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Refactor cj preload in the nonbonded OpenCL kernels
2018-04-05
S
z
ilárd Páll
Re
f
actor cj preload in
the nonbonded OpenCL kernels
commit
|
commitdiff
|
tree
2018-04-04
Mark Abraham
Quiet checkpoint reading
commit
|
commitdiff
|
tree
2018-04-04
Pascal Merz
Move
c
heckNumberO
f
Bo
n
dedIn
t
eractio
n
s
commit
|
commitdiff
|
tree
2018-04-03
Berk Hess
Convert gmx_mtop_t
t
o C++
commit
|
commitdiff
|
tree
2018-04-03
Mark
Ab
r
ah
a
m
Merge "Merge
branch release-2018"
commit
|
commitdiff
|
tree
2018-03-29
Berk Hess
Move file openi
n
g out of init_pull()
commit
|
commitdiff
|
tree
2018-03-29
Szilár
d
Páll
Tweak/enable
icc 18 post-submit
te
s
ts
commit
|
commitdiff
|
tree
2018-03-29
Ma
g
nus Lundborg
Improv
e
d ch
e
ck
o
f
i
f
o
nly
forces are
co
m
pu
t
e
d
i
n
do_pa
i
r
s
()
commit
|
commitdiff
|
tree
2018-03-29
Paul Bauer
Fix c
m
ak
e
S
p
h
inx detection for
vers
i
ons >1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-29
Szilárd Páll
Switch CUD
A
9
.
0/gc
c
5 test to CUDA 9
.
1/gc
c
6
commit
|
commitdiff
|
tree
2018-03-29
Berk
H
ess
Modulari
z
e pull_
c
o
o
rd
_
work_t
commit
|
commitdiff
|
tree
2018-03-28
Mark Abraham
Free more memory in grom
p
p
a
n
d m
d
run
commit
|
commitdiff
|
tree
2018-03-28
Berk He
s
s
Remo
v
e mols from gmx_mtop_t
commit
|
commitdiff
|
tree
2018-03-28
Ma
r
k Abraham
Merge
b
ran
c
h release-2
0
18
commit
|
commitdiff
|
tree
2018-03-27
M
a
rk
A
b
raham
Mo
r
e gcc-
8
fixe
s
for POWER
commit
|
commitdiff
|
tree
2018-03-21
Dav
i
d van der Spoel
Re
n
amed entrop
y
.
* to thermoc
h
emistr
y
.
*
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Version 2018
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Me
r
ge "Merg
e
branch
r
el
e
ase-2016 into
release-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Update release no
t
e
s
f
or
2
018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Mer
g
e
br
a
n
ch rel
e
ase-2016 into rele
a
se-2018
commit
|
commitdiff
|
tree
2018-03-20
M
ark Abr
a
ham
Update use of
gpu
_
id
in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Be
r
k Hess
Disallow singl
e
simulation w
i
th
mul
t
i
s
im
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
U
p
d
ate
u
se of gpu_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark A
b
raham
Upda
t
e use
of gpu_id
i
n Jenkins
commit
|
commitdiff
|
tree
2018-03-20
M
ark
A
braham
Add helper
f
unction to m
a
ke a vector fro
m
an ArrayRef
commit
|
commitdiff
|
tree
2018-03-19
Mark Abraham
Fix VSX
S
IM
D
with
gcc 8
commit
|
commitdiff
|
tree
2018-03-16
Paul Ba
u
er
Only f
r
e
e
topology when allo
c
a
t
ed
commit
|
commitdiff
|
tree
2018-03-16
B
e
r
k Hess
Corr
e
ct PMF s
i
g
n
err
o
r in AWH bi
a
s sharin
g
commit
|
commitdiff
|
tree
2018-03-14
B
erk He
s
s
Imp
r
ove inter-si
m
ulatio
n
si
g
nalin
g
commit
|
commitdiff
|
tree
2018-03-14
Ma
r
k Abra
h
am
M
a
k
e a pe
r
sist
e
nt physical node c
o
m
m
unicator
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
Fix mdrun s
i
gnalling with AWH bias sharing
commit
|
commitdiff
|
tree
2018-03-13
B
e
r
k He
s
s
Ad
d
AWH
fixes to release
n
o
tes
commit
|
commitdiff
|
tree
2018-03-13
S
z
i
l
árd Páll
Requi
r
e
O
penCL 1
.
2
commit
|
commitdiff
|
tree
2018-03-13
B
e
rk Hess
Fix AWH ensemble chec
k
po
i
nting
commit
|
commitdiff
|
tree
2018-03-13
B
e
rk Hess
Fix AWH deconvolution wh
e
n
s
haring a bia
s
commit
|
commitdiff
|
tree
2018-03-13
Mar
k
Abraham
Introduce
constrai
n
_shake
commit
|
commitdiff
|
tree
2018-03-13
S
zilárd P
á
ll
Fix clang 6
.
0
w
ith CUDA 9
.
0
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraham
M
erg
e
"Merge bra
n
ch re
l
ease-2018
"
commit
|
commitdiff
|
tree
2018-03-09
Berk Hess
C
o
rrect pdb2gmx -missing o
p
tion
commit
|
commitdiff
|
tree
2018-03-06
Berk Hess
Co
n
vert t
_
filenm to C++
commit
|
commitdiff
|
tree
2018-03-06
M
ark A
b
raham
Merge b
r
anch r
e
lea
s
e
-
2
018
commit
|
commitdiff
|
tree
2018-03-06
Mark A
b
raham
Fixed
dv
d
lambda f
o
r SHAKE
+
F
E
commit
|
commitdiff
|
tree
2018-03-05
Szilárd Páll
Add
t
o
t
he contributor section
commit
|
commitdiff
|
tree
2018-03-01
B
e
rk Hess
D
etect AM
D
SMT topology
commit
|
commitdiff
|
tree
2018-02-28
M
a
rk Abra
h
a
m
Moved
a
nd removed constra
i
nt cod
e
commit
|
commitdiff
|
tree
2018-02-28
Ma
r
k Abraha
m
Reorganized constraint code
commit
|
commitdiff
|
tree
2018-02-27
Mark
Abraha
m
Fix GPU
u
tils test
commit
|
commitdiff
|
tree
2018-02-26
Paul
Bauer
Ch
a
nge TNG file open
i
ng
commit
|
commitdiff
|
tree
2018-02-26
Mark
Abraham
P
ermit
define
.
mdp field to assign valu
e
s
commit
|
commitdiff
|
tree
2018-02-26
Aleksei Iupinov
Advice users
o
n
inf
i
nite output of TPI
commit
|
commitdiff
|
tree
2018-02-26
Mar
k
Abra
h
a
m
Or
g
anize
for recor
d
i
ng
2016-
e
ra release note
s
a
n
d add
.
.
.
commit
|
commitdiff
|
tree
2018-02-23
Berk
H
e
ss
F
i
x m
d
integra
t
or with
Nose
-
H
oover coupling
commit
|
commitdiff
|
tree
2018-02-21
Mark Abraham
Enhanc
e
d do
c
s of pimp
l
p
o
inte
r
helpe
r
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Merge branch rele
a
s
e
-2
0
16 into rele
a
se-
2
01
8
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Bumped patch v
e
r
s
ion
for n
e
xt relea
s
e
commit
|
commitdiff
|
tree
2018-02-16
B
e
r
k
H
ess
Correct m
u
ltisim MPI barrier
commit
|
commitdiff
|
tree
2018-02-16
Mar
k
Ab
r
aham
Merge bran
c
h rele
a
se-2018 into master
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
V
e
rsion
2
016
.
5
commit
|
commitdiff
|
tree
2018-02-15
Mark Abrah
a
m
U
se str
u
c
t
f
o
r checkpoint header contents
commit
|
commitdiff
|
tree
2018-02-15
Aleks
e
i Iupinov
Upda
t
e
F
FTW build
t
o 3
.
3
.
7
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Remov
e
r
ead
_
che
c
kpoint_sta
t
e
commit
|
commitdiff
|
tree
2018-02-14
B
erk Hess
Remove support f
o
r tpx version be
f
ore 58/gmx4
.
0
commit
|
commitdiff
|
tree
2018-02-14
Mark
Abraham
Us
e
std::vec
t
or f
o
r
checkpoint output
f
iles
commit
|
commitdiff
|
tree
2018-02-14
Mark Abra
h
a
m
Mer
g
e branch release-2
0
1
6
into release-20
1
8
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
F
ix range bug in add
_
select
i
on_groups
i
n tng
i
o
.
c
pp
commit
|
commitdiff
|
tree
2018-02-14
Aleksei Iupinov
Replace
t
he remain
i
ng E
X
PECT_DEATH with EXPECT_
D
EATH_IF_SUPP
.
.
.
commit
|
commitdiff
|
tree
2018-02-14
Ale
k
s
ei Iupino
v
A
dd DeviceBuffer as a typedef for cl_mem/device ponter
commit
|
commitdiff
|
tree
2018-02-14
Szilárd Páll
Rem
o
ve barriers
preventing texture r
e
fe
r
ence ra
c
e
s
commit
|
commitdiff
|
tree
2018-02-14
Ber
k
Hess
F
i
x gr
o
mp
p
n
et cha
r
ge check
commit
|
commitdiff
|
tree
2018-02-14
Berk Hes
s
Fix grompp net
charge check
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Pre
p
are
release
notes for 2018
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mar
k
Abrah
a
m
U
s
e de
a
t
h
test only
w
h
en
suppo
r
ted
commit
|
commitdiff
|
tree
2018-02-13
Mark
Ab
r
aham
Separa
t
e multisim from commrec
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraham
Analy
s
e threads on node before set
t
ing affinitie
s
commit
|
commitdiff
|
tree
2018-02-12
Mark Abra
h
am
Fix readin
g
old forc
e
field files
commit
|
commitdiff
|
tree
2018-02-09
M
ark Abraham
Merge branch release
-
2
018
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge "Merg
e
bra
n
c
h
re
l
ease-2016
i
nto
r
e
l
ease-20
1
8
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merg
e
branch release-2
0
16 into release
-
2018
commit
|
commitdiff
|
tree
2018-02-08
A
l
eksei Iupinov
Enab
l
e
debug F
P
except
i
ons
without T
P
I,
n
ot
w
ith TPI
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge "Merge branch
'
release-2
0
18' i
n
to master"
commit
|
commitdiff
|
tree
2018-02-06
M
a
rk Ab
r
aham
Pr
e
ve
n
t log file energy av
e
rage pri
n
ting dividing by
.
.
.
commit
|
commitdiff
|
tree
2018-02-02
Aleksei Iupinov
Don't print imp
o
ssible CUDA version n
u
mbe
r
s in
absence
.
.
.
commit
|
commitdiff
|
tree
2018-02-01
Paul Ba
u
er
Add information for n2t file format
commit
|
commitdiff
|
tree
2018-01-27
Mark Abraham
Remove unused declar
a
tion
commit
|
commitdiff
|
tree
2018-01-25
Mark
A
braham
Remove unused fields o
f
t_com
m
rec
commit
|
commitdiff
|
tree
2018-01-25
Mark Abraham
Reduced includes of
c
ommon header
s
in headers
commit
|
commitdiff
|
tree
2018-01-25
Mark Abrah
a
m
Removed mdrun
-
mu
l
ti
commit
|
commitdiff
|
tree
2018-01-24
Mark Abra
h
am
Ch
a
nge multi-sim tests to use -m
u
lti
d
ir
commit
|
commitdiff
|
tree
2018-01-24
Mark Abr
a
ham
Remove gm
x
_
i
nli
n
e
commit
|
commitdiff
|
tree
2018-01-24
Mark
A
bra
h
am
Teach
i
nc
l
ude sorter
to igno
r
e
c
mak
e
-test files
commit
|
commitdiff
|
tree
2018-01-24
M
ark
A
bra
h
am
Move Windows
i
cc config to
p
os
t
-
submit testing
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Re
p
lace gmx_
b
oo
l
with bool i
n
bit
m
ask functions
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
Remov
e
support for implicit s
o
lvation
commit
|
commitdiff
|
tree
2018-01-23
Mark
Abraham
Rem
o
ve to
p
olog
y
su
p
port for impl
i
cit solv
a
tion
commit
|
commitdiff
|
tree
2018-01-23
Aleksei
I
u
p
inov
Test PME CPU/GPU with wall
s
a
nd box scaling
commit
|
commitdiff
|
tree
2018-01-23
Aleks
e
i Iupinov
Wr
a
p the
P
ME t
e
sting
lo
o
p
i
n a
method for extensib
i
lity
commit
|
commitdiff
|
tree
2018-01-23
Mark Abra
h
am
Prel
i
minary cleanup be
f
ore remov
i
ng ifdef cpluspl
u
s
commit
|
commitdiff
|
tree
2018-01-19
Aleksei
I
upi
n
ov
Ad
d
a death test for the duplicate inputrec keys chec
k
ing
commit
|
commitdiff
|
tree
2018-01-19
Mar
k
A
braham
Me
r
ge "Merge branch 'release-2018' into master
"
commit
|
commitdiff
|
tree
2018-01-19
Aleksei Iupinov
Rename class B
i
asReader to struct BiasOutputSetup
commit
|
commitdiff
|
tree
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