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Change image conversion to only be build once
2018-04-25
Paul
Bauer
Change ima
g
e conversion to
o
n
l
y
be build once
commit
|
commitdiff
|
tree
2018-04-23
Aleks
e
i Iup
i
nov
DeviceBuf
f
er head
e
rs are
a
dded
commit
|
commitdiff
|
tree
2018-04-23
S
z
ilá
r
d
Pál
l
Fi
x
icc
warning in
p
o
st-submit
commit
|
commitdiff
|
tree
2018-04-21
S
z
i
l
á
rd Páll
Add pos
t
-
s
ubmit with ARM
HPC Tool
c
hain
commit
|
commitdiff
|
tree
2018-04-21
Szilárd Páll
Tweak PME ru
n
mode
c
hecks
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
Convert manual fro
m
L
a
Te
X
to
M
a
r
kup
commit
|
commitdiff
|
tree
2018-04-21
Paul Ba
u
er
Second ch
a
nge trackin
g
commi
t
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
Intermediate commi
t
to track changes to manual
commit
|
commitdiff
|
tree
2018-04-17
V
i
veca
L
inda
h
l
Di
s
allow
-
s
ki
p
va
l
ues <=
0 for gm
x
t
rjcon
v
.
commit
|
commitdiff
|
tree
2018-04-17
P
a
u
l Bauer
Fix le
g
acy top
o
logy
m
em
o
ry er
r
or
commit
|
commitdiff
|
tree
2018-04-17
Mark Abr
a
ham
Shift
per-step control logic to do_md
commit
|
commitdiff
|
tree
2018-04-17
Mark Abraham
Brea
k
apa
r
t update
_
constraints
commit
|
commitdiff
|
tree
2018-04-16
Szil
á
rd Páll
Add post-submit test with hwloc off
commit
|
commitdiff
|
tree
2018-04-16
Berk Hess
Move natoms_mol out o
f
gmx_mol
b
l
o
ck_t
commit
|
commitdiff
|
tree
2018-04-16
M
a
rk
A
bra
h
am
Updated mdrun comparison infrastructure
commit
|
commitdiff
|
tree
2018-04-13
Mark Abraham
Cl
e
an up cons
t
raints code
commit
|
commitdiff
|
tree
2018-04-12
Mark A
b
r
aham
Remove use o
f
wh
e
re(), if DE
B
UG
etc
.
commit
|
commitdiff
|
tree
2018-04-12
M
ark Abraham
Reorganize energy evaluat
i
on for EM
commit
|
commitdiff
|
tree
2018-04-10
Aleks
e
i Iu
p
i
n
ov
Preven
t
OpenCL timi
n
g
memor
y
l
eak
commit
|
commitdiff
|
tree
2018-04-09
Be
r
k Hess
C
o
nvert gmx_mo
l
block_t to
C++
commit
|
commitdiff
|
tree
2018-04-05
Mark Ab
r
ah
a
m
S
i
mplified h
a
nd
l
ing of si
m
u
l
ation runners
commit
|
commitdiff
|
tree
2018-04-05
Mark Abraham
Create gr
o
ma
c
s/mdrun module
a
nd m
o
ve c
o
d
e
there
commit
|
commitdiff
|
tree
2018-04-05
Szilárd Páll
Refactor
cj
preloa
d
in the
n
onbonded OpenCL
k
ernels
commit
|
commitdiff
|
tree
2018-04-04
Mark Abraham
Quiet c
h
eckpoint reading
commit
|
commitdiff
|
tree
2018-04-04
Pascal M
e
rz
Move chec
k
NumberOfBo
n
dedInteract
i
ons
commit
|
commitdiff
|
tree
2018-04-03
Be
r
k Hess
Convert gmx_mtop_t
t
o
C++
commit
|
commitdiff
|
tree
2018-04-03
M
a
r
k Abr
a
ham
R
emo
v
e leftover mention of twin-range
s
cheme
commit
|
commitdiff
|
tree
2018-04-03
Mark Abraha
m
Mer
g
e
"
Merge branch relea
s
e-2
0
18"
commit
|
commitdiff
|
tree
2018-03-29
Berk H
e
ss
Move
f
ile op
e
ning out of init_pull()
commit
|
commitdiff
|
tree
2018-03-29
S
z
ilárd Páll
T
w
e
ak
/
enable icc 18
p
ost-
s
ubmit test
s
commit
|
commitdiff
|
tree
2018-03-29
M
agnus
L
undborg
Im
p
roved che
c
k of
if only forces are
c
o
m
puted
in
d
o_pai
r
s()
commit
|
commitdiff
|
tree
2018-03-29
Paul Baue
r
Fix cm
a
ke Sphinx det
e
ction for ve
r
sions
>
1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-29
Szilárd
Páll
Switch CUDA 9
.
0/gcc 5 test
to CUDA
9
.
1/gc
c
6
commit
|
commitdiff
|
tree
2018-03-29
Berk Hes
s
Modularize pu
l
l_coord_
w
or
k
_t
commit
|
commitdiff
|
tree
2018-03-28
Mark
A
braham
F
ree more memory
i
n
grompp and mdrun
commit
|
commitdiff
|
tree
2018-03-28
Berk Hess
Remove
m
ols
from gm
x
_mt
o
p_t
commit
|
commitdiff
|
tree
2018-03-28
Mark Abraham
M
e
r
ge
branch re
l
ease-2
0
18
commit
|
commitdiff
|
tree
2018-03-27
M
a
r
k
Abraham
Clari
f
ied m
d
p options rel
a
ting
t
o bonds
commit
|
commitdiff
|
tree
2018-03-27
Mark
Ab
r
aham
More gcc-8 fixes for POWER
commit
|
commitdiff
|
tree
2018-03-21
David van der Spoel
R
enamed entropy
.
*
t
o t
h
ermochem
i
stry
.
*
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Version 2018
.
1
commit
|
commitdiff
|
tree
2018-03-21
M
a
rk Abrah
a
m
Mer
g
e
"Merge br
a
nch release-2016 into re
l
ease
-
2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mar
k
Abraham
Update release
notes for 2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark A
b
ra
h
am
Merge branch release-2016 int
o
r
e
l
ease-201
8
commit
|
commitdiff
|
tree
2018-03-20
Mark
Abraha
m
U
pdate use of
gpu_id i
n
Jenkins
commit
|
commitdiff
|
tree
2018-03-20
B
erk H
e
ss
D
isallow si
n
gle
simulation with multisi
m
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Update use of gp
u
_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Ma
r
k
Abrah
a
m
Update use
o
f gpu_id in Jen
k
ins
commit
|
commitdiff
|
tree
2018-03-20
Mark
A
b
r
aham
A
dd helper function to
m
ake a ve
c
to
r
from
a
n Array
R
ef
commit
|
commitdiff
|
tree
2018-03-19
Mark Abraham
F
ix V
S
X SIMD
with
gcc 8
commit
|
commitdiff
|
tree
2018-03-16
Paul Bauer
Only free to
p
o
l
og
y
when allocated
commit
|
commitdiff
|
tree
2018-03-16
Berk Hess
Correct PMF sign
e
r
ro
r
i
n
AWH bias sharing
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
Improve inter
-
s
i
mul
a
tion sign
a
l
i
ng
commit
|
commitdiff
|
tree
2018-03-14
Mark
A
b
raham
Make
a persistent
p
hysical node
c
ommu
n
ica
t
or
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
Fix mdrun s
i
gnal
l
ing with A
W
H bia
s
sharing
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
Ad
d
AWH fixes to release notes
commit
|
commitdiff
|
tree
2018-03-13
Szilárd Páll
R
e
qui
r
e
OpenCL 1
.
2
commit
|
commitdiff
|
tree
2018-03-13
B
e
rk Hess
Fix AWH ens
e
mble checkpointing
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
Fix AWH
deconvolu
t
ion when sh
a
ring a bi
a
s
commit
|
commitdiff
|
tree
2018-03-13
M
ark Abraham
Introd
u
ce
c
onst
r
ain_shake
commit
|
commitdiff
|
tree
2018-03-13
S
zilárd
Páll
F
ix c
l
ang 6
.
0
wi
t
h CU
D
A 9
.
0
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraham
Mer
g
e
"
M
erg
e
bra
n
ch r
e
lease-2018"
commit
|
commitdiff
|
tree
2018-03-09
Berk Hess
Co
r
rect pdb
2
g
m
x
-missing optio
n
commit
|
commitdiff
|
tree
2018-03-06
Ber
k
Hes
s
C
o
nvert t_
f
ile
n
m to C++
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
Merge branch
re
l
ea
s
e-2018
commit
|
commitdiff
|
tree
2018-03-06
Mar
k
A
b
raham
F
ixed
d
vdlambda for SHAKE + FE
commit
|
commitdiff
|
tree
2018-03-05
Szil
á
rd Pá
l
l
Add to the contribut
o
r
section
commit
|
commitdiff
|
tree
2018-03-01
B
e
rk
H
ess
Detect AM
D
SMT
topology
commit
|
commitdiff
|
tree
2018-02-28
M
ark Abraham
M
oved a
n
d
removed
c
onstrai
n
t code
commit
|
commitdiff
|
tree
2018-02-28
Mark Abraham
Reorganized constraint
c
ode
commit
|
commitdiff
|
tree
2018-02-27
Mark
A
braham
Fix GPU
u
t
ils te
s
t
commit
|
commitdiff
|
tree
2018-02-26
Paul B
a
uer
Change TNG file opening
commit
|
commitdiff
|
tree
2018-02-26
M
ark
Abraham
Permit define
.
mdp field to
a
s
sign values
commit
|
commitdiff
|
tree
2018-02-26
A
leks
e
i Iupinov
A
dvice
users
on infin
i
te out
p
ut
o
f
TPI
commit
|
commitdiff
|
tree
2018-02-26
M
ar
k
Abraham
Organize fo
r
record
i
ng 2016
-
era release notes and add
.
.
.
commit
|
commitdiff
|
tree
2018-02-23
Be
r
k Hess
Fix md int
e
grato
r
w
i
th Nose-Hoover coupl
i
n
g
commit
|
commitdiff
|
tree
2018-02-21
Ma
r
k Abraham
Enh
a
nced doc
s
of pimpl pointer helper
commit
|
commitdiff
|
tree
2018-02-16
Mark
A
bra
h
am
Merge branch
r
elease-2016 i
n
to release-2018
commit
|
commitdiff
|
tree
2018-02-16
Mark A
b
ra
h
am
Bumped
p
atch
version for nex
t
r
elease
commit
|
commitdiff
|
tree
2018-02-16
Berk
Hess
Co
r
rect multis
i
m MPI barrier
commit
|
commitdiff
|
tree
2018-02-16
M
ark Abraham
Merge branch release-
2
01
8
into
master
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Version 2
0
16
.
5
commit
|
commitdiff
|
tree
2018-02-15
Mark Abr
a
ham
Use struc
t
f
or che
c
kpoint header co
n
t
ents
commit
|
commitdiff
|
tree
2018-02-15
Alek
s
e
i
I
upinov
Update FFTW build to
3
.
3
.
7
commit
|
commitdiff
|
tree
2018-02-14
Mark
Abr
a
ham
Remove read_checkpoint
_
state
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Rem
o
ve support for tpx versi
o
n
before 58/gmx4
.
0
commit
|
commitdiff
|
tree
2018-02-14
Mar
k
Abraham
Use std::vec
t
or for ch
e
ckpoint outputfiles
commit
|
commitdiff
|
tree
2018-02-14
Mark
Abraham
Merge branc
h
release-201
6
into
r
el
e
ase-2018
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Fix range bu
g
in add_selec
t
i
o
n_
g
roups in tngio
.
cpp
commit
|
commitdiff
|
tree
2018-02-14
Aleksei Iupinov
Replac
e
t
h
e
remaining EXPE
C
T_DEATH with EX
P
ECT_DEATH_IF_SUP
P
.
.
.
commit
|
commitdiff
|
tree
2018-02-14
Aleksei Iupinov
Add
D
e
v
i
ceBuffer as
a
t
ypede
f
for cl_mem/d
e
vice
po
n
te
r
commit
|
commitdiff
|
tree
2018-02-14
Szilárd Páll
R
e
move barriers preventing texture r
e
f
e
rence races
commit
|
commitdiff
|
tree
2018-02-14
Berk
H
ess
Fix grompp net charge
c
heck
commit
|
commitdiff
|
tree
2018-02-14
B
e
rk
Hess
Fix grompp net
c
h
arge c
h
eck
commit
|
commitdiff
|
tree
2018-02-14
M
a
rk Abraham
Prepare
r
elease
n
ot
e
s for 2018
.
1
commit
|
commitdiff
|
tree
2018-02-13
M
a
rk Abraham
U
s
e death test only w
h
en supported
commit
|
commitdiff
|
tree
2018-02-13
Mark Abraham
Separate multisim
fr
o
m com
m
rec
commit
|
commitdiff
|
tree
2018-02-12
Mar
k
A
b
raha
m
Analyse
th
r
eads on no
d
e
b
e
f
ore sett
i
ng affinities
commit
|
commitdiff
|
tree
2018-02-12
M
a
rk A
b
r
a
ham
Fix
r
ead
i
n
g
o
ld
force field files
commit
|
commitdiff
|
tree
2018-02-09
Mark Abraham
Merge branch
r
elease-201
8
commit
|
commitdiff
|
tree
next