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Removed unnecessary static declarations for command-line parsing
2017-07-19
David van der S
p
oel
Removed
u
n
n
ecessar
y
stati
c
d
e
clara
t
ion
s
for com
m
and
.
.
.
commit
|
commitdiff
|
tree
2017-07-14
Mark Abraham
Implemen
t
ed g
r
ompp -po for
options-style mdp ha
n
dling
commit
|
commitdiff
|
tree
2017-07-14
Mark Abr
a
ham
Clean
u
p
c
make build host d
e
te
c
tion
commit
|
commitdiff
|
tree
2017-07-13
Mark A
b
raham
Cle
a
n up
gm
x
_mdr
u
n()
commit
|
commitdiff
|
tree
2017-07-13
Mark A
b
rah
a
m
Clea
n
ed up
mdrunner
_
start_
t
hreads
commit
|
commitdiff
|
tree
2017-07-11
R
o
l
and S
c
hulz
PME-
g
ather
:
mak
e
va
r
i
a
b
l
es l
o
cal
a
nd const
commit
|
commitdiff
|
tree
2017-07-11
Teemu M
u
rtola
Support scoped
key-v
a
l
u
e t
r
ee transfo
r
m rul
e
s
commit
|
commitdiff
|
tree
2017-07-07
Mark Abraham
Refactor error
han
d
ling in
i
nit_gpu
commit
|
commitdiff
|
tree
2017-07-04
Mar
k
Abraha
m
Clean up pick_nb
n
xn_resources
commit
|
commitdiff
|
tree
2017-07-01
Mark
Abraham
Cleaned up
G
PU emulatio
n
logic
commit
|
commitdiff
|
tree
2017-06-30
Teemu Murtol
a
Fix b
o
o
lean serialization
commit
|
commitdiff
|
tree
2017-06-30
Teemu Murtol
a
Extend key-value
tree
c
omparison and tests
commit
|
commitdiff
|
tree
2017-06-28
Mark Abraham
Cleaned up high-l
e
v
el boolean va
r
iable
naming
commit
|
commitdiff
|
tree
2017-06-28
Mark Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-06-27
Teemu Murtola
Do n
o
t
u
se conf-ma
n
.
py f
o
r non-ma
n
p
a
ge do
c
b
uil
d
s
commit
|
commitdiff
|
tree
2017-06-27
M
a
rk Abraham
Minor i
m
provements
to t
e
st configs
commit
|
commitdiff
|
tree
2017-06-26
Erik
L
i
ndahl
F
ix ARM NEON sim
d
d
eb
u
g builds
commit
|
commitdiff
|
tree
2017-06-26
Szilár
d
Páll
Ad
d
A
R
M_NEO
N
_ASIMD post-su
b
mit test
commit
|
commitdiff
|
tree
2017-06-26
Jiri Kraus
Updated application clock
handling on Pascal
+
G
P
Us
commit
|
commitdiff
|
tree
2017-06-22
Mark Abr
a
ham
Consolidated logic for
c
hoosing numb
e
r of thread-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
Ma
r
k Abra
h
am
Replace misnamed nbnxn_gpu
_
acceler
a
t
i
on_supported
commit
|
commitdiff
|
tree
2017-06-22
Mark
Ab
r
aham
C
o
nso
l
idate
a
nd fix logic for md
r
un -nb and
-
gpuid
commit
|
commitdiff
|
tree
2017-06-21
S
zilárd Páll
Re-enabl
e
lost DD warnin
g
+ minor code
m
odern
i
zatio
n
commit
|
commitdiff
|
tree
2017-06-21
Mark Abraham
Reform ngpu variab
l
e
commit
|
commitdiff
|
tree
2017-06-21
Mark Abraham
Remo
v
e
bU
s
e
rSetG
p
u
Ids field
commit
|
commitdiff
|
tree
2017-06-12
Mark Abrah
a
m
Move gmx_p
a
r
se
_
gpu_id
out
o
f check
i
ng function
commit
|
commitdiff
|
tree
2017-06-12
Aleks
e
i
Iupi
n
ov
S
tore a physica
l
nod
e
commu
n
icator i
n
t_commrec
commit
|
commitdiff
|
tree
2017-06-11
Magnus
Lundborg
U
pdated T
N
G
to
v
ersion
1
.
8
commit
|
commitdiff
|
tree
2017-05-31
Ma
r
k Abrah
a
m
New q
u
ote
commit
|
commitdiff
|
tree
2017-05-29
Teemu Mu
r
tola
A
void some i
n
correct beh
a
v
ior with
gmx solva
t
e
commit
|
commitdiff
|
tree
2017-05-29
Teemu Murtol
a
Remove pb
c
u
til <-> mdty
p
e
s
c
y
c
lic
d
ependency
commit
|
commitdiff
|
tree
2017-05-29
Vedr
a
n M
i
letić
Standard
i
ze
u
se of |Gromacs| in reST docs
commit
|
commitdiff
|
tree
2017-05-26
Mark Abraha
m
Test
invs
i
x
throo
t
function as intended
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Updated use of compil
e
r specifiers in test
i
n
g
commit
|
commitdiff
|
tree
2017-05-15
Mark
Abraham
Updated use of
gc
c
-5 speci
f
i
e
rs
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Update clang static analyzer slave
to use version 4
commit
|
commitdiff
|
tree
2017-05-14
Mark
A
braham
Update clan
g
-4
commit
|
commitdiff
|
tree
2017-05-14
Justin Lemkul
Clarificat
i
ons
t
o editconf
hel
p
text
.
commit
|
commitdiff
|
tree
2017-05-14
Justin Lemkul
Clarifi
c
ations to
editconf he
l
p text
.
commit
|
commitdiff
|
tree
2017-05-09
Mark A
b
r
a
ham
Fix form
a
t
t
ing of MKL cmake docs
commit
|
commitdiff
|
tree
2017-05-09
Ma
r
k Abraham
M
erge b
r
anch r
e
leas
e
-2016
commit
|
commitdiff
|
tree
2017-05-09
Mark A
b
raham
Cleane
d
u
p memory
u
sage in gmx t
r
a
j
an
d
trjconv
commit
|
commitdiff
|
tree
2017-04-19
Berk
H
ess
F
ix unuse
d
SIMD PME table
kernel
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraham
M
inor change to GPU comp
a
tibility reporting hand
l
ing
commit
|
commitdiff
|
tree
2017-04-17
Ma
r
k Abraham
P
ropose a post-subm
i
t m
a
t
rix
commit
|
commitdiff
|
tree
2017-04-17
Teemu Murtola
Consistent approach
for whole
-
program tests
commit
|
commitdiff
|
tree
2017-03-31
M
a
rk Abraham
Merge
b
ranch release-2016
commit
|
commitdiff
|
tree
2017-03-22
Mark A
b
raham
Add section to user
g
uide f
o
r mana
g
ing simul
a
tions
commit
|
commitdiff
|
tree
2017-03-17
M
.
Eric Irr
g
ang
Add an extra v
e
rbose tar
g
et for
d
ocs
commit
|
commitdiff
|
tree
2017-03-16
Szilárd Páll
Prin
t
c
o
de of unknown O
p
enCL error
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraha
m
M
erge branch r
e
l
e
ase-2016
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraham
Bumped ver
s
i
o
n to prepare for next patch release
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Vers
i
on 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mar
k
Abraha
m
Mod
e
r
nize w
r
ite_
i
n
p
f
ile
commit
|
commitdiff
|
tree
2017-03-13
Ma
r
k Abraham
Mod
e
rnize read_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Ake S
a
ndgren
F
i
x t
u
ne_pme detection of GPU su
p
port
commit
|
commitdiff
|
tree
2017-03-13
Ake San
d
gre
n
Fi
x
spacing i
n
tune_pme call
t
o thread-mpi mdr
u
n
commit
|
commitdiff
|
tree
2017-03-09
S
zilárd Páll
Fix mdrun h
a
ngin
g
upon ex
i
t with sep PME ranks
commit
|
commitdiff
|
tree
2017-03-07
Mark Abraham
Fix minor
issues in gmx traj -av -af
commit
|
commitdiff
|
tree
2017-03-04
Te
e
mu Murt
o
la
Remo
v
e MDModules use from mdlib
commit
|
commitdiff
|
tree
2017-03-04
David van der S
p
oel
Remo
v
es ro
g
ue
p
ri
n
tin
g
to
x
vg file in gmx mindist
commit
|
commitdiff
|
tree
2017-03-04
Teemu Mur
t
o
la
Split m
d
module facets to differen
t
interface
s
commit
|
commitdiff
|
tree
2017-03-04
M
a
rk Abr
a
ham
Fixes for xl compilers
1
3
.
1
.
5
o
n
P
ower8
commit
|
commitdiff
|
tree
2017-02-20
Mark Abrah
a
m
A
d
d test
s
for old gm
x
energy fun
c
tionality
commit
|
commitdiff
|
tree
2017-02-17
Mark Abraham
U
s
e gmx::Mutex
and gmx::loc
k
_guard to fi
x
some issues
commit
|
commitdiff
|
tree
2017-02-15
M
ark Abrah
a
m
Merge b
r
an
c
h
re
l
e
ase-5-1 into
rele
a
se-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark
Abraham
Reduc
e
compilation coupling
commit
|
commitdiff
|
tree
2017-02-10
Ma
r
k Abraham
C
o
rrected output
of gmx do_dssp -
s
c
commit
|
commitdiff
|
tree
2017-02-09
Teemu Murt
o
la
M
ulti-rank thread affi
n
ity t
e
sts
commit
|
commitdiff
|
tree
2017-02-09
M
ark
Abraham
C
ompl
e
te th
e
re
m
oval of s
t
at
e
ful RNG
commit
|
commitdiff
|
tree
2017-02-09
M
ark Abraham
Improved state_change_
n
atoms and used it more
commit
|
commitdiff
|
tree
2017-02-09
Teemu M
u
rtola
Documen
t
k
ey-v
a
lue tree transforms and
improve checks
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
E
xtend serialization
to gmx_int
6
4_t
commit
|
commitdiff
|
tree
2017-02-08
Teemu
M
u
rtola
Generic Key
V
a
lueTree broadcast
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
Gener
i
c gmx
chec
k
implementation with Key
V
alueTree
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
G
e
n
eric gmx dump impl
e
mentation for KeyValue
T
ree
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murt
o
la
Gene
r
ic tpr handling for electr
i
c field
commit
|
commitdiff
|
tree
2017-02-08
Aleksei Iu
p
i
n
ov
PME force gat
h
ering te
s
ts
commit
|
commitdiff
|
tree
2017-02-08
Aleksei Iupinov
Fix
inva
l
id triclini
c
box in the
PME test
d
ata
commit
|
commitdiff
|
tree
2017-02-08
Mar
k
Abra
h
am
Give M
D
Mod
u
les resp
o
nsibi
l
ity for
option
hand
l
ing
commit
|
commitdiff
|
tree
2017-02-07
Vedran Mi
l
et
i
ć
Document running Clang static analyzer
m
anu
a
lly
commit
|
commitdiff
|
tree
2017-02-07
Mark
Abraham
Merge branch
r
elease-2016
commit
|
commitdiff
|
tree
2017-02-07
Mar
k
Abraham
Bumped version to prepare
fo
r
next p
a
tch release
commit
|
commitdiff
|
tree
2017-02-07
Mark
A
braham
Version 201
6
.
2
commit
|
commitdiff
|
tree
2017-02-07
B
e
r
k
Hess
Add mdp
option check
with de
c
ou
p
led modes
commit
|
commitdiff
|
tree
2017-02-05
M
a
rk Abraham
Merg
e
bra
n
ch release-5-1 into releas
e
-201
6
commit
|
commitdiff
|
tree
2017-02-03
Mark Abraham
Remove typedef
s
truct
i
n some mdtyp
e
s f
i
les
commit
|
commitdiff
|
tree
2017-01-31
M
a
rk Ab
r
ah
a
m
M
erge br
a
nch release
-
5-1 into release-
2
016
commit
|
commitdiff
|
tree
2017-01-24
Aleksei Iupinov
P
ME
s
pli
n
e computation and cha
r
g
e
s
preading tests
commit
|
commitdiff
|
tree
2017-01-24
Szilárd Páll
Remove u
n
us
e
d
a
rg
u
ment in
GP
U
kernels
commit
|
commitdiff
|
tree
2017-01-24
Aleksei Iupinov
A
dd const
q
u
alifier t
o
some PME
s
p
read arguments
commit
|
commitdiff
|
tree
2017-01-23
Mark Abra
h
am
Stopped hea
d
er fi
l
es incl
u
d
i
ng state
.
h
commit
|
commitdiff
|
tree
2017-01-23
D
a
vid
v
an der Spo
e
l
Ad
d
ed re
f
er
e
nce for dihedral functio
n
in O
P
L
S
.
commit
|
commitdiff
|
tree
2017-01-22
Ma
r
k Abraha
m
Fixed g
m
x rmsf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-21
Mark Abr
a
h
am
Removed i
n
it_state
commit
|
commitdiff
|
tree
2017-01-20
B
e
rk
H
e
s
s
Disa
l
low ove
r
writing of di
h
edral type 9
commit
|
commitdiff
|
tree
2017-01-19
A
leksei Iupin
o
v
PME B-Spline moduli
c
ompu
t
ation unit tes
t
commit
|
commitdiff
|
tree
2017-01-19
B
e
rk Hess
F
ix PME order
and grid size check
s
commit
|
commitdiff
|
tree
2017-01-18
Rol
a
n
d
Schulz
Add AlignedArray
commit
|
commitdiff
|
tree
2017-01-14
Mark Abraham
Merge branch
release-2016
commit
|
commitdiff
|
tree
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