-06
Berk
H
e
s
s
Convert t_filenm to C++
commit
|
commitdiff
|
tree
2018-03-06
Mark
Abr
a
ham
Merge b
r
anch release-2018
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
Fixed dv
d
l
a
mbda f
o
r SHAKE + FE
commit
|
commitdiff
|
tree
2018-03-05
Szilárd Páll
Add to the contri
b
utor section
commit
|
commitdiff
|
tree
2018-03-01
Berk
Hess
Detect AMD
S
M
T
topology
commit
|
commitdiff
|
tree
2018-02-28
Mark A
b
raham
Moved and remov
e
d constraint c
o
de
commit
|
commitdiff
|
tree
2018-02-28
Mar
k
Abraham
Reorganiz
e
d
constraint co
d
e
commit
|
commitdiff
|
tree
2018-02-27
Mark Abra
h
am
F
i
x GPU uti
l
s tes
t
commit
|
commitdiff
|
tree
2018-02-26
Paul Baue
r
C
hange
TNG
file opening
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
Permit define
.
m
dp field to assign values
commit
|
commitdiff
|
tree
2018-02-26
Alek
s
ei Iup
i
nov
Advic
e
users
o
n infinite output of TPI
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
Organize for recording 2016-era release not
e
s and add
.
.
.
commit
|
commitdiff
|
tree
2018-02-23
Berk Hess
F
i
x md i
n
tegrator with N
o
se-Hoover
c
oupling
commit
|
commitdiff
|
tree
2018-02-21
M
a
rk Abr
a
ham
En
h
a
n
c
ed docs of pimpl pointer helper
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraha
m
Merg
e
b
r
anch
r
elease-20
1
6
i
nto
rele
a
se-
2
018
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Bumped patch version for next relea
s
e
commit
|
commitdiff
|
tree
2018-02-16
Berk He
s
s
Correct mu
l
tisim MPI b
a
r
rier
commit
|
commitdiff
|
tree
2018-02-16
M
ark
A
braha
m
Merge branch r
e
lease-
2
01
8
into m
a
ster
commit
|
commitdiff
|
tree
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