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Moved pull params to mdtypes/pull-params.h
2015-12-07
B
e
rk Hess
Move
d
pul
l
params to mdtypes/pull-
p
arams
.
h
commit
|
commitdiff
|
tree
2015-12-02
Teemu Murtola
S
p
l
it filenm
.
*
commit
|
commitdiff
|
tree
2015-12-02
Be
r
k
H
e
s
s
Refactored set_pbc_dd
commit
|
commitdiff
|
tree
2015-12-01
Erik Lindahl
Fixed null-d
e
referenci
n
g
bug
i
n vsites
commit
|
commitdiff
|
tree
2015-11-30
Magnus Lund
b
org
F
i
xed typos
i
n outpu
t
.
commit
|
commitdiff
|
tree
2015-11-30
Erik Lindahl
C
+
+ cl
a
s
ses for
cpuid an
d
hardware to
p
ology
commit
|
commitdiff
|
tree
2015-11-30
Teemu M
u
rtola
Cl
e
an
up
s
om
e
s
e
l
e
ct
i
on code
commit
|
commitdiff
|
tree
2015-11-23
Teem
u
Murto
l
a
Mov
e
precision detection symbols to basevers
i
on
.
*
commit
|
commitdiff
|
tree
2015-11-22
Mark Abraham
Fix generi
c
gro
u
p
-
scheme kernel
tab
l
e
d
erefere
n
cing
commit
|
commitdiff
|
tree
2015-11-21
Dav
i
d van der Sp
o
el
M
erged genborn
.
h from legacyheaders/t
y
p
e
s into
mdlib
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
Mark Abrah
a
m
Re
m
ove ewcWAIT
_
GPU_NB_L_EST
commit
|
commitdiff
|
tree
2015-11-20
David
van der Spoel
Moved lega
c
yh
e
aders/types/e
n
ergy
.
h to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-19
M
a
rk
A
brah
a
m
Simplified init and mdrun code
commit
|
commitdiff
|
tree
2015-11-16
Mar
k
Abraham
Fi
x
use
o
f
#if v
s
#ifdef
commit
|
commitdiff
|
tree
2015-11-16
Mark Abraham
F
i
x A
l
i
g
ned
A
llocator with MSVC201
5
debug m
o
de
commit
|
commitdiff
|
tree
2015-11-16
Erik Lindahl
Remove unused code de
t
e
cted
b
y PGI compil
e
r
commit
|
commitdiff
|
tree
2015-11-16
Mar
k
Abraham
Remo
v
e
"
s
upport" for twin
-
range with VV integ
r
ators
commit
|
commitdiff
|
tree
2015-11-15
Tee
m
u Mu
r
tol
a
Add E
n
u
m
O
pti
o
n wit
h
suppo
r
t for proper
e
n
um typ
e
s
commit
|
commitdiff
|
tree
2015-11-15
Davi
d
van der Spoe
l
M
e
r
ged lega
c
yheaders
/
types/
i
n
p
utrec
.
h into mdtypes
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
T
eemu Mu
r
tola
Fix reportin
g
of unu
s
ed cycl
e
su
p
pr
e
ssions
commit
|
commitdiff
|
tree
2015-11-14
Mark Abraham
Fix walltime measure
m
ent w
i
th bgcl
a
ng
commit
|
commitdiff
|
tree
2015-11-14
Teemu Murtola
M
ov
e
network
.
h to gmxlib/
commit
|
commitdiff
|
tree
2015-11-14
Teemu Murtola
Move gmx_ga2la
.
h to
d
omdec
/
commit
|
commitdiff
|
tree
2015-11-13
David
van der
S
po
e
l
Re
p
lace
d
atom_id by int
.
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
Remove
t
_comm
r
ec depe
n
d
e
ncy from cmdlineinit
.
cp
p
commit
|
commitdiff
|
tree
2015-11-13
T
eemu Murtola
Move nonbonded
.
h
t
o gmxlib/
n
o
n
b
onded/
commit
|
commitdiff
|
tree
2015-11-13
Teemu
M
urtola
Le
t
users build without comp
i
ler warnings
commit
|
commitdiff
|
tree
2015-11-13
Teemu
Mur
t
ola
Merge types/nsgri
d
.
h into nsgrid
.
h
commit
|
commitdiff
|
tree
2015-11-13
Mark Abrah
a
m
Update i
n
cludesorter
.
p
y
commit
|
commitdiff
|
tree
2015-11-13
Teemu
Murtola
R
epo
r
t unus
e
d
cycle
suppr
e
ssions
commit
|
commitdiff
|
tree
2015-11-11
David
van
der Spoel
Mo
v
ed i
n
putrec
.
* from gmxlib an
d
leg
a
c
y
h
e
aders
to
mdtypes
.
commit
|
commitdiff
|
tree
2015-11-11
T
e
emu Murtola
Remove build system f
o
r boost
commit
|
commitdiff
|
tree
2015-11-10
David van der S
p
oel
Re
m
ove
d
l
egacyheaders/typedefs
.
h
commit
|
commitdiff
|
tree
2015-11-10
Teemu Murtola
Remove remaining boost dependencies
commit
|
commitdiff
|
tree
2015-11-06
Tee
m
u Murtola
Move
f
orce
.
h
a
nd vsite
.
h int
o
mdlib/
commit
|
commitdiff
|
tree
2015-11-05
Teemu
Murt
o
la
Move types/rgb
.
h to fileio/
commit
|
commitdiff
|
tree
2015-11-05
Vedran Miletić
Document gmx_repl_ex stru
c
t
commit
|
commitdiff
|
tree
2015-11-05
Mark Abraham
Handl
e
another unus
e
d
variable
commit
|
commitdiff
|
tree
2015-11-05
Erik Lindahl
Avoid
__vector
c
a
l
l with clang
f
or refere
n
ce
b
uil
d
commit
|
commitdiff
|
tree
2015-11-04
Teemu M
u
r
t
ola
Merge "Merge branch rel
e
ase-5-1"
commit
|
commitdiff
|
tree
2015-11-04
M
a
rk Abraham
Perm
i
t ma
t
rix b
u
ild with RelWithDebIn
f
o set
commit
|
commitdiff
|
tree
2015-11-04
Mark Abraham
Fix icc 16
i
ssue
s
commit
|
commitdiff
|
tree
2015-11-04
Mark
A
braham
Stop moving
f
rom unique_pt
r
when copy elis
i
on
w
o
rks
commit
|
commitdiff
|
tree
2015-11-03
T
e
emu Murtola
Update build script
s
to ma
t
ch releng refac
t
orin
g
commit
|
commitdiff
|
tree
2015-11-03
David van der Spoel
Moved df_history util
i
ty routine
s
from typedefs to
.
.
.
commit
|
commitdiff
|
tree
2015-11-03
Mark
A
b
r
aham
Quiet warnings wit
h
clang-3
.
7
commit
|
commitdiff
|
tree
2015-11-03
Berk Hess
Fi
x
no wa
l
lcycle
s
u
pport
commit
|
commitdiff
|
tree
2015-11-03
Jame
s
W
.
B
a
rnet
t
Output
r
e
p
lica exchange or
d
e
r
desc
r
iption
to debug
commit
|
commitdiff
|
tree
2015-11-02
B
er
k
Hess
F
i
x
intermol
e
cular interactions with small
m
ol
s
commit
|
commitdiff
|
tree
2015-11-02
T
e
emu Murt
o
la
Repl
a
ce boost
:
:ex
c
eption_ptr with std
:
:exce
p
tion
_
p
t
r
commit
|
commitdiff
|
tree
2015-11-02
Erik Lin
d
ahl
Enable
64-b
i
t cycle c
o
u
n
ter
s
o
n
ARMV7
a
commit
|
commitdiff
|
tree
2015-11-02
S
zilard Pall
Fix signal type
commit
|
commitdiff
|
tree
2015-11-02
Erik Lindahl
Split SIMD implement
a
tions into 4
f
i
les
commit
|
commitdiff
|
tree
2015-11-02
Mark Abraham
Replace boost::shared_ptr wit
h
std:
:
shared
_
ptr
commit
|
commitdiff
|
tree
2015-11-02
Erik
L
indahl
Mo
v
ed GMX_SIM
D
_
* macros
f
rom ifdef
s
to values 0/1
commit
|
commitdiff
|
tree
2015-11-01
David van der
Sp
o
e
l
Re
p
laced NOTSET from typedefs
.
h by loca
l
s
o
lutions
.
commit
|
commitdiff
|
tree
2015-10-28
Ma
r
k Abraham
U
s
e
default
alignm
e
nt for
OpenCL host buffer
commit
|
commitdiff
|
tree
2015-10-28
T
eemu
Murtola
Rem
o
ve unused TrajectoryAnal
y
si
s
Mod
u
le
co
d
e
commit
|
commitdiff
|
tree
2015-10-28
Mark Abrah
a
m
S
e
parate wallcyc
l
e responsib
i
l
ities
commit
|
commitdiff
|
tree
2015-10-25
Teemu Murtola
Fix m
i
ssing help text for tra
j
e
c
to
r
y an
a
ly
s
is tools
commit
|
commitdiff
|
tree
2015-10-24
Szi
l
ar
d
Pa
l
l
A
v
oid
using incompatible NVML version
commit
|
commitdiff
|
tree
2015-10-23
Dav
i
d va
n
der
Spoel
Re
m
o
ved energyhisto
r
y
c
o
d
e fr
o
m typedefs
t
o a
s
eparate
.
.
.
commit
|
commitdiff
|
tree
2015-10-23
Ma
r
k Abraham
Improve im
p
lementation
o
f cycle
s
ubcou
n
t
i
ng
commit
|
commitdiff
|
tree
2015-10-23
Erik Li
n
dahl
Added AlignedAllocator class
commit
|
commitdiff
|
tree
2015-10-22
T
eemu Murtola
Additional normali
z
ation options for gmx rdf
commit
|
commitdiff
|
tree
2015-10-22
Szi
l
ard Pall
Quie
t
F
i
ndNVML
commit
|
commitdiff
|
tree
2015-10-22
Tee
m
u Murtola
Use inclu
d
e_direc
t
ories(S
Y
STEM
.
.
.
)
consist
e
ntly
commit
|
commitdiff
|
tree
2015-10-22
Erik Lin
d
a
h
l
Merge
"M
e
rge release-5-0 into
r
e
lease-5-1" into
release-5
-
1
commit
|
commitdiff
|
tree
2015-10-22
Tee
m
u Murtola
Clean
u
p a
n
d improve fatal er
r
o
r
h
and
l
ing
commit
|
commitdiff
|
tree
2015-10-19
Mark Abraham
Fix
c
ycl
e
subcounters
commit
|
commitdiff
|
tree
2015-10-19
T
e
e
m
u Murtola
S
plit
E
numIntO
p
t
i
on f
r
om Strin
g
O
p
tion
commit
|
commitdiff
|
tree
2015-10-18
Just
i
n Lemkul
Remo
v
ed dihedr
a
ls from
GLY
.
rtp entry
.
commit
|
commitdiff
|
tree
2015-10-16
Mark Abraham
Add Jenkin
s
opt
i
ons matrix to source repo
commit
|
commitdiff
|
tree
2015-10-15
Sz
i
lárd Páll
C
o
rrect C
U
DA versi
o
n comparisons
commit
|
commitdiff
|
tree
2015-10-14
E
rik
L
indahl
A
nother q
u
ote
f
rom Econ
o
mist today
commit
|
commitdiff
|
tree
2015-10-14
Alfredo Me
t
er
e
Fix
e
d s
e
gfa
u
l
t
in ge
n
conf
u
tilit
y
commit
|
commitdiff
|
tree
2015-10-13
Erik Lindahl
Moved nonbonded sources t
o
C++
commit
|
commitdiff
|
tree
2015-10-13
Erik Li
n
da
h
l
Moved last
n
b
nxn_kernel sour
c
es to C++
commit
|
commitdiff
|
tree
2015-10-13
Teem
u
Murt
o
la
Improve
docu
m
ent
a
tion
and tests fo
r
r
e
fdata
commit
|
commitdiff
|
tree
2015-10-12
Mi
c
hael Shirts
Fix
f
or
l
ack of
COM remova
l
for md-vv
commit
|
commitdiff
|
tree
2015-10-12
J
a
mes
W
.
B
arne
t
t
gmx
wh
a
m: Us
e
ma
c
ros f
o
r u
n
its and conversi
o
ns
.
commit
|
commitdiff
|
tree
2015-10-12
Teemu Murtola
Hid
e
i
m
plemen
t
a
tion details from cmdlinerunne
r
.
h
commit
|
commitdiff
|
tree
2015-10-12
C
a
r
sten Kutzne
r
De
s
cribed
t
h
e compu
t
atio
n
al electrophysiology
.
md
p
.
.
.
commit
|
commitdiff
|
tree
2015-10-12
Te
e
m
u
Mu
r
tola
Impro
v
e
gmx sasa tes
t
s
a
nd clean u
p
-or
h
a
ndling
commit
|
commitdiff
|
tree
2015-10-11
James W
.
B
arnett
User guid
e
:
Update
spellin
g
, add some inte
r
nal refs
commit
|
commitdiff
|
tree
2015-10-11
Te
e
mu Murtola
Rem
o
ve obsolete build script
s
commit
|
commitdiff
|
tree
2015-10-09
Mark Ab
r
a
h
am
Re
m
ove C
G
LO_R
E
RUNMD
commit
|
commitdiff
|
tree
2015-10-08
Teemu Murtola
Remove unused error h
a
n
dl
i
ng c
o
de
commit
|
commitdiff
|
tree
2015-10-07
C
a
rsten Kutzner
Extr
a
options
for comput
a
tional electroph
y
s
iology
.
commit
|
commitdiff
|
tree
2015-10-06
Ja
m
es W
.
Barnett
Upda
t
e E
I
_MD to use
E
I_R
A
N
DOM
.
Als
o
use EI_MD
commit
|
commitdiff
|
tree
2015-10-06
James W
.
Barnett
Note w
h
en pcoupl or tcoupl are
auto set
t
o no
commit
|
commitdiff
|
tree
2015-10-05
James W
.
Barnett
Ad
d
m
o
re info
t
o header for process
e
d mdp files
commit
|
commitdiff
|
tree
2015-10-05
James W
.
B
arnett
Rem
o
ve l
a
mbda from pri
n
t_
e
bin_header
.
commit
|
commitdiff
|
tree
2015-10-05
J
ame
s
W
.
Barnet
t
Tempo
r
ar
y
file tweaks
.
commit
|
commitdiff
|
tree
2015-10-05
E
r
i
k
Lindah
l
Added try/catch statements in OpenMP regions
a
nd tM
P
I
.
.
.
commit
|
commitdiff
|
tree
2015-10-05
Mark Abrah
a
m
Merge "Mer
g
e
branch
rel
e
a
s
e
-5-1
i
nto ma
s
t
er"
commit
|
commitdiff
|
tree
2015-10-05
Tee
m
u
Mur
t
ola
M
a
ke using C++ type with snew()
a
c
ompiler er
r
or
commit
|
commitdiff
|
tree
2015-10-05
Tee
m
u
Murt
o
la
More
detai
l
e
d error me
s
sage for missing files
commit
|
commitdiff
|
tree
2015-10-03
M
a
rk Abraham
Fix FindFF
T
W beh
a
viour
commit
|
commitdiff
|
tree
2015-10-03
Teemu Mu
r
tola
M
o
v
e reusable
code into Select
i
onOptionBehavior
commit
|
commitdiff
|
tree
next