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Updated use of compiler specifiers in testing
2017-05-15
Mark A
b
raham
Upd
a
ted use of compiler specifi
e
r
s in tes
t
ing
commit
|
commitdiff
|
tree
2017-05-15
M
a
rk Abraham
Update c
l
an
g
static
a
n
a
l
yzer slave to u
s
e version 4
commit
|
commitdiff
|
tree
2017-05-14
Mark Abraham
U
pdat
e
clang-4
commit
|
commitdiff
|
tree
2017-05-14
Ju
s
tin
Lemku
l
Clarifications to
e
ditcon
f
help text
.
commit
|
commitdiff
|
tree
2017-05-09
M
a
r
k
Abraham
Mer
g
e bra
n
ch relea
s
e-20
1
6
commit
|
commitdiff
|
tree
2017-05-09
M
a
rk
Abraham
Cl
e
aned up mem
o
ry usa
g
e
i
n gmx traj and trj
c
onv
commit
|
commitdiff
|
tree
2017-04-19
Berk Hess
Fix unused SIMD PME table k
e
rnel
commit
|
commitdiff
|
tree
2017-04-17
Mark Abra
h
a
m
Minor change to GP
U
com
p
ati
b
ility reporting han
d
ling
commit
|
commitdiff
|
tree
2017-04-17
Mark A
b
ra
h
am
Pro
p
ose
a post-su
b
mi
t
ma
t
rix
commit
|
commitdiff
|
tree
2017-04-17
Te
e
mu Mur
t
ola
Consis
t
ent app
r
oach for whole-program tests
commit
|
commitdiff
|
tree
2017-03-31
Ma
r
k Abraham
Merge branch releas
e
-2016
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraham
Add sectio
n
to us
e
r guide f
o
r managing si
m
ulat
i
ons
commit
|
commitdiff
|
tree
2017-03-17
M
.
Eric I
r
r
g
ang
Add an extra verbo
s
e
t
a
rget for docs
commit
|
commitdiff
|
tree
2017-03-16
Szilárd
P
áll
Print code of unkno
w
n OpenCL e
r
ror
commit
|
commitdiff
|
tree
2017-03-14
Mark Ab
r
aham
M
erge branch release-2016
commit
|
commitdiff
|
tree
2017-03-14
Mark
A
braha
m
Bumped versio
n
to p
r
ep
a
re
f
or
nex
t
patch releas
e
commit
|
commitdiff
|
tree
2017-03-13
Mark Abra
h
am
Version 201
6
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraha
m
Modernize w
r
i
te_
i
npfil
e
commit
|
commitdiff
|
tree
2017-03-13
Mark
A
braham
Modernize read_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Ake Sand
g
ren
Fix tune_p
m
e
detection
o
f GPU su
p
port
commit
|
commitdiff
|
tree
2017-03-13
A
k
e
S
andg
r
en
Fix sp
a
cing in tune_pm
e
call
to thread-mpi md
r
un
commit
|
commitdiff
|
tree
2017-03-09
Szilárd Pá
l
l
Fix mdrun hanging
upon e
x
it
wi
t
h sep
P
ME ran
k
s
commit
|
commitdiff
|
tree
2017-03-07
Mark A
b
rah
a
m
F
ix minor issues
in gmx traj -
a
v
-
af
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murtola
Re
m
ove MDModules use from mdlib
commit
|
commitdiff
|
tree
2017-03-04
David van der
Spoel
Removes rogue
printing to xvg
f
ile
i
n gmx
mindist
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murtola
Split
m
d
modu
l
e face
t
s to different
inte
r
face
s
commit
|
commitdiff
|
tree
2017-03-04
Mark A
b
raham
Fixes for xl compilers 13
.
1
.
5 o
n
P
o
wer8
commit
|
commitdiff
|
tree
2017-02-20
Mark Abraham
Add tes
t
s for
o
ld gmx energy functio
n
ality
commit
|
commitdiff
|
tree
2017-02-17
Mark Abr
a
ham
Us
e
gmx::Mutex a
n
d
g
mx::lock_guard
t
o
fix
some issues
commit
|
commitdiff
|
tree
2017-02-15
Mark Abraham
M
erge branch release-5-1 i
n
to
release-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark Ab
r
ah
a
m
R
educe
c
ompilation c
o
upl
i
ng
commit
|
commitdiff
|
tree
2017-02-10
Ma
r
k A
b
ra
h
am
Correc
t
ed output of gmx do_dssp -s
c
commit
|
commitdiff
|
tree
2017-02-09
Teemu Murtola
Multi-rank
t
h
r
e
a
d
affinity tests
commit
|
commitdiff
|
tree
2017-02-09
M
a
rk
Abraham
Co
m
plete the remova
l
of sta
t
eful RNG
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraha
m
Improved state_chan
g
e_natoms
and used it more
commit
|
commitdiff
|
tree
2017-02-09
Te
e
mu M
u
rtola
Document k
e
y
-
value tre
e
transforms and improve checks
commit
|
commitdiff
|
tree
2017-02-08
Mark Abr
a
ham
Extend serialization to
g
mx
_
int64_t
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
G
eneric Key
V
alueTree broadcast
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
G
e
ne
r
ic gmx check i
m
p
l
em
e
nta
t
ion with K
e
yValueT
r
ee
commit
|
commitdiff
|
tree
2017-02-08
T
eemu
Murtola
Gen
e
ric gmx
d
ump
imple
m
entation for Key
V
a
lueTr
e
e
commit
|
commitdiff
|
tree
2017-02-08
Teemu
M
urto
l
a
G
eneric tpr
h
andling for e
l
e
c
t
r
ic field
commit
|
commitdiff
|
tree
2017-02-08
Aleksei Iupinov
PME force ga
t
herin
g
tes
t
s
commit
|
commitdiff
|
tree
2017-02-08
Aleksei Iupinov
Fix invalid triclinic box
i
n the PM
E
t
est data
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Gi
v
e MDModules
res
p
onsibility for option
h
a
ndli
n
g
commit
|
commitdiff
|
tree
2017-02-07
Ved
r
an Miletić
Docum
e
nt
ru
n
ning Clang static a
n
alyzer manually
commit
|
commitdiff
|
tree
2017-02-07
Mark Ab
r
aham
Merge
b
ranch release
-
2016
commit
|
commitdiff
|
tree
2017-02-07
M
a
rk Abraham
Bumped v
e
rsion
to
p
r
epare fo
r
next patch
r
elease
commit
|
commitdiff
|
tree
2017-02-07
Mark
A
braham
Version
2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
Be
r
k Hess
Add mdp option
check with decoupl
e
d modes
commit
|
commitdiff
|
tree
2017-02-05
Mark Abraham
M
erge
b
r
a
n
c
h release-5-
1
into release-2016
commit
|
commitdiff
|
tree
2017-02-03
M
ark Abraham
Remo
v
e typedef s
t
ruct
i
n some
m
d
t
ypes
f
i
les
commit
|
commitdiff
|
tree
2017-01-31
M
ark Abraha
m
Merge
b
ranch
r
e
l
ease-5-1 into relea
s
e-2
0
16
commit
|
commitdiff
|
tree
2017-01-24
Aleksei Iupinov
PME spl
i
ne compu
t
ati
o
n an
d
charge s
p
readi
n
g tests
commit
|
commitdiff
|
tree
2017-01-24
S
z
ilárd Páll
Re
m
o
v
e unused argu
m
en
t
in
G
PU kernels
commit
|
commitdiff
|
tree
2017-01-24
Aleksei Iupin
o
v
Ad
d
const qualifi
e
r to s
o
me PME
spre
a
d a
r
guments
commit
|
commitdiff
|
tree
2017-01-23
Mark Ab
r
aham
Stopped header
f
i
les including state
.
h
commit
|
commitdiff
|
tree
2017-01-23
D
a
vid van der Spoel
Add
e
d
re
f
eren
c
e
f
or d
i
hedral fu
n
ction in OPLS
.
commit
|
commitdiff
|
tree
2017-01-22
M
ark Abr
a
ham
F
i
xed gmx rmsf
-q
-o
q
.
commit
|
commitdiff
|
tree
2017-01-21
Mark A
b
raham
Removed init_st
a
te
commit
|
commitdiff
|
tree
2017-01-20
Berk Hess
Disallow overwriting of di
h
edral type 9
commit
|
commitdiff
|
tree
2017-01-19
Aleksei Iupinov
P
ME B-Spline moduli
computati
o
n
u
nit test
commit
|
commitdiff
|
tree
2017-01-19
Berk Hes
s
Fix PME order and grid size che
c
ks
commit
|
commitdiff
|
tree
2017-01-18
Roland Schul
z
Add A
l
ignedArray
commit
|
commitdiff
|
tree
2017-01-14
Ma
r
k
A
braham
Merge
b
ranch releas
e
-
2016
commit
|
commitdiff
|
tree
2017-01-06
Mark Abraham
Docu
m
ent ISerializer class
commit
|
commitdiff
|
tree
2017-01-05
Roland Schulz
F
i
x u
n
itiali
z
ed memory access
commit
|
commitdiff
|
tree
2017-01-04
Mark
A
braham
Stop
trying to use obj
d
ump --reloc on M
a
c
commit
|
commitdiff
|
tree
2017-01-04
Ma
r
k
A
b
raham
Fix documentation of OptionsVisi
t
or
commit
|
commitdiff
|
tree
2017-01-03
Mar
k
Abrah
a
m
Merge branch release-5-1 in
t
o
relea
s
e-2016
commit
|
commitdiff
|
tree
2016-12-20
M
ark Abraham
Corrected
d
o
cumentation about eigenvalue h
a
nd
l
ing
commit
|
commitdiff
|
tree
2016-12-20
M
a
rk
Abr
a
ham
Sanitize some i
n
clud
e
headers
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Merge branch release-
2
016
commit
|
commitdiff
|
tree
2016-12-10
T
eemu Murt
o
la
B
u
i
l
d sc
r
ip
t
s for improved re
l
e
a
se
workf
l
ow
commit
|
commitdiff
|
tree
2016-12-09
M
a
rk Abr
a
ha
m
R
e
move nxframe fro
m
t_trxstatus
commit
|
commitdiff
|
tree
2016-12-09
S
z
ilárd Páll
Turn
o
ff hwloc support wh
e
n static li
b
found
commit
|
commitdiff
|
tree
2016-12-08
Berk
H
ess
Made m
d
run
-pf
o
r
ce terminate with
non-finite forces
commit
|
commitdiff
|
tree
2016-12-08
Tee
m
u Murtola
Fix
po
s
sible mem
o
ry er
r
or with long selections
commit
|
commitdiff
|
tree
2016-12-08
Mark Abraham
C
o
nsolidat
e
files supportin
g
TNG file I/O
commit
|
commitdiff
|
tree
2016-12-07
Mark Abraham
Mer
g
e branch release-2016
commit
|
commitdiff
|
tree
2016-12-07
David van der Spoel
Couple of
n
ew
quotes
commit
|
commitdiff
|
tree
2016-12-07
Teemu Murtola
Fix us
e
of position var
i
a
b
l
e
s with plus/merge
commit
|
commitdiff
|
tree
2016-12-07
Mark Abraha
m
Fix m
e
mory
h
andling
i
n gmx dump of TNG files
commit
|
commitdiff
|
tree
2016-12-05
Mark
Abraham
Remove
u
ndue n
a
r
rowing of integer
i
n
TNG readin
g
commit
|
commitdiff
|
tree
2016-12-01
Mar
k
Abrah
a
m
Fix minor trj
c
o
n
v bug
commit
|
commitdiff
|
tree
2016-11-24
Berk Hess
Change splin
e
m
oduli c
a
lculatio
n
to
d
oub
l
e
commit
|
commitdiff
|
tree
2016-11-16
Cars
t
en Kutzne
r
Increased
the def
a
ult reset s
t
ep
to 1500 in gm
x
tune_pme
commit
|
commitdiff
|
tree
2016-11-16
Mark Ab
r
aham
Remove
unimplemented gmx trjca
t
-vel
commit
|
commitdiff
|
tree
2016-11-08
Dan
Horák
Fix x86
c
on
d
itional
commit
|
commitdiff
|
tree
2016-11-01
Aleksei Iup
i
nov
R
e
move i
m
a
t
rix type and re
l
ated unused/erroneous c
o
de
commit
|
commitdiff
|
tree
2016-10-31
Mark
Abraham
Merg
e
br
a
nc
h
release-2016
commit
|
commitdiff
|
tree
2016-10-31
Mark Abraham
M
erge branch release-2
0
16
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
Bumped version to prepare for next patch re
l
e
a
se
commit
|
commitdiff
|
tree
2016-10-28
Mark
Abrah
a
m
Ve
r
sion 201
6
.
1
commit
|
commitdiff
|
tree
2016-10-28
Be
r
k Hess
DL
B
can
now turn off, when s
l
owe
r
commit
|
commitdiff
|
tree
2016-10-28
Sz
i
lá
r
d Páll
G
PU-relate
d
additi
o
ns
to the i
n
stall
/
use
r
guide
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
Fi
x
DLB tim
i
n
g
with CUDA an
d
OpenCL
commit
|
commitdiff
|
tree
2016-10-27
Szil
á
rd
P
á
ll
Make -cl-fast-relaxed
-
math defa
u
lt
commit
|
commitdiff
|
tree
2016-10-21
Mark Abraham
Update install g
u
ide
commit
|
commitdiff
|
tree
2016-10-21
Mark
A
br
a
ha
m
Up
d
ate cppch
e
ck suppo
r
t to 1
.
76
.
1
commit
|
commitdiff
|
tree
2016-10-19
T
e
emu Murto
l
a
Seri
a
lization support for KeyV
a
lu
e
Tree
commit
|
commitdiff
|
tree
next