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Change image conversion to only be build once
2018-04-25
Paul Bauer
Cha
n
g
e
image conver
s
ion to only be build once
commit
|
commitdiff
|
tree
2018-04-23
Al
e
ksei Iup
i
nov
DeviceBuffer headers ar
e
added
commit
|
commitdiff
|
tree
2018-04-23
Szilárd Páll
F
i
x
i
cc warning in post
-
submit
commit
|
commitdiff
|
tree
2018-04-21
S
zilárd P
á
ll
Add po
s
t-submit w
i
th AR
M
HPC Toolcha
i
n
commit
|
commitdiff
|
tree
2018-04-21
Szilárd Páll
Tw
e
ak P
M
E run mode che
c
ks
commit
|
commitdiff
|
tree
2018-04-21
Pa
u
l Baue
r
Convert
m
anual from LaTeX to
M
arkup
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
Second chang
e
tracking
commit
commit
|
commitdiff
|
tree
2018-04-21
Paul Ba
u
er
Intermediate
commit
t
o
t
rack
c
hanges to ma
n
ual
commit
|
commitdiff
|
tree
2018-04-17
Viveca Lindahl
Disallow -skip values
<=
0
for gmx trjcon
v
.
commit
|
commitdiff
|
tree
2018-04-17
Paul Bauer
Fix legacy topology m
e
m
ory error
commit
|
commitdiff
|
tree
2018-04-17
Mark
A
b
raha
m
Shift per-
s
tep contr
o
l l
o
gic
to do_md
commit
|
commitdiff
|
tree
2018-04-17
M
a
rk Abraha
m
Break
a
part update_constraints
commit
|
commitdiff
|
tree
2018-04-16
Szilárd
Pál
l
Add
post-submit te
s
t
with hwloc
o
ff
commit
|
commitdiff
|
tree
2018-04-16
Berk Hess
Move natoms_mol out of g
m
x_mo
l
block_t
commit
|
commitdiff
|
tree
2018-04-16
Mark
Abraham
Updated mdrun comparison
i
nfrastruc
t
ure
commit
|
commitdiff
|
tree
2018-04-13
Mark
A
braham
Cle
a
n
up const
r
ain
t
s code
commit
|
commitdiff
|
tree
2018-04-12
Mark Abraha
m
Remove use of where(
)
,
if DEBUG etc
.
commit
|
commitdiff
|
tree
2018-04-12
Mark Abraham
Reorgani
z
e e
n
ergy ev
a
lua
t
ion for EM
commit
|
commitdiff
|
tree
2018-04-10
Aleksei Iupinov
Prevent OpenCL tim
i
ng memory leak
commit
|
commitdiff
|
tree
2018-04-09
B
e
rk Hess
Conv
e
r
t
gmx_molblock_
t
to C++
commit
|
commitdiff
|
tree
2018-04-05
Mark Abraham
Simplified handli
n
g of simulation runners
commit
|
commitdiff
|
tree
2018-04-05
Mark
A
b
raham
C
reate gromacs/m
d
run m
o
d
ule and mo
v
e co
d
e the
r
e
commit
|
commitdiff
|
tree
2018-04-05
Szilárd Páll
Refactor
cj preload in th
e
n
o
nbonded
O
pen
C
L
k
e
r
n
e
ls
commit
|
commitdiff
|
tree
2018-04-04
Mark
A
bra
h
am
Q
u
i
e
t
checkpoint read
i
ng
commit
|
commitdiff
|
tree
2018-04-04
P
a
sca
l
Merz
Move checkN
u
mbe
r
OfBo
n
dedIntera
c
t
i
ons
commit
|
commitdiff
|
tree
2018-04-03
Berk Hess
Convert gmx_mto
p
_t to
C
++
commit
|
commitdiff
|
tree
2018-04-03
Mark Abraham
R
emove leftover
m
e
nti
o
n of twin-range sch
e
me
commit
|
commitdiff
|
tree
2018-04-03
Ma
r
k Abraham
M
er
g
e "Merge
b
ranch
r
elease-2018"
commit
|
commitdiff
|
tree
2018-03-29
B
e
r
k
Hess
Move f
i
le opening out of i
n
it_pull
(
)
commit
|
commitdiff
|
tree
2018-03-29
Szilárd Pál
l
Tweak
/
enable icc 18 post
-
submit tests
commit
|
commitdiff
|
tree
2018-03-29
Mag
n
us Lundborg
Imp
r
oved check of if only fo
r
ces are
c
omputed in do_pairs()
commit
|
commitdiff
|
tree
2018-03-29
Paul Baue
r
Fix cmake Sphinx detec
t
i
on for v
e
rsions >1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-29
Szilárd P
á
ll
Switch CUDA 9
.
0/g
c
c 5
t
est to CUDA 9
.
1/gcc 6
commit
|
commitdiff
|
tree
2018-03-29
B
e
rk Hess
M
o
dul
a
rize pul
l
_
c
oord_
w
or
k
_
t
commit
|
commitdiff
|
tree
2018-03-28
Mark Abraham
Free more memory in
g
rompp
a
nd mdrun
commit
|
commitdiff
|
tree
2018-03-28
Berk Hess
Remove mols fr
o
m gmx_mt
o
p_t
commit
|
commitdiff
|
tree
2018-03-28
Ma
r
k Abraham
Merge branch release-2018
commit
|
commitdiff
|
tree
2018-03-27
Mark Abr
a
ham
Clarifie
d
mdp options relating
to bonds
commit
|
commitdiff
|
tree
2018-03-27
Mark A
b
raham
More g
c
c-
8
fixes fo
r
POWER
commit
|
commitdiff
|
tree
2018-03-21
David van der Spoel
Renam
e
d ent
r
o
p
y
.
*
t
o thermochemistry
.
*
commit
|
commitdiff
|
tree
2018-03-21
M
a
r
k Abraham
Version
2
0
1
8
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mar
k
Abraham
M
e
r
ge
"Mer
g
e branch release-2016 into release-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark Abr
a
ham
Updat
e
release notes for 2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Merg
e
branch release-2016
into
releas
e
-2018
commit
|
commitdiff
|
tree
2018-03-20
Mark
Abraham
Up
d
ate use of gpu_i
d
in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Berk Hess
Disallow single sim
u
lation with
mu
l
tisim
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Update use of gpu_
i
d in Jenkin
s
commit
|
commitdiff
|
tree
2018-03-20
Mark Abrah
a
m
Update us
e
of gpu_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Add he
l
per func
t
ion
to make a vector f
r
om a
n
ArrayRef
commit
|
commitdiff
|
tree
2018-03-19
Mark Abraham
Fix VSX S
I
MD with gcc 8
commit
|
commitdiff
|
tree
2018-03-16
Paul Ba
u
er
Only free topology
w
hen allocated
commit
|
commitdiff
|
tree
2018-03-16
Be
r
k
Hess
Correct P
M
F
sign error in AWH bi
a
s
sh
a
ring
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
Improve inter-simulation signa
l
ing
commit
|
commitdiff
|
tree
2018-03-14
Mark A
b
rah
a
m
Make a persis
t
en
t
physical n
o
de communicator
commit
|
commitdiff
|
tree
2018-03-14
Ber
k
Hess
Fix mdrun signalling with AWH bi
a
s sharing
commit
|
commitdiff
|
tree
2018-03-13
Berk He
s
s
Add
A
WH fixes to release not
e
s
commit
|
commitdiff
|
tree
2018-03-13
S
zilárd Páll
Requ
i
r
e
OpenCL 1
.
2
commit
|
commitdiff
|
tree
2018-03-13
Ber
k
Hess
Fix AW
H
ensemb
l
e
check
p
ointing
commit
|
commitdiff
|
tree
2018-03-13
B
e
rk Hess
Fix AWH deconvolution when sharing
a bias
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraham
In
t
roduce constra
i
n_shake
commit
|
commitdiff
|
tree
2018-03-13
Szilárd
Páll
Fix
clang 6
.
0
with
CUDA 9
.
0
commit
|
commitdiff
|
tree
2018-03-13
M
ark
Abraham
Merge "Merge bran
c
h re
l
ease
-
2
018
"
commit
|
commitdiff
|
tree
2018-03-09
Ber
k
Hess
Correct pd
b
2gmx -mis
s
ing option
commit
|
commitdiff
|
tree
2018-03-06
Berk Hes
s
Co
n
vert t
_
filenm to C+
+
commit
|
commitdiff
|
tree
2018-03-06
Mark Abr
a
ha
m
Merge branch
r
e
l
ease-
2
018
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
Fi
x
ed dvdla
m
bda for
S
HAK
E
+
F
E
commit
|
commitdiff
|
tree
2018-03-05
Szilá
r
d Páll
Add
to
the contributor sectio
n
commit
|
commitdiff
|
tree
2018-03-01
Berk Hess
D
etect AMD S
M
T to
p
ology
commit
|
commitdiff
|
tree
2018-02-28
M
ark Abr
a
ham
Moved and removed constra
i
nt code
commit
|
commitdiff
|
tree
2018-02-28
Mark
A
braham
Reorgani
z
ed cons
t
raint code
commit
|
commitdiff
|
tree
2018-02-27
Mark Abraham
Fix G
P
U ut
i
ls test
commit
|
commitdiff
|
tree
2018-02-26
P
a
ul Bau
e
r
Ch
a
nge TNG file openi
n
g
commit
|
commitdiff
|
tree
2018-02-26
M
a
r
k Abraham
Permit def
i
ne
.
mdp field to as
s
ign values
commit
|
commitdiff
|
tree
2018-02-26
Ale
k
sei Iupinov
Advi
c
e user
s
on infinite output
of
TPI
commit
|
commitdiff
|
tree
2018-02-26
Mark
A
b
r
aham
Organize for re
c
ording 2016-era releas
e
notes and add
.
.
.
commit
|
commitdiff
|
tree
2018-02-23
Be
r
k He
s
s
Fix md integrator with Nose
-
Hoov
e
r coupling
commit
|
commitdiff
|
tree
2018-02-21
Mark Abraham
Enhanced docs of pimpl pointer hel
p
er
commit
|
commitdiff
|
tree
2018-02-16
Mark Abr
a
h
a
m
Merge branch rel
e
ase-2016 into release
-
2018
commit
|
commitdiff
|
tree
2018-02-16
Mar
k
Abraham
Bum
p
ed patch v
e
r
s
ion fo
r
next release
commit
|
commitdiff
|
tree
2018-02-16
Ber
k
Hess
Corre
c
t mu
l
tisim MPI barrier
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Merg
e
branch
r
elease-2018
int
o
master
commit
|
commitdiff
|
tree
2018-02-16
Mark
A
b
raham
Version
2
016
.
5
commit
|
commitdiff
|
tree
2018-02-15
Mark Abraham
Use struct for checkpoint
header contents
commit
|
commitdiff
|
tree
2018-02-15
A
l
e
k
sei Iupi
n
ov
Update FFTW b
u
ild to
3
.
3
.
7
commit
|
commitdiff
|
tree
2018-02-14
M
a
rk Abraham
Remove read_chec
k
point_state
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Remove support fo
r
t
px ver
s
ion
b
efor
e
5
8
/gm
x
4
.
0
commit
|
commitdiff
|
tree
2018-02-14
M
a
rk Abr
a
h
a
m
Us
e
std::v
e
c
to
r
for checkpoint outp
u
tfiles
commit
|
commitdiff
|
tree
2018-02-14
M
ark Ab
r
aham
Mer
g
e branch release-2016
into release-2018
commit
|
commitdiff
|
tree
2018-02-14
Ber
k
Hess
Fix rang
e
bug in add_selection_grou
p
s in tn
g
io
.
cpp
commit
|
commitdiff
|
tree
2018-02-14
Aleksei I
u
pin
o
v
Replace t
h
e remaining EXPECT_D
E
ATH with E
X
PECT_DEATH_IF_SUPP
.
.
.
commit
|
commitdiff
|
tree
2018-02-14
Ale
k
sei Iupinov
Add Devi
c
e
B
uffer as a typedef for cl_mem/device ponter
commit
|
commitdiff
|
tree
2018-02-14
Szilárd Páll
Remove barriers preventing
texture reference ra
c
es
commit
|
commitdiff
|
tree
2018-02-14
Berk H
e
ss
F
i
x grompp ne
t
char
g
e check
commit
|
commitdiff
|
tree
2018-02-14
B
erk Hess
Fix gr
o
mpp ne
t
charg
e
check
commit
|
commitdiff
|
tree
2018-02-14
Mark Abr
a
ham
P
r
epare release notes for 2018
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mar
k
Abraham
Use de
a
th
t
est only when supported
commit
|
commitdiff
|
tree
2018-02-13
Mar
k
A
brah
a
m
S
e
parate multisim
from commrec
commit
|
commitdiff
|
tree
2018-02-12
Mark Ab
r
a
ham
Anal
y
se threads
o
n no
d
e b
e
fore settin
g
af
f
i
n
i
ties
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraha
m
F
i
x reading old fo
r
ce fi
e
ld files
commit
|
commitdiff
|
tree
2018-02-09
Mark
Abraham
Merge branch releas
e
-2
0
18
commit
|
commitdiff
|
tree
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