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Enable uncrustify for OpenCL
2018-05-02
Roland Sch
u
lz
En
a
ble un
c
rusti
f
y for OpenCL
commit
|
commitdiff
|
tree
2018-05-02
Roland Schulz
S
upp
o
rt 4 sized cluster for GPU NBL se
a
rch
commit
|
commitdiff
|
tree
2018-04-27
Berk Hess
Remove
pull MPI cod
e
dupl
i
c
a
t
ion
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Reorga
n
iz
e
files for referen
c
e manual
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Split up ana
l
ysis
ch
a
pter
i
n
refe
r
ence
m
anual
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Sp
l
it
u
p speci
a
l top
i
cs section i
n
manua
l
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
A
dd pag
e
breaks i
n
r
e
ference
m
anu
a
l
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
Sp
l
it
u
p
I
nteraction functions manua
l
page
commit
|
commitdiff
|
tree
2018-04-25
M
ark Abraham
Ref
a
c
tor S
D
update
commit
|
commitdiff
|
tree
2018-04-25
Paul
Bauer
Chan
g
e i
m
age
c
onversion to only be build once
commit
|
commitdiff
|
tree
2018-04-23
Aleks
e
i Iupinov
Devi
c
eBuffer headers a
r
e
added
commit
|
commitdiff
|
tree
2018-04-23
Szilárd Páll
Fix icc warning in p
o
st-submit
commit
|
commitdiff
|
tree
2018-04-21
Szil
á
rd Páll
A
dd
p
o
s
t-
s
ubmit
w
ith
A
R
M
H
PC T
o
o
lcha
i
n
commit
|
commitdiff
|
tree
2018-04-21
Szi
l
á
rd Páll
T
weak PME
run
m
o
d
e
c
hecks
commit
|
commitdiff
|
tree
2018-04-21
P
a
ul B
a
uer
Convert manual
f
rom LaT
e
X t
o
Markup
commit
|
commitdiff
|
tree
2018-04-21
Pa
u
l Bauer
Second chang
e
tracking commit
commit
|
commitdiff
|
tree
2018-04-21
Pa
u
l
Bauer
Intermed
i
a
te com
m
it to t
r
ack
c
hanges to manual
commit
|
commitdiff
|
tree
2018-04-17
V
i
veca Lindahl
Disallow -skip values <= 0
f
o
r
gmx tr
j
conv
.
commit
|
commitdiff
|
tree
2018-04-17
P
a
ul B
a
uer
F
ix legacy topo
l
ogy memory e
r
ror
commit
|
commitdiff
|
tree
2018-04-17
Mar
k
Abraham
Shift pe
r
-step co
n
tro
l
l
o
gic to
d
o_md
commit
|
commitdiff
|
tree
2018-04-17
Ma
r
k A
b
r
aham
Break apart upda
t
e
_c
o
nstraints
commit
|
commitdiff
|
tree
2018-04-16
S
z
i
l
árd Páll
A
dd post-submit tes
t
with hwl
o
c off
commit
|
commitdiff
|
tree
2018-04-16
Ber
k
Hess
Move natoms_mo
l
out of
gmx_
m
olbloc
k
_t
commit
|
commitdiff
|
tree
2018-04-16
Mark Ab
r
ah
a
m
Updated mdrun comparis
o
n
i
nfrastruct
u
re
commit
|
commitdiff
|
tree
2018-04-13
Mark A
b
raham
Clean up constraints code
commit
|
commitdiff
|
tree
2018-04-12
M
ar
k
Abraham
Remove use of w
h
ere
(
),
if DE
B
UG
etc
.
commit
|
commitdiff
|
tree
2018-04-12
Mark Ab
r
aham
Reorgani
z
e
e
n
ergy
e
valu
a
tion for E
M
commit
|
commitdiff
|
tree
2018-04-10
Aleksei Iupinov
Pr
e
vent OpenCL tim
i
ng memo
r
y lea
k
commit
|
commitdiff
|
tree
2018-04-09
Berk
H
e
ss
Conve
r
t gmx_molb
l
ock_t to
C++
commit
|
commitdiff
|
tree
2018-04-05
Mark Abraham
Simplified handl
i
ng of sim
u
latio
n
runners
commit
|
commitdiff
|
tree
2018-04-05
Mark Ab
r
aham
Create gromacs/
m
drun
mod
u
l
e
and mov
e
code there
commit
|
commitdiff
|
tree
2018-04-05
Szilárd Páll
Refactor cj prel
o
ad in th
e
nonb
o
nded OpenCL kernels
commit
|
commitdiff
|
tree
2018-04-04
Mark
Abrah
a
m
Q
uie
t
c
heckpo
i
nt reading
commit
|
commitdiff
|
tree
2018-04-04
Pascal Merz
Move checkNumberOfBondedInteract
i
o
n
s
commit
|
commitdiff
|
tree
2018-04-03
Berk Hess
Convert gmx_m
t
op_t to C
+
+
commit
|
commitdiff
|
tree
2018-04-03
Mark Abra
h
a
m
R
e
move
l
eft
o
ver m
e
ntion of twin-range scheme
commit
|
commitdiff
|
tree
2018-04-03
Mark A
b
raha
m
Merge "M
e
r
g
e br
a
nch relea
s
e-2018"
commit
|
commitdiff
|
tree
2018-03-29
Berk Hess
Mo
v
e file
o
pening out of init_pu
l
l()
commit
|
commitdiff
|
tree
2018-03-29
Szi
l
á
r
d Páll
Twe
a
k/enable i
c
c 18 post-su
b
mit tests
commit
|
commitdiff
|
tree
2018-03-29
Magnus Lu
n
dborg
I
mproved
che
c
k of if only forc
e
s are
c
omp
u
t
e
d in do_pai
r
s()
commit
|
commitdiff
|
tree
2018-03-29
Paul
B
aue
r
Fix
c
make S
p
hinx detection for ver
s
ions >1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-29
Sz
i
lárd Páll
Switch CUDA 9
.
0/g
c
c 5 test to CUDA
9
.
1/gcc
6
commit
|
commitdiff
|
tree
2018-03-29
Berk Hess
Modulari
z
e pull_coord_
w
ork_t
commit
|
commitdiff
|
tree
2018-03-28
Mark
Abraham
F
ree more m
e
m
o
ry
i
n grompp and
m
d
ru
n
commit
|
commitdiff
|
tree
2018-03-28
Berk Hess
Rem
o
ve mol
s
fro
m
g
m
x_mtop_t
commit
|
commitdiff
|
tree
2018-03-28
M
a
rk
Abraham
Merge
b
ranch
rel
e
ase-2018
commit
|
commitdiff
|
tree
2018-03-27
Mark A
b
raham
Clarified m
d
p o
p
tions relating to bonds
commit
|
commitdiff
|
tree
2018-03-27
M
a
rk Abra
h
a
m
More gcc-8 fixes for POW
E
R
commit
|
commitdiff
|
tree
2018-03-21
Davi
d
v
a
n
der
S
poel
R
e
name
d
entropy
.
* to thermochemistry
.
*
commit
|
commitdiff
|
tree
2018-03-21
Mark
Abraham
Vers
i
on 20
1
8
.
1
commit
|
commitdiff
|
tree
2018-03-21
M
ark Abraham
Merge "Merge
b
ranch
r
elease-2016 into re
l
eas
e
-201
8
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mar
k
Abra
h
am
Update releas
e
notes for 201
8
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark
Abraham
Merge b
r
a
nch release-2016 in
t
o relea
s
e-2018
commit
|
commitdiff
|
tree
2018-03-20
Mark A
b
raham
Upd
a
t
e
u
se of gpu_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
B
erk H
e
ss
D
i
sallow sing
l
e
s
imulation with mu
l
tisim
commit
|
commitdiff
|
tree
2018-03-20
M
ark A
b
raham
U
p
da
t
e use of
gpu_id
i
n
Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark
A
br
a
ham
Upd
a
te use of
gpu_id in J
e
nkins
commit
|
commitdiff
|
tree
2018-03-20
Mark A
b
raham
Add helper
f
unction
t
o make
a
vector from an ArrayRef
commit
|
commitdiff
|
tree
2018-03-19
Ma
r
k Ab
r
aham
Fix V
S
X SIMD with gcc 8
commit
|
commitdiff
|
tree
2018-03-16
Paul Bauer
Only free topolo
g
y when allocated
commit
|
commitdiff
|
tree
2018-03-16
Berk
H
es
s
Co
r
rect
P
MF sign err
o
r in AWH
bias sha
r
in
g
commit
|
commitdiff
|
tree
2018-03-14
Be
r
k Hess
Improve inter
-
sim
u
lat
i
on
s
ig
n
ali
n
g
commit
|
commitdiff
|
tree
2018-03-14
Ma
r
k Abraham
M
ak
e
a persistent physical n
o
de com
m
unicator
commit
|
commitdiff
|
tree
2018-03-14
Berk
H
ess
Fix m
d
run signall
i
n
g
with A
W
H
bia
s
sharing
commit
|
commitdiff
|
tree
2018-03-13
B
e
rk
Hess
A
d
d AWH f
i
xes
t
o release
no
t
es
commit
|
commitdiff
|
tree
2018-03-13
Szilárd Páll
Requ
i
re OpenCL 1
.
2
commit
|
commitdiff
|
tree
2018-03-13
Ber
k
Hess
Fix
AWH
en
s
emble chec
k
pointing
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
Fi
x
AWH decon
v
o
l
u
tio
n
wh
e
n sharing
a bias
commit
|
commitdiff
|
tree
2018-03-13
Mark Ab
r
aham
Introduce constr
a
in_shake
commit
|
commitdiff
|
tree
2018-03-13
Szilárd Páll
Fix clang 6
.
0
with CUDA 9
.
0
commit
|
commitdiff
|
tree
2018-03-13
Mark A
b
r
a
ham
Merge "Merge br
a
n
c
h release-20
1
8"
commit
|
commitdiff
|
tree
2018-03-09
Berk Hess
Corr
e
ct
pd
b
2g
m
x -
m
issin
g
option
commit
|
commitdiff
|
tree
2018-03-06
Berk Hess
C
o
n
v
ert t_filenm to C
+
+
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
Merge br
a
nch rel
e
ase-2018
commit
|
commitdiff
|
tree
2018-03-06
M
a
r
k
Abrah
a
m
F
i
xed dvdl
a
mbda
f
or SHAKE + FE
commit
|
commitdiff
|
tree
2018-03-05
Szilárd Páll
Add to
the contributor sect
i
on
commit
|
commitdiff
|
tree
2018-03-01
Berk He
s
s
De
t
ect A
M
D
SMT topology
commit
|
commitdiff
|
tree
2018-02-28
M
a
r
k Abraham
M
o
ved and removed const
r
aint code
commit
|
commitdiff
|
tree
2018-02-28
M
a
rk
Abraha
m
Reorg
a
nized
constra
i
nt c
o
d
e
commit
|
commitdiff
|
tree
2018-02-27
Mark Abrah
a
m
Fix
GPU
utils test
commit
|
commitdiff
|
tree
2018-02-26
Paul Bauer
C
h
a
n
ge TNG
file
o
pening
commit
|
commitdiff
|
tree
2018-02-26
M
a
r
k
Abra
h
a
m
Per
m
it define
.
md
p
fie
l
d to assign val
u
es
commit
|
commitdiff
|
tree
2018-02-26
Aleks
e
i Iup
i
n
o
v
Advice use
r
s on inf
i
n
i
te output of T
P
I
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
Organiz
e
for recording 2016-era rel
e
ase notes and a
d
d
.
.
.
commit
|
commitdiff
|
tree
2018-02-23
Be
r
k
H
ess
Fix
md integrator with Nose-Hoov
e
r coupling
commit
|
commitdiff
|
tree
2018-02-21
M
ark Abraham
En
h
an
c
ed
d
o
cs of pimp
l
po
i
nter h
e
lper
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Me
r
ge branch rel
e
ase-
2
016
i
nto release-2018
commit
|
commitdiff
|
tree
2018-02-16
Mark A
b
r
aham
Bumped patch ver
s
ion for next release
commit
|
commitdiff
|
tree
2018-02-16
Be
r
k Hess
C
o
rrect multisim MPI ba
r
rier
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Merge branch
rel
e
a
s
e-2018 into master
commit
|
commitdiff
|
tree
2018-02-16
M
a
rk Ab
r
a
ham
Version 201
6
.
5
commit
|
commitdiff
|
tree
2018-02-15
Mark Abraha
m
U
se struct for c
h
eck
p
oint header content
s
commit
|
commitdiff
|
tree
2018-02-15
Aleksei Iupinov
Update FFTW bu
i
ld to 3
.
3
.
7
commit
|
commitdiff
|
tree
2018-02-14
Mark A
b
raham
Remo
v
e read_che
c
kpoint_state
commit
|
commitdiff
|
tree
2018-02-14
Berk Hes
s
R
emo
v
e sup
p
ort fo
r
tpx version
b
efore 58/gmx4
.
0
commit
|
commitdiff
|
tree
2018-02-14
M
a
rk Abr
a
ham
Use
s
td::vecto
r
for chec
k
p
o
int o
u
tputfiles
commit
|
commitdiff
|
tree
2018-02-14
Mark Ab
r
aham
Merge
b
r
a
nch release
-
2016 into release-2018
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Fix
r
ange b
u
g
in ad
d
_selection_groups in
t
ngio
.
cpp
commit
|
commitdiff
|
tree
2018-02-14
Ale
k
sei Iupin
o
v
Replace
the remaining
EXPECT_DEAT
H
wit
h
EXPECT_DEATH_IF_SUP
P
.
.
.
commit
|
commitdiff
|
tree
2018-02-14
A
le
k
sei Iupinov
Add De
v
iceB
u
ffer as a type
d
ef for cl_mem/devi
c
e po
n
ter
commit
|
commitdiff
|
tree
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