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Add post-submit with ARM HPC Toolchain
2018-04-21
Szilár
d
Páll
Add post-submit w
i
th ARM HPC
T
oo
l
chain
commit
|
commitdiff
|
tree
2018-04-21
Szilá
r
d Páll
T
weak PME r
u
n mode checks
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
Convert
manual from LaTeX to Markup
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
Second
c
h
ange t
r
acking commi
t
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
I
n
t
ermediate commit to
trac
k
change
s
to manual
commit
|
commitdiff
|
tree
2018-04-17
Viveca
Linda
h
l
D
i
sallow -skip
values
<
= 0
for gmx trjconv
.
commit
|
commitdiff
|
tree
2018-04-17
Paul Bauer
Fix le
g
a
c
y
top
o
logy memory
e
rror
commit
|
commitdiff
|
tree
2018-04-17
M
a
rk Abraham
S
hif
t
p
e
r-step control logic to do_md
commit
|
commitdiff
|
tree
2018-04-17
Mark Abraham
Break
apar
t
upda
t
e
_
con
s
traints
commit
|
commitdiff
|
tree
2018-04-16
S
z
ilárd Páll
Add p
o
st-submit te
s
t with hwloc off
commit
|
commitdiff
|
tree
2018-04-16
Berk Hess
Move
n
a
t
oms_mol out of
g
mx_molbloc
k
_
t
commit
|
commitdiff
|
tree
2018-04-16
Mark Abraham
Update
d
mdrun comparison in
f
rast
r
uct
u
re
commit
|
commitdiff
|
tree
2018-04-13
M
a
rk Abr
a
ham
Clean u
p
constra
i
nt
s
code
commit
|
commitdiff
|
tree
2018-04-12
Mar
k
Abraham
R
e
m
o
ve use of where(), if DEBUG etc
.
commit
|
commitdiff
|
tree
2018-04-12
Mark Abraham
R
e
organ
i
ze
energy evaluation for EM
commit
|
commitdiff
|
tree
2018-04-10
Aleksei
Iup
i
nov
Preven
t
OpenCL timing memory le
a
k
commit
|
commitdiff
|
tree
2018-04-09
Be
r
k Hess
C
o
nvert
gmx_molblock_t
t
o C++
commit
|
commitdiff
|
tree
2018-04-05
Mark Abraham
S
implified handling of simulation r
u
nners
commit
|
commitdiff
|
tree
2018-04-05
Ma
r
k Abraham
Create
gromacs
/
mdrun modu
l
e
and move code there
commit
|
commitdiff
|
tree
2018-04-05
Sz
i
lárd Páll
Refactor cj
p
re
l
oad in the nonbonded
OpenCL kernels
commit
|
commitdiff
|
tree
2018-04-04
Mark Abraham
Quiet chec
k
p
o
int reading
commit
|
commitdiff
|
tree
2018-04-04
Pascal Merz
M
o
ve check
N
umberOfBonded
I
nter
a
ct
i
ons
commit
|
commitdiff
|
tree
2018-04-03
Berk Hess
Convert gmx_mtop_t to C++
commit
|
commitdiff
|
tree
2018-04-03
Mark Abraham
Remove leftover me
n
tion of twin-r
a
ng
e
s
c
heme
commit
|
commitdiff
|
tree
2018-04-03
Mark Abraham
M
e
rge "Merge branch rel
e
ase-2018"
commit
|
commitdiff
|
tree
2018-03-29
Be
r
k Hess
Mov
e
file ope
n
ing out
o
f init_
p
ull()
commit
|
commitdiff
|
tree
2018-03-29
Szilár
d
P
á
ll
Twe
a
k/enable icc 18
p
ost
-
submit te
s
ts
commit
|
commitdiff
|
tree
2018-03-29
M
a
g
nus
Lundborg
I
m
proved check o
f
if only
f
orces
a
re computed in
d
o_pairs()
commit
|
commitdiff
|
tree
2018-03-29
Paul
B
auer
Fix cmake Sphinx detection for
versi
o
n
s
>1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-29
Szilárd Pá
l
l
S
w
i
tch C
U
DA 9
.
0/gc
c
5 test
t
o CUDA 9
.
1/
g
cc 6
commit
|
commitdiff
|
tree
2018-03-29
Berk
H
e
ss
Mo
d
ularize pull_coord_work_t
commit
|
commitdiff
|
tree
2018-03-28
Mark Abra
h
am
Free more m
e
mory in grompp and md
r
un
commit
|
commitdiff
|
tree
2018-03-28
Berk
Hess
Remov
e
mols fr
o
m gmx_mtop
_
t
commit
|
commitdiff
|
tree
2018-03-28
M
a
rk Abraham
Merge branc
h
re
l
ease-2018
commit
|
commitdiff
|
tree
2018-03-27
Mark Abraham
C
l
arified md
p
options
r
elat
i
ng
t
o bo
n
ds
commit
|
commitdiff
|
tree
2018-03-27
Ma
r
k A
b
raha
m
M
ore gcc-8
fixes
for POW
E
R
commit
|
commitdiff
|
tree
2018-03-21
Dav
i
d van de
r
Spoel
Renamed entropy
.
* to thermochem
i
stry
.
*
commit
|
commitdiff
|
tree
2018-03-21
Mark Abrah
a
m
V
ersion 2
0
18
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mark Abra
h
am
Merge "Merge branc
h
release-2016 into release-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Update release notes
for 201
8
.
1
commit
|
commitdiff
|
tree
2018-03-20
M
a
rk Abraham
Merge bra
n
c
h
release-2
0
16 into release-201
8
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Update
use of
gpu
_
id in Je
n
kins
commit
|
commitdiff
|
tree
2018-03-20
Berk
H
ess
D
i
s
allow single simulation
w
ith
m
u
ltisim
commit
|
commitdiff
|
tree
2018-03-20
Mark Abr
a
ham
Update use of gpu_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
U
p
date us
e
o
f gpu_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark
Abraham
Ad
d
helper function to make a vector
from an ArrayRef
commit
|
commitdiff
|
tree
2018-03-19
Mark Abrah
a
m
Fix VSX SIMD wit
h
gcc 8
commit
|
commitdiff
|
tree
2018-03-16
Paul Bauer
Only free to
p
ology w
h
en allocated
commit
|
commitdiff
|
tree
2018-03-16
Be
r
k Hes
s
Correct PMF sign error
i
n
AWH bias s
h
aring
commit
|
commitdiff
|
tree
2018-03-14
Berk H
e
ss
I
mprov
e
inter-si
m
ul
a
tion signaling
commit
|
commitdiff
|
tree
2018-03-14
Ma
r
k
Abra
h
am
Make a persistent ph
y
sical node communicator
commit
|
commitdiff
|
tree
2018-03-14
Be
r
k
Hess
Fix mdrun
signal
l
ing with AWH bias sharin
g
commit
|
commitdiff
|
tree
2018-03-13
Be
r
k
Hess
A
d
d
AWH fixes to
release notes
commit
|
commitdiff
|
tree
2018-03-13
Szilárd Páll
Require
O
penC
L
1
.
2
commit
|
commitdiff
|
tree
2018-03-13
Berk
Hess
Fix AW
H
ensemble checkpointing
commit
|
commitdiff
|
tree
2018-03-13
B
erk Hess
Fix AWH d
e
c
onv
o
lution when sharing a
b
ias
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraham
Introdu
c
e
cons
t
rain_sh
a
ke
commit
|
commitdiff
|
tree
2018-03-13
S
z
i
l
árd
P
áll
Fix cl
a
ng 6
.
0
w
ith C
U
DA 9
.
0
commit
|
commitdiff
|
tree
2018-03-13
Mark Abrah
a
m
M
e
rge "Mer
g
e bra
n
ch release-2018
"
commit
|
commitdiff
|
tree
2018-03-09
B
e
r
k Hess
Correct
pdb2gmx -missing optio
n
commit
|
commitdiff
|
tree
2018-03-06
B
e
rk Hess
Convert
t_file
n
m to C++
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
M
erge bra
n
c
h
release-20
1
8
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
Fixed
d
v
dlam
b
da for SHAKE + FE
commit
|
commitdiff
|
tree
2018-03-05
Szi
l
á
r
d P
á
ll
A
d
d to
t
he c
o
ntributor section
commit
|
commitdiff
|
tree
2018-03-01
Berk Hes
s
Detect AM
D
SMT topo
l
ogy
commit
|
commitdiff
|
tree
2018-02-28
Mark
A
brah
a
m
Moved and remo
v
ed c
o
nstraint
code
commit
|
commitdiff
|
tree
2018-02-28
Mar
k
Abr
a
ham
R
eo
r
ganized co
n
s
t
raint co
d
e
commit
|
commitdiff
|
tree
2018-02-27
Mark Abraham
Fix
G
PU
utils test
commit
|
commitdiff
|
tree
2018-02-26
P
aul Bauer
Change
T
NG fi
l
e
o
pening
commit
|
commitdiff
|
tree
2018-02-26
M
a
r
k Abraham
Perm
i
t define
.
mdp
fie
l
d to assign
v
alues
commit
|
commitdiff
|
tree
2018-02-26
A
leksei Iupinov
A
d
vi
c
e users on infi
n
ite output of TPI
commit
|
commitdiff
|
tree
2018-02-26
Mark Ab
r
a
ham
O
r
g
a
n
i
z
e for recor
d
ing 2016-era rel
e
ase notes and add
.
.
.
commit
|
commitdiff
|
tree
2018-02-23
Berk Hess
F
i
x md integrator wit
h
N
ose
-
Hoover coupling
commit
|
commitdiff
|
tree
2018-02-21
Mark Abr
a
ham
Enhanced
docs
o
f pim
p
l
poin
t
er he
l
pe
r
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Merge bra
n
ch release-2016 into release-2018
commit
|
commitdiff
|
tree
2018-02-16
Mark Abrah
a
m
B
u
mped patch ve
r
sion for next re
l
ease
commit
|
commitdiff
|
tree
2018-02-16
Berk H
e
ss
Correct multisim MPI barrier
commit
|
commitdiff
|
tree
2018-02-16
Mar
k
Abr
a
ham
M
e
rge branc
h
release-2018 into master
commit
|
commitdiff
|
tree
2018-02-16
Mark A
b
r
aham
Ve
r
sion 2016
.
5
commit
|
commitdiff
|
tree
2018-02-15
M
a
rk Abraham
U
se s
t
r
u
ct for
c
h
eckpoin
t
h
e
a
der conten
t
s
commit
|
commitdiff
|
tree
2018-02-15
Aleks
e
i
Iupinov
Updat
e
FFT
W
build to 3
.
3
.
7
commit
|
commitdiff
|
tree
2018-02-14
M
a
rk Abra
h
am
Remove
r
ead_che
c
kp
o
i
nt_sta
t
e
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Re
m
ove s
u
p
port
f
or
tpx version be
f
ore 58/g
m
x4
.
0
commit
|
commitdiff
|
tree
2018-02-14
Mark A
b
raham
Use std::vector f
o
r
checkpoint
o
utputfiles
commit
|
commitdiff
|
tree
2018-02-14
Mar
k
Abraham
Merge branch release
-
2016
in
t
o release-2018
commit
|
commitdiff
|
tree
2018-02-14
B
erk Hess
Fix range bug in
add_selectio
n
_grou
p
s in tngio
.
cpp
commit
|
commitdiff
|
tree
2018-02-14
Aleksei Iupi
n
ov
Replace
t
he rema
i
n
ing EXPECT
_
DEATH
w
ith EXPECT
_
DEATH_IF_S
U
PP
.
.
.
commit
|
commitdiff
|
tree
2018-02-14
A
l
eksei
I
up
i
n
ov
Add DeviceBuffer as
a t
y
pedef fo
r
cl_
m
em
/
device ponter
commit
|
commitdiff
|
tree
2018-02-14
Szilár
d
Páll
Remove barriers prev
e
n
ting textur
e
ref
e
rence races
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Fix grompp net
c
h
arge check
commit
|
commitdiff
|
tree
2018-02-14
Berk
H
ess
Fix gro
m
pp net ch
a
r
g
e check
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Prep
a
re re
l
ease
n
otes fo
r
2018
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mark
A
b
raham
Use d
e
ath test only w
h
en sup
p
orted
commit
|
commitdiff
|
tree
2018-02-13
Mark Abr
a
ham
Separat
e
multisim fro
m
commrec
commit
|
commitdiff
|
tree
2018-02-12
Mark Abrah
a
m
Analyse threads on node bef
o
re setting affinities
commit
|
commitdiff
|
tree
2018-02-12
M
a
rk A
b
raha
m
Fix reading old force field files
commit
|
commitdiff
|
tree
2018-02-09
Mar
k
Abraham
M
erge branch release
-
2018
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge "Merge br
a
nch
r
e
l
ea
s
e-2016
i
nto rel
e
ase-2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mark Ab
r
ah
a
m
Merge branch rele
a
s
e
-2016 into rele
a
se-2
0
18
commit
|
commitdiff
|
tree
2018-02-08
Aleksei Iu
p
i
n
ov
E
n
a
bl
e
debug FP
e
xceptions without TPI, not w
i
t
h
TPI
commit
|
commitdiff
|
tree
next