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Refactored set_pbc_dd
2015-12-02
Berk Hess
Re
f
acto
r
e
d
s
e
t_pbc_dd
commit
|
commitdiff
|
tree
2015-12-01
Erik Lindahl
Fixed null-derefe
r
en
c
ing bug in vsites
commit
|
commitdiff
|
tree
2015-11-30
Magnus Lund
b
org
Fixed typos in ou
t
put
.
commit
|
commitdiff
|
tree
2015-11-30
E
r
ik
L
i
n
d
ahl
C++ classes for cpu
i
d and hardware to
p
ology
commit
|
commitdiff
|
tree
2015-11-30
T
eem
u
Mur
t
o
l
a
Clean u
p
some select
i
on code
commit
|
commitdiff
|
tree
2015-11-23
Teemu Murto
l
a
M
ov
e
precision det
e
ction
s
ymbols to base
v
ersion
.
*
commit
|
commitdiff
|
tree
2015-11-22
Mar
k
Abrah
a
m
Fix
generic group-scheme kernel
t
able dereferencing
commit
|
commitdiff
|
tree
2015-11-21
David van der Spoe
l
Me
r
ged genborn
.
h
f
rom legacy
h
eaders/types i
n
t
o
mdlib
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
Mark
Abraham
Remove ewc
W
AIT_GPU_NB_L_E
S
T
commit
|
commitdiff
|
tree
2015-11-20
David van d
e
r Spoel
Moved legacyhea
d
ers/types/
e
nergy
.
h to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-19
Mark Ab
r
aham
S
i
mplified init and mdr
u
n code
commit
|
commitdiff
|
tree
2015-11-16
Ma
r
k Abraham
Fix use of
#
if vs #ifdef
commit
|
commitdiff
|
tree
2015-11-16
Mark Ab
r
aham
Fix Al
i
gnedAl
l
ocator with
MS
V
C2015 debug mode
commit
|
commitdiff
|
tree
2015-11-16
Erik Lindahl
Remove unused code
detecte
d
by PGI co
m
piler
commit
|
commitdiff
|
tree
2015-11-16
Mark Abraham
Rem
o
ve "support" f
o
r twin-r
a
nge with V
V
i
ntegrators
commit
|
commitdiff
|
tree
2015-11-15
T
ee
m
u M
u
rtola
A
dd
E
n
umOption with
support for pro
p
er enum types
commit
|
commitdiff
|
tree
2015-11-15
David van der Spoel
Merged le
g
acyheade
r
s/types/in
p
utrec
.
h
into mdtypes
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
Teemu Murtola
Fix repor
t
ing of u
n
used
c
yc
l
e su
p
pressions
commit
|
commitdiff
|
tree
2015-11-14
M
ark Abr
a
ham
Fix
walltime measur
e
m
e
nt
w
i
t
h
b
g
cl
a
ng
commit
|
commitdiff
|
tree
2015-11-14
T
ee
m
u Murtola
Move network
.
h
to
gmxlib/
commit
|
commitdiff
|
tree
2015-11-14
Teemu Murtola
M
o
ve gmx_g
a
2
l
a
.
h to domdec/
commit
|
commitdiff
|
tree
2015-11-13
David van der Spoel
R
e
p
laced atom_id by
int
.
commit
|
commitdiff
|
tree
2015-11-13
T
e
e
m
u
Murtol
a
Remove
t
_comm
r
ec dep
e
ndency fr
o
m cmdline
i
nit
.
cpp
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
Mov
e
nonbonded
.
h to gmxlib/
n
onbonded/
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtol
a
Let users build with
o
ut c
o
mpiler
w
arnin
g
s
commit
|
commitdiff
|
tree
2015-11-13
Te
e
mu Murtola
Merge types/nsgrid
.
h into nsgri
d
.
h
commit
|
commitdiff
|
tree
2015-11-13
Mark Abraha
m
U
p
date i
n
clud
e
sorter
.
py
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
Report unus
e
d
c
y
c
le s
u
p
p
r
e
ssions
commit
|
commitdiff
|
tree
2015-11-11
D
avid
van d
e
r
Spoel
Moved inputrec
.
* from gmx
l
ib and legac
y
headers to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-11
Teemu Murtola
Remove build s
y
stem
f
or boost
commit
|
commitdiff
|
tree
2015-11-10
David van der S
p
oe
l
Removed legacyheaders/
t
ype
d
ef
s
.
h
commit
|
commitdiff
|
tree
2015-11-10
T
eem
u
Murtola
R
emo
v
e remaining boost dependencies
commit
|
commitdiff
|
tree
2015-11-06
Te
e
mu Murtola
Move fo
r
c
e
.
h
and vsite
.
h into mdlib/
commit
|
commitdiff
|
tree
2015-11-05
T
e
e
mu Murtola
Move
t
ypes/
r
gb
.
h to fileio/
commit
|
commitdiff
|
tree
2015-11-05
Ved
r
an Miletić
D
o
cument gm
x
_repl_ex st
r
uct
commit
|
commitdiff
|
tree
2015-11-05
Mark Abraham
Ha
n
dle
a
no
t
he
r
unus
e
d variable
commit
|
commitdiff
|
tree
2015-11-05
E
r
i
k
Lindahl
Avoid __ve
c
to
r
ca
l
l with clang
for reference build
commit
|
commitdiff
|
tree
2015-11-04
Teemu
M
urtola
Merge "Merge bra
n
ch release-5-1"
commit
|
commitdiff
|
tree
2015-11-04
Mark A
b
r
a
ham
Per
m
it
matrix build with RelWi
t
hDebInfo se
t
commit
|
commitdiff
|
tree
2015-11-04
Ma
r
k
Abrah
a
m
Fi
x
icc 16 issues
commit
|
commitdiff
|
tree
2015-11-04
M
ark Abra
h
am
Stop
moving f
r
om
u
nique
_
ptr
w
h
en copy e
l
is
i
o
n
works
commit
|
commitdiff
|
tree
2015-11-03
T
eemu Murto
l
a
Upd
a
te
build scri
p
ts to ma
t
ch r
e
leng
refac
t
or
i
ng
commit
|
commitdiff
|
tree
2015-11-03
D
av
i
d van
d
e
r
Spoel
Moved df_history utility routines from typedef
s
to
.
.
.
commit
|
commitdiff
|
tree
2015-11-03
Mark Abraham
Quiet wa
r
n
ings with
c
lang-3
.
7
commit
|
commitdiff
|
tree
2015-11-03
Berk Hess
Fix no
w
a
l
lc
y
cle sup
p
o
rt
commit
|
commitdiff
|
tree
2015-11-03
James W
.
Barnett
O
utput replica exchange or
d
er descriptio
n
t
o
debug
commit
|
commitdiff
|
tree
2015-11-02
Berk Hess
Fix intermolecu
l
a
r inte
r
ac
t
ions with small mols
commit
|
commitdiff
|
tree
2015-11-02
Teemu Murtola
Replace bo
o
st::exception_ptr with std::ex
c
eption_ptr
commit
|
commitdiff
|
tree
2015-11-02
E
r
ik
L
indah
l
Enable 64-bit c
y
c
l
e
counters
o
n ARM
V
7
a
commit
|
commitdiff
|
tree
2015-11-02
Szi
l
ard Pall
Fix signal type
commit
|
commitdiff
|
tree
2015-11-02
E
r
ik
Lindahl
Split SIMD i
m
plementations into 4 files
commit
|
commitdiff
|
tree
2015-11-02
M
a
rk Abraham
Replace boost::shar
e
d_ptr with std::sha
r
ed
_
ptr
commit
|
commitdiff
|
tree
2015-11-02
Erik Lin
d
ahl
Moved GM
X
_SIMD_*
m
a
c
ros f
r
om ifde
f
s to
v
a
lu
e
s
0
/1
commit
|
commitdiff
|
tree
2015-11-01
Da
v
id van der Spoel
Replace
d
NOTSET
f
r
om
t
ypedefs
.
h by l
o
cal solu
t
ions
.
commit
|
commitdiff
|
tree
2015-10-28
Mark A
b
raham
Use default alignm
e
nt for O
p
enCL hos
t
bu
f
fer
commit
|
commitdiff
|
tree
2015-10-28
Teemu Murto
l
a
Remove unu
s
ed Tr
a
jectoryAnalysisModule code
commit
|
commitdiff
|
tree
2015-10-28
Mark A
b
raham
Se
p
arate wallcycle respon
s
i
bilities
commit
|
commitdiff
|
tree
2015-10-25
Teem
u
Murtola
Fix missing hel
p
text
f
or trajectory analy
s
is tools
commit
|
commitdiff
|
tree
2015-10-24
S
z
i
l
ard Pa
l
l
Avoid usi
n
g incompatibl
e
NVML version
commit
|
commitdiff
|
tree
2015-10-23
Da
v
id
v
an der S
p
oel
Remov
e
d ene
r
g
y
histo
r
y cod
e
from ty
p
ed
e
fs to a separate
.
.
.
commit
|
commitdiff
|
tree
2015-10-23
Mark Abraham
I
mp
r
ove implementati
o
n
of cycle subcounting
commit
|
commitdiff
|
tree
2015-10-23
E
rik Lindahl
Adde
d
AlignedAl
l
oca
t
or class
commit
|
commitdiff
|
tree
2015-10-22
Teemu Murto
l
a
Additional no
r
malizatio
n
opti
o
ns for
g
m
x
r
df
commit
|
commitdiff
|
tree
2015-10-22
Szil
a
rd Pall
Quiet
F
indNVML
commit
|
commitdiff
|
tree
2015-10-22
Teemu Mur
t
ola
Use include_dire
c
t
o
ries(SYSTEM
.
.
.
)
consistently
commit
|
commitdiff
|
tree
2015-10-22
Erik Lindahl
Merge "Me
r
ge
r
elease-5-0
int
o
release-5
-
1" into re
l
e
ase-5-1
commit
|
commitdiff
|
tree
2015-10-22
Teemu
M
u
rtola
Clean up and im
p
rove
fatal
e
rro
r
handli
n
g
commit
|
commitdiff
|
tree
2015-10-19
Mark Abrah
a
m
Fix cy
c
le su
b
counters
commit
|
commitdiff
|
tree
2015-10-19
Tee
m
u M
u
r
tola
Spli
t
EnumIn
t
Option from StringOption
commit
|
commitdiff
|
tree
2015-10-18
Just
i
n
Lem
k
ul
Removed dihedrals
fro
m
GLY
.
rtp entry
.
commit
|
commitdiff
|
tree
2015-10-16
Mark Abra
h
am
Add Jenkin
s
options matrix
to sou
r
ce repo
commit
|
commitdiff
|
tree
2015-10-15
Szilárd P
á
l
l
Correct CUDA ver
s
ion
compariso
n
s
commit
|
commitdiff
|
tree
2015-10-14
Erik Lindahl
Another
qu
o
te from Economist today
commit
|
commitdiff
|
tree
2015-10-14
Alfredo Meter
e
F
i
xe
d
segfaul
t
in genco
n
f
u
ti
l
ity
commit
|
commitdiff
|
tree
2015-10-13
Erik Lindahl
M
oved
n
onbon
d
ed s
o
urces to C++
commit
|
commitdiff
|
tree
2015-10-13
Er
i
k Lindah
l
Moved last nbnxn_kernel
s
ources to
C
++
commit
|
commitdiff
|
tree
2015-10-13
Tee
m
u Murtol
a
Im
p
rove doc
u
m
entation and tests for refdata
commit
|
commitdiff
|
tree
2015-10-12
Michael Shirts
Fix
f
or
l
ack of COM removal for
md-vv
commit
|
commitdiff
|
tree
2015-10-12
Jam
e
s
W
.
B
a
rnett
gmx w
h
am: Use macros for units an
d
conversions
.
commit
|
commitdiff
|
tree
2015-10-12
Te
e
mu M
u
rtola
Hide implement
a
tion details from cmdlineru
n
ner
.
h
commit
|
commitdiff
|
tree
2015-10-12
C
arsten Ku
t
z
ner
Descri
b
e
d the co
m
putational elect
r
o
p
h
y
siology
.
mdp
.
.
.
commit
|
commitdiff
|
tree
2015-10-12
Teemu Murtol
a
Impro
v
e
g
mx sasa
t
ests and
c
l
ean up
-
o
r handling
commit
|
commitdiff
|
tree
2015-10-11
James W
.
B
a
rnett
User guide: Update spelling
,
add some in
t
ernal
refs
commit
|
commitdiff
|
tree
2015-10-11
Teemu Murtola
Re
m
o
v
e
o
bsolete build
s
cripts
commit
|
commitdiff
|
tree
2015-10-09
M
a
r
k
Abraham
Remove CG
L
O_RERUNMD
commit
|
commitdiff
|
tree
2015-10-08
Teemu
M
urt
o
la
Remove unused error handling code
commit
|
commitdiff
|
tree
2015-10-07
Carsten Kutzner
Extra o
p
t
i
ons f
o
r
computat
i
onal electro
p
hy
s
iology
.
commit
|
commitdiff
|
tree
2015-10-06
James W
.
Barn
e
tt
Update EI_
M
D to
u
se EI_RANDOM
.
Als
o
us
e
E
I
_MD
commit
|
commitdiff
|
tree
2015-10-06
James W
.
Ba
r
ne
t
t
No
t
e
when pcoupl or tcoup
l
a
re auto set to no
commit
|
commitdiff
|
tree
2015-10-05
James
W
.
B
a
rnett
Add more
i
n
fo to head
e
r for
p
rocessed md
p
files
commit
|
commitdiff
|
tree
2015-10-05
James W
.
B
a
rnett
Remove lam
b
da from print_ebin_header
.
commit
|
commitdiff
|
tree
2015-10-05
Jame
s
W
.
Barne
t
t
Temporar
y
fi
l
e
tweaks
.
commit
|
commitdiff
|
tree
2015-10-05
Erik
L
i
ndah
l
Added try/ca
t
ch statements in
O
penMP r
e
gio
n
s and tMPI
.
.
.
commit
|
commitdiff
|
tree
2015-10-05
Mark Ab
r
aha
m
M
erge "Merg
e
branch release-5-1 into master"
commit
|
commitdiff
|
tree
2015-10-05
Teemu Mu
r
t
o
la
Make
u
sing
C
++ type wi
t
h snew
(
) a compile
r
er
r
or
commit
|
commitdiff
|
tree
2015-10-05
Teemu Murtola
More
d
etailed er
r
o
r messa
g
e for missing files
commit
|
commitdiff
|
tree
2015-10-03
Mark
Abraham
Fix Find
F
F
T
W beh
a
vio
u
r
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Mov
e
reusable code into SelectionOptionBeha
v
ior
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Add --ref-data
u
pda
t
e-
c
hanged
commit
|
commitdiff
|
tree
2015-10-03
Teemu M
u
rtola
Make cmdlinerunner
.
c
pp u
s
e
ICommandLineOptionsMod
u
le
commit
|
commitdiff
|
tree
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