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Refactor cj preload in the nonbonded OpenCL kernels
2018-04-05
Szilárd
P
áll
Refact
o
r cj prel
o
ad
i
n
t
he nonbonded Ope
n
CL ke
r
n
e
ls
commit
|
commitdiff
|
tree
2018-04-04
Mar
k
Abraham
Quiet c
h
eckpoint reading
commit
|
commitdiff
|
tree
2018-04-04
Pascal Mer
z
Move checkNumberOf
B
ondedInte
r
acti
o
ns
commit
|
commitdiff
|
tree
2018-04-03
Berk Hess
C
o
n
vert
g
mx_mtop_t to
C
+
+
commit
|
commitdiff
|
tree
2018-04-03
Ma
r
k Abraham
Merge "Merge branch release-2018"
commit
|
commitdiff
|
tree
2018-03-29
B
erk Hess
Move file opening ou
t
of init_pull()
commit
|
commitdiff
|
tree
2018-03-29
Szi
l
árd Pál
l
T
weak/enable icc 18
post-submit
t
ests
commit
|
commitdiff
|
tree
2018-03-29
Magn
u
s Lundborg
I
mproved check
o
f
i
f
only forces are compute
d
in do_pairs()
commit
|
commitdiff
|
tree
2018-03-29
Paul Bauer
Fix cmake Sph
i
nx detection f
o
r v
e
rsions >1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-29
Szilárd Páll
Swi
t
ch CUDA 9
.
0/gcc 5 tes
t
to
C
UDA 9
.
1/gcc 6
commit
|
commitdiff
|
tree
2018-03-29
Berk Hess
M
o
dulariz
e
pull_
c
o
ord_work_t
commit
|
commitdiff
|
tree
2018-03-28
Mark Abra
h
am
Free more
m
emory in grompp and mdrun
commit
|
commitdiff
|
tree
2018-03-28
B
e
r
k
Hess
Rem
o
v
e
mol
s
from gmx_mtop_t
commit
|
commitdiff
|
tree
2018-03-28
Mark
Abra
h
am
Merge branch r
e
lease-2
0
18
commit
|
commitdiff
|
tree
2018-03-27
Mark Abraham
More gcc-8
f
ixes
f
o
r POWER
commit
|
commitdiff
|
tree
2018-03-21
David
va
n
d
er Spoel
R
e
na
m
e
d
entro
p
y
.
* to the
r
m
o
chemistry
.
*
commit
|
commitdiff
|
tree
2018-03-21
M
a
rk Abraham
Ve
r
sion 2018
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Merge "
M
erge
branch
release-2016 int
o
r
elease-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark
A
b
ra
h
am
Update rel
e
ase
n
otes for 20
1
8
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark
Abr
a
ham
Me
r
g
e b
r
a
n
ch r
e
lease-2016 into release
-
2
0
18
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
U
pdate
use
of gpu_id in Jenk
i
n
s
commit
|
commitdiff
|
tree
2018-03-20
B
e
rk He
s
s
Disallow
s
ingle simulation with multisim
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
U
p
dat
e
u
se of gpu_i
d
i
n Je
n
kins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Update u
s
e of gp
u
_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark
A
b
raham
Add h
e
lp
e
r
f
unction to make
a
v
ector from an Arr
a
y
Ref
commit
|
commitdiff
|
tree
2018-03-19
Mark Abr
a
ham
Fix
VSX SIM
D
with gcc 8
commit
|
commitdiff
|
tree
2018-03-16
Paul Bauer
Only f
r
e
e
topology w
h
en a
l
located
commit
|
commitdiff
|
tree
2018-03-16
Berk
Hess
Correc
t
P
M
F
sign er
r
o
r in
A
WH bias
s
h
a
ring
commit
|
commitdiff
|
tree
2018-03-14
Berk
H
e
s
s
Improv
e
inter-
s
imulatio
n
signaling
commit
|
commitdiff
|
tree
2018-03-14
Mark Abraham
Make a persisten
t
physical n
o
d
e
c
ommu
n
ica
t
or
commit
|
commitdiff
|
tree
2018-03-14
Berk
H
ess
Fix mdrun s
i
gnalling w
i
th
A
WH bias sharing
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
A
d
d AW
H
fixes
t
o
release
n
otes
commit
|
commitdiff
|
tree
2018-03-13
Sz
i
l
á
rd Páll
R
e
quire OpenCL
1
.
2
commit
|
commitdiff
|
tree
2018-03-13
B
erk Hess
Fix AWH ens
e
mbl
e
checkpointing
commit
|
commitdiff
|
tree
2018-03-13
Berk
H
ess
Fi
x
AWH deconv
o
lu
t
ion when sharing a
b
ias
commit
|
commitdiff
|
tree
2018-03-13
Ma
r
k Abrah
a
m
Introd
u
ce c
o
nstrain_shake
commit
|
commitdiff
|
tree
2018-03-13
Szilárd Páll
Fix clang 6
.
0 with
C
UDA 9
.
0
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraham
Merge
"Merg
e
b
r
a
nc
h
releas
e
-2018"
commit
|
commitdiff
|
tree
2018-03-09
Berk
H
ess
Correct pdb2gm
x
-
m
issing option
commit
|
commitdiff
|
tree
2018-03-06
B
e
rk Hess
C
onvert t_fil
e
nm to C++
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
Merge branch re
l
ease-2018
commit
|
commitdiff
|
tree
2018-03-06
Mark
A
braham
Fixed dvdl
a
mbda for SHAKE +
F
E
commit
|
commitdiff
|
tree
2018-03-05
Szilárd Páll
Ad
d
to the contributor section
commit
|
commitdiff
|
tree
2018-03-01
Berk Hess
Detect
AMD SMT topology
commit
|
commitdiff
|
tree
2018-02-28
Mark Abra
h
am
M
o
ved an
d
rem
o
ved constraint cod
e
commit
|
commitdiff
|
tree
2018-02-28
Mark Abraham
R
eo
r
ga
n
i
z
ed constraint code
commit
|
commitdiff
|
tree
2018-02-27
Mark Abraham
Fix GPU utils test
commit
|
commitdiff
|
tree
2018-02-26
Pau
l
Bauer
Chang
e
TNG file op
e
ning
commit
|
commitdiff
|
tree
2018-02-26
Mar
k
Ab
r
aham
Pe
r
mi
t
define
.
mdp
f
i
eld
t
o assign values
commit
|
commitdiff
|
tree
2018-02-26
Aleksei Iupinov
Advice users on infinite output of TP
I
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraha
m
Org
a
nize
f
or recording 2016-era release notes and add
.
.
.
commit
|
commitdiff
|
tree
2018-02-23
Berk H
e
ss
Fix md integrator with N
o
se-Hoover coupling
commit
|
commitdiff
|
tree
2018-02-21
Mark Abrah
a
m
Enhanc
e
d
d
ocs of
p
impl po
i
n
t
er helpe
r
commit
|
commitdiff
|
tree
2018-02-16
Ma
r
k Abraham
Merge bra
n
ch rel
e
a
s
e
-
20
1
6 int
o
r
e
l
ease-2018
commit
|
commitdiff
|
tree
2018-02-16
Mark Abr
a
ham
Bump
e
d
p
a
tch
v
ersion for next r
e
lease
commit
|
commitdiff
|
tree
2018-02-16
B
e
rk Hess
Correct m
u
lti
s
im
M
PI b
a
rrier
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
M
e
rge branc
h
relea
s
e-2
0
1
8 into mas
t
er
commit
|
commitdiff
|
tree
2018-02-16
Mark
A
bra
h
am
Ver
s
ion 2016
.
5
commit
|
commitdiff
|
tree
2018-02-15
M
ark Abraham
Use struct
for checkp
o
int
header
c
onte
n
ts
commit
|
commitdiff
|
tree
2018-02-15
Aleksei
Iupinov
Update FFTW bu
i
ld to 3
.
3
.
7
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Remove
r
ead_
c
heckpoint_st
a
te
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Re
m
ove suppo
r
t for tp
x
versi
o
n before 58/gmx4
.
0
commit
|
commitdiff
|
tree
2018-02-14
M
ark Abraham
Us
e
std::vector for checkpoint
output
f
i
l
es
commit
|
commitdiff
|
tree
2018-02-14
M
ar
k
Abraham
M
e
rge br
a
nch rel
e
ase-2016 into
r
el
e
ase-2018
commit
|
commitdiff
|
tree
2018-02-14
Be
r
k Hess
Fix range bug
i
n add_selection_groups in tngio
.
c
p
p
commit
|
commitdiff
|
tree
2018-02-14
A
l
eksei Iupin
o
v
Replace
the re
m
ai
n
in
g
E
X
P
ECT_DEATH with EXPECT_DEATH_IF_SUPP
.
.
.
commit
|
commitdiff
|
tree
2018-02-14
Al
e
ksei Iupinov
Add Dev
i
c
eBuffer as a typedef for c
l
_mem/de
v
ice ponter
commit
|
commitdiff
|
tree
2018-02-14
Szilárd Páll
Remove barriers
prev
e
ntin
g
t
e
xture reference races
commit
|
commitdiff
|
tree
2018-02-14
Ber
k
Hess
Fix grompp ne
t
charge ch
e
ck
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Fix gr
o
m
p
p net charge c
h
e
ck
commit
|
commitdiff
|
tree
2018-02-14
M
ar
k
Abraham
Prepare rele
a
s
e
n
otes
for 2018
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mark
A
braha
m
U
s
e death test only w
h
en supported
commit
|
commitdiff
|
tree
2018-02-13
Mark Abraham
S
eparate m
u
ltisi
m
from
commrec
commit
|
commitdiff
|
tree
2018-02-12
Mar
k
Abra
h
am
Ana
l
yse threads on node
b
e
f
ore sett
i
ng affi
n
ities
commit
|
commitdiff
|
tree
2018-02-12
Mark Ab
r
ah
a
m
F
i
x
reading
o
ld force fi
e
ld f
i
les
commit
|
commitdiff
|
tree
2018-02-09
Mark Abraham
Me
r
g
e b
r
anch rel
e
ase
-
2018
commit
|
commitdiff
|
tree
2018-02-08
Mark Abra
h
a
m
Merge "Merge br
a
nch release-2016
int
o
release-20
1
8
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mark
Abra
h
am
Mer
g
e bra
n
ch release-20
1
6 in
t
o re
l
ease-2018
commit
|
commitdiff
|
tree
2018-02-08
A
l
e
ksei Iupinov
E
nable debug FP excepti
o
ns wi
t
hout TPI, not wi
t
h TPI
commit
|
commitdiff
|
tree
2018-02-08
M
ark Abraham
Me
r
ge "Me
r
ge br
a
nch
'
relea
s
e-2018' into m
a
s
t
er"
commit
|
commitdiff
|
tree
2018-02-06
Mark Abr
a
ham
P
revent log
f
ile ener
g
y a
v
e
r
a
g
e
p
rinting di
v
i
d
ing by
.
.
.
commit
|
commitdiff
|
tree
2018-02-02
Aleksei
Iupinov
Don't p
r
in
t
impossible CUDA version numbers in absence
.
.
.
commit
|
commitdiff
|
tree
2018-02-01
P
a
ul Bauer
A
d
d information f
o
r n2
t
file format
commit
|
commitdiff
|
tree
2018-01-27
Mar
k
Abraham
Remove unused declaration
commit
|
commitdiff
|
tree
2018-01-25
Mark
Abrah
a
m
Rem
o
ve unused fields of t_commrec
commit
|
commitdiff
|
tree
2018-01-25
Mark Abraham
Reduced
includes of common he
a
der
s
in
h
eaders
commit
|
commitdiff
|
tree
2018-01-25
M
a
rk
Abraham
Removed
mdrun -multi
commit
|
commitdiff
|
tree
2018-01-24
M
ark Abrah
a
m
Chang
e
multi
-
sim tests to use
-multidir
commit
|
commitdiff
|
tree
2018-01-24
Ma
r
k Abraham
Remove gmx_inlin
e
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Teach
i
nclude sorter to i
g
no
r
e cmake-test files
commit
|
commitdiff
|
tree
2018-01-24
M
a
rk A
b
raha
m
Move Wind
o
ws icc config to post-submit t
e
sting
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Rep
l
ace gmx_bo
o
l with bool in bitmas
k
functions
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraha
m
Remove support for implici
t
solvation
commit
|
commitdiff
|
tree
2018-01-23
Mar
k
Abraham
Remove topolo
g
y sup
p
ort f
o
r i
m
plici
t
solvation
commit
|
commitdiff
|
tree
2018-01-23
Aleksei I
u
p
i
nov
Test PME CPU/GPU with wa
l
l
s
a
nd box
scali
n
g
commit
|
commitdiff
|
tree
2018-01-23
A
l
eksei Iupinov
W
rap th
e
PME testing
l
o
op in a
m
ethod for extensibility
commit
|
commitdiff
|
tree
2018-01-23
Mar
k
Ab
r
aham
Prelimina
r
y c
l
eanup before removi
n
g ifdef cplusp
l
us
commit
|
commitdiff
|
tree
2018-01-19
Aleksei Iupinov
Add a death tes
t
for the
dup
l
i
ca
t
e
i
nputrec keys checking
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
M
erge
"
Mer
g
e branch 'rel
e
ase-2018
'
in
t
o master"
commit
|
commitdiff
|
tree
2018-01-19
Aleksei Iupinov
Rename class
B
i
a
s
R
ea
d
er to struct BiasO
u
tput
S
etup
commit
|
commitdiff
|
tree
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