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Improve mimic module
2019-03-20
M
ar
k
Abr
a
ham
Imp
r
ove mimic module
commit
|
commitdiff
|
tree
2019-03-19
P
rashant
h
Kandur
i
Move initialize_la
m
bdas(
.
.
.
) to
s
tate
commit
|
commitdiff
|
tree
2019-03-18
P
aul Baue
r
Simple tests for C-sty
l
e string comparison
commit
|
commitdiff
|
tree
2019-03-18
Prashanth
Kanduri
Moving do_constraints_firs
t
(
.
.
.
) to constr
.
h
commit
|
commitdiff
|
tree
2019-03-14
Berk H
e
s
s
Fix
c
ompil
a
tion iss
u
e
commit
|
commitdiff
|
tree
2019-03-13
S
z
i
l
árd P
á
ll
R
e
org
a
nize sea
r
c
h-ti
m
e cod
e
in do_force_cutsVERLET
commit
|
commitdiff
|
tree
2019-03-13
S
zilárd Páll
A
dd haveGpuBondedWor
k
flag
t
o PpForceWorkload
commit
|
commitdiff
|
tree
2019-03-13
Szilárd Páll
Start m
o
d
u
lari
z
in
g
force
workload setup
commit
|
commitdiff
|
tree
2019-03-13
Paul Bauer
R
emo
v
e custo
m
datastructure in vsit
e
preproces
s
ing
commit
|
commitdiff
|
tree
2019-03-13
Paul Bauer
Fix errors caused by automatic rebase
commit
|
commitdiff
|
tree
2019-03-12
Mark Abra
h
am
Fix mem
o
ry leak
commit
|
commitdiff
|
tree
2019-03-08
Berk Hess
Cle
a
n
u
p
calc_verle
t
_buffer_size()
commit
|
commitdiff
|
tree
2019-03-08
Paul Bauer
Minor refactori
n
g in v
s
i
te_
p
arm
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
Remove i
n
e
ff
e
c
t
i
v
e
code for writ
i
n
g
mo
r
e TER
f
ield
s
.
.
.
commit
|
commitdiff
|
tree
2019-03-06
Mark A
b
raham
Clean up use
o
f lo
o
p in
d
ices
commit
|
commitdiff
|
tree
2019-03-06
Berk Hess
Clean up nbn
x
m bounding bo
x
functions
commit
|
commitdiff
|
tree
2019-03-06
Berk Hess
Clean up nbnxm boun
d
ing
b
ox
e
s
commit
|
commitdiff
|
tree
2019-03-06
Berk Hess
Convert nbnxm bounding box to a
s
tr
u
ct
commit
|
commitdiff
|
tree
2019-03-06
Mark Abr
a
ham
Revert "Elimi
n
ate mdlib/md
r
un
.
h
"
commit
|
commitdiff
|
tree
2019-03-06
Mark Ab
r
a
h
am
Elim
i
nate mdlib/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-06
Ma
r
k
A
braham
Minor moder
n
ization in gmx
_
dump
commit
|
commitdiff
|
tree
2019-03-05
B
e
rk Hess
Turn n
b
nxn_grid_t i
n
to a class
commit
|
commitdiff
|
tree
2019-03-02
Sz
i
lárd Páll
Encapsulate force output setup i
n
d
o_force_*
commit
|
commitdiff
|
tree
2019-03-02
M
ar
k
Abraham
Merge branch
r
e
l
ease-2019
commit
|
commitdiff
|
tree
2019-03-02
M
a
rk Abraham
Remove d
e
funct mdrun opti
o
ns
commit
|
commitdiff
|
tree
2019-02-27
Jukka Maat
t
a
Make OpenCL dumm
y
Ker
n
el
to require a input
parame
t
er
commit
|
commitdiff
|
tree
2019-02-26
M
a
rk Abraham
Add new
line to trjconv
no
t
i
c
e to users
commit
|
commitdiff
|
tree
2019-02-25
Pras
h
a
nth Kandu
r
i
Moving
d
o
_pb
c
_mtop(
.
.
.
)
functions t
o
pbcutils from
.
.
.
commit
|
commitdiff
|
tree
2019-02-25
Paul Bauer
Refactor ExclusionBlocks
commit
|
commitdiff
|
tree
2019-02-25
Mark Abrah
a
m
De-duplicate gmx_tmpnam
a
nd g
m
x_fopen_te
m
pora
r
y
commit
|
commitdiff
|
tree
2019-02-23
B
erk Hess
Move all nbnxm p
r
uning de
t
ail
s
i
nt
o
module
commit
|
commitdiff
|
tree
2019-02-23
B
erk H
e
ss
Hide inte
r
nal
s
of nbnxm
par
l
ist
commit
|
commitdiff
|
tree
2019-02-22
Paul Bauer
Add tests for Exclu
s
io
n
Blocks
commit
|
commitdiff
|
tree
2019-02-21
P
aul
B
au
e
r
Reor
g
a
n
iz
e
release not
e
s
commit
|
commitdiff
|
tree
2019-02-21
Berk Hess
Minor nbn
x
m
cl
e
anu
p
commit
|
commitdiff
|
tree
2019-02-21
Berk Hess
Clean up nbnx
m
enums
commit
|
commitdiff
|
tree
2019-02-21
Artem Zhmurov
Test
f
or LINC
S
and SHAKE cons
t
raints
.
commit
|
commitdiff
|
tree
2019-02-21
Berk Hess
Si
m
p
li
f
y make_p
a
i
r
l
i
s
t
() call
sig
n
at
u
re
commit
|
commitdiff
|
tree
2019-02-20
Paul Bauer
Fix releas
e
notes format
t
ing
commit
|
commitdiff
|
tree
2019-02-17
Szi
l
árd Páll
Impro
v
e GPU target compa
t
i
b
il
i
ty er
r
or message
commit
|
commitdiff
|
tree
2019-02-17
Berk He
s
s
Us
e
en
u
m clas
s
f
o
r nbnxm
localit
y
commit
|
commitdiff
|
tree
2019-02-17
Be
r
k Hess
Extr
a
c
t nbnxm grid
.
h and
pairlistwork
.
h
commit
|
commitdiff
|
tree
2019-02-17
Berk Hess
Fix compiler warnings
commit
|
commitdiff
|
tree
2019-02-17
B
e
rk Hes
s
Move n
b
nxm
d
etails from sim_
u
til
.
cpp to module
commit
|
commitdiff
|
tree
2019-02-16
Berk Hess
Mov
e
nbnxn fil
e
s
to nbnxm directory
commit
|
commitdiff
|
tree
2019-02-15
Szi
l
árd Páll
Extend GpuEve
n
tS
y
nchronizer t
o
allow on-d
e
vice sync
commit
|
commitdiff
|
tree
2019-02-15
Semen Yesylevs
k
yy
Fixe
d
misleading
word
i
ng f
o
r m
e
mbed option
.
commit
|
commitdiff
|
tree
2019-02-15
Semen Yesylevskyy
Add new suggeste
d
external
t
r
ajectory a
n
al
y
sis tool
commit
|
commitdiff
|
tree
2019-02-15
Paul Bauer
Fix memory i
s
sues
in preproc
e
ss
commit
|
commitdiff
|
tree
2019-02-15
P
a
ul Bau
e
r
Refacto
r
v
s
ite topology
commit
|
commitdiff
|
tree
2019-02-15
Paul Bauer
Fix tune
_
pme
commit
|
commitdiff
|
tree
2019-02-13
M
ark Abraham
Improved e
l
ectric-field docs
commit
|
commitdiff
|
tree
2019-02-13
S
zilárd Pál
l
Dis
a
bl
e
instruction fusio
n
on Power8
commit
|
commitdiff
|
tree
2019-02-13
Mark Abraham
Reduce couplin
g
t
o
pad
d
edvector
.
h
commit
|
commitdiff
|
tree
2019-02-13
Pa
u
l Bau
e
r
Move sim
u
l
a
ted tempe
r
ing default setting
commit
|
commitdiff
|
tree
2019-02-12
Mark Abraham
Quiet clang warnin
g
commit
|
commitdiff
|
tree
2019-02-12
Paul Bauer
Re
f
ac
t
or t_restp
commit
|
commitdiff
|
tree
2019-02-11
Christian Blau
view on MultiDimArray
commit
|
commitdiff
|
tree
2019-02-11
Paul Bauer
Refactor t_hack to MoleculePa
t
che
s
commit
|
commitdiff
|
tree
2019-02-11
Paul Ba
u
er
F
ix bug in residue
type
r
e
a
d
i
ng
commit
|
commitdiff
|
tree
2019-02-09
Berk
H
ess
D
i
sallow rerun
w
ith per
t
ur
b
ed masses
o
r cons
t
raint
s
commit
|
commitdiff
|
tree
2019-02-08
Mark Abraha
m
Fix
I
ntel compiler
warning
commit
|
commitdiff
|
tree
2019-02-08
D
a
vi
d
va
n
der Spoel
Increas
e
t
o
lerance
in Angle test
.
commit
|
commitdiff
|
tree
2019-02-08
Thomas Ullmann
separated
.
rst documenta
t
ion of
dihedr
a
l
PCA and
h
y
d
rogen
.
.
.
commit
|
commitdiff
|
tree
2019-02-07
Christian
B
lau
mdspan -
add bracket op
e
rator
s
li
c
ing
commit
|
commitdiff
|
tree
2019-02-07
Rolan
d
Schul
z
Rever
t
size to b
e
unsigned
f
o
r A
r
rayRef
commit
|
commitdiff
|
tree
2019-02-06
Paul Bauer
Ref
a
ctor t_ha
c
kblock
commit
|
commitdiff
|
tree
2019-02-06
B
e
rk Hess
Fix segfa
u
lt with EM, DD an
d
group sc
h
eme
commit
|
commitdiff
|
tree
2019-02-04
R
o
land Schu
l
z
Re
n
ame
a
ll so
u
r
c
e file
s
f
rom - to _ for cons
i
s
t
e
n
c
y
.
commit
|
commitdiff
|
tree
2019-02-04
Rol
a
n
d
Schulz
Fix cmake poli
c
y
warn
i
ng
commit
|
commitdiff
|
tree
2019-01-30
Mark Ab
r
aham
Me
r
ge remot
e
branch r
e
lease-2018 in
t
o release
-
2019
commit
|
commitdiff
|
tree
2019-01-30
Mark
A
brah
a
m
Fix release n
o
t
e
s issue links
commit
|
commitdiff
|
tree
2019-01-30
Mark Abraham
Fix releas
e
notes issue
l
inks
commit
|
commitdiff
|
tree
2019-01-28
Roland
Sc
h
ulz
Reso
l
v
e
C++14 TOD
O
s
commit
|
commitdiff
|
tree
2019-01-28
Mar
k
Abraham
Stop trying to c
h
eck nv
c
c
on Windows
commit
|
commitdiff
|
tree
2019-01-28
Ma
r
k
Abr
a
ham
Bump CUDA requireme
n
t to 9
.
0
commit
|
commitdiff
|
tree
2019-01-26
Rola
n
d Schulz
Fix clang
warning
commit
|
commitdiff
|
tree
2019-01-25
Roland Sc
h
ulz
R
equire C++14
commit
|
commitdiff
|
tree
2019-01-25
Mark Abraham
Requir
e
clang 3
.
6
commit
|
commitdiff
|
tree
2019-01-25
M
a
rk Abraham
Fix p
o
st-sub
m
it buil
d
commit
|
commitdiff
|
tree
2019-01-25
M
ark Abra
h
am
Bump r
e
quired gc
c
co
m
p
iler to 5
.
1
commit
|
commitdiff
|
tree
2019-01-25
Mark A
b
ra
h
am
Use nativ
e
cma
k
e C++11 support
commit
|
commitdiff
|
tree
2019-01-24
Paul Bauer
Change gco
v
to run o
n
bs-mic
commit
|
commitdiff
|
tree
2019-01-24
Paul
B
auer
Change gcov to
run
o
n bs-mic
commit
|
commitdiff
|
tree
2019-01-23
R
oland Schulz
R
ename gmx Var
i
a
nt to
Any
commit
|
commitdiff
|
tree
2019-01-23
Christian Blau
Multidimensio
n
a
l
data in ca
n
o
n
ica
l
layout
.
commit
|
commitdiff
|
tree
2019-01-23
Paul B
a
uer
I
n
tro
d
uce string comparison functi
o
n
commit
|
commitdiff
|
tree
2019-01-22
Berk
H
ess
Add
u
tility method
t
o NbnxnPairlistGpu
commit
|
commitdiff
|
tree
2019-01-22
Berk Hess
R
e
move now usu
s
ed GPU alloc
/
f
ree fu
n
ct
i
ons
commit
|
commitdiff
|
tree
2019-01-22
Berk Hess
Convert Nb
n
xnPa
i
rlistGpu to C++
commit
|
commitdiff
|
tree
2019-01-22
Mark Abra
h
am
Rem
o
ve init_md a
n
d imp
r
ove init_em
commit
|
commitdiff
|
tree
2019-01-22
Christoph Junghans
gmxManageLmfit
.
cmake: enfo
r
c
e
usa
g
e of 7
.
0
commit
|
commitdiff
|
tree
2019-01-21
Szi
l
árd
P
áll
Add CUDA CC 7
.
5
(
Turin
g
) supp
o
rt with nvcc
commit
|
commitdiff
|
tree
2019-01-21
Berk
H
ess
Convert
nbnxn_ato
m
d
ata_t
t
o
C++
commit
|
commitdiff
|
tree
2019-01-21
Paul
B
auer
Refactor ResidueTypes
commit
|
commitdiff
|
tree
2019-01-18
Paul
B
auer
Change on
e
gmx_mtop_t ato
m
lo
o
p to C++
commit
|
commitdiff
|
tree
2019-01-18
Mark Abraham
Remove ctest section called simple
commit
|
commitdiff
|
tree
2019-01-18
M
.
Er
i
c Irrgang
R
emove
.
t
ravis
.
yml Travis-CI
config
file
.
commit
|
commitdiff
|
tree
2019-01-17
Paul Bauer
Change Resid
u
eTypes to class
commit
|
commitdiff
|
tree
2019-01-16
Mark Abraha
m
Migrate te
s
t
c
onf
i
gurati
o
n off bs_ma
c
commit
|
commitdiff
|
tree
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