repo.or.cz
/
gromacs
/
AngularHB.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Add tip4pew parameters to oplsaa.ff
2015-01-19
Jam
e
s
Barnett
A
dd tip4pew param
e
ter
s
to o
p
l
s
aa
.
f
f
commit
|
commitdiff
|
tree
2015-01-19
Tee
m
u Mur
t
ola
Remove
Analy
s
i
s
N
eighborh
o
o
d:
:
set
U
seBoundingBox()
commit
|
commitdiff
|
tree
2015-01-17
T
eem
u
Murtola
M
e
rge "Merge br
a
nch release-5
-
0"
commit
|
commitdiff
|
tree
2015-01-15
Berk Hess
Fix allocation issue with VV
i
ntegrator
commit
|
commitdiff
|
tree
2015-01-14
M
a
rk Abrah
a
m
Fix and s
u
p
p
ress wa
r
ni
n
gs on
Bl
u
eGene/Q
commit
|
commitdiff
|
tree
2015-01-14
M
a
rk A
b
raham
Refactor OpenMP
i
nitializa
t
io
n
commit
|
commitdiff
|
tree
2015-01-14
Mark Abraha
m
Remove t
e
mp
o
rary symlinks from p
r
e-5
.
0 tool names
commit
|
commitdiff
|
tree
2015-01-09
Mark Abraham
Remove mdrun -test
v
erlet
commit
|
commitdiff
|
tree
2015-01-08
T
e
e
mu Murtola
Refactor logic fo
r
findin
g
share/top/ files
commit
|
commitdiff
|
tree
2015-01-08
Mark A
b
raha
m
Fix floatin
g
-point except
i
o
n
commit
|
commitdiff
|
tree
2015-01-08
Teem
u
Murtola
Closed
s
ome
.
x
v
g
files that were
b
eing
l
eft open
commit
|
commitdiff
|
tree
2015-01-07
Teemu Murtola
Spl
i
t unit test in
i
t from
t
es
t
o
pti
o
ns
.
cpp
commit
|
commitdiff
|
tree
2015-01-06
T
eemu Mu
r
tola
U
s
e
an
a
lysis nbsearc
h
for surfa
c
e area calculation
commit
|
commitdiff
|
tree
2015-01-05
T
eemu M
u
rtola
Minimal C
+
+ replacement for r
v
ec
commit
|
commitdiff
|
tree
2015-01-05
Teemu M
u
rtola
Clarify
GMX_MPI
m
anagement
commit
|
commitdiff
|
tree
2015-01-05
R
ola
n
d Sch
u
lz
Enab
l
e
fp-exce
p
tions
commit
|
commitdiff
|
tree
2015-01-03
Teemu Murto
l
a
Minor
s
election clari
f
icatio
n
s
commit
|
commitdiff
|
tree
2015-01-03
Teemu
M
urtola
F
i
x crash with 'z o
f
.
.
.
' within an expres
s
io
n
commit
|
commitdiff
|
tree
2014-12-28
Teemu Murtola
Ad
d
h
elper
for ge
n
eric
C
+
+
command-line modules
commit
|
commitdiff
|
tree
2014-12-22
Ber
k
Hess
F
i
xed pbc=xy + 2 walls
+ Verlet schem
e
commit
|
commitdiff
|
tree
2014-12-22
Berk
Hess
Fix bug
F
E + G
P
U + 2/3
D
do
m
ai
n
decomposition
commit
|
commitdiff
|
tree
2014-12-17
Teemu Murto
l
a
Make 'gm
x
sas
a
'
ca
l
cul
a
tio
n
thread-
s
a
fe
commit
|
commitdiff
|
tree
2014-12-17
Teemu Murtol
a
Remove som
e
b
a
ckwards-compa
t
i
bilit
y
glue
for Jenkins
commit
|
commitdiff
|
tree
2014-12-17
Rolan
d
Schulz
Merge "Merge branch 'release-5-
0
'"
commit
|
commitdiff
|
tree
2014-12-17
Roland Schulz
Fix cp
p
check-1
.
6
7
wa
r
nings
commit
|
commitdiff
|
tree
2014-12-16
Te
e
mu
Mu
r
tola
Make 'gmx s
a
sa' vo
l
ume computati
o
n translati
o
n-
i
nvariant
commit
|
commitdiff
|
tree
2014-12-16
Mark Abraham
Mov
e
code
to prepare
f
or GPU i
n
terface rework
commit
|
commitdiff
|
tree
2014-12-15
Roland Sc
h
ulz
Fix N
V
M
L
det
e
cti
o
n on Wi
n
dows
commit
|
commitdiff
|
tree
2014-12-15
M
a
r
k Abraham
Merge "Me
r
ge rel
e
ase-4-6 into r
e
l
e
ase-5-0" into release-5-0
commit
|
commitdiff
|
tree
2014-12-15
Tee
m
u Murtola
Use
n
ew XML fo
r
mat
w
ith
cppcheck
commit
|
commitdiff
|
tree
2014-12-13
Roland Schulz
Use bitmask for
b
o
nded
commit
|
commitdiff
|
tree
2014-12-13
David
v
an der Spoel
Four
new qu
o
tes fr
o
m around the wor
l
d
.
commit
|
commitdiff
|
tree
2014-12-13
Mar
k
A
braham
Re
m
ove heu
r
i
s
t
i
c gr
o
u
p
-sche
m
e ne
i
ghbour-list up
d
ate
s
commit
|
commitdiff
|
tree
2014-12-13
Mark Abra
h
am
F
i
x latent
b
ug in Ope
n
M
P initialization
commit
|
commitdiff
|
tree
2014-12-11
Teemu Mur
t
o
l
a
Convert
g
mx rd
f
to
t
he C
+
+ framework
commit
|
commitdiff
|
tree
2014-12-10
Teemu
Murtola
F
i
x misc
.
analysis neighborhood search
i
s
sues
commit
|
commitdiff
|
tree
2014-12-09
Teem
u
Murtola
Track locations for
s
el
e
ctio
n
parsing pr
o
ducts
commit
|
commitdiff
|
tree
2014-12-09
Carsten Kutzner
Make
t
une_pme unde
r
stand
the
"
-
nsteps" option
.
Fi
x
e
s
.
.
.
commit
|
commitdiff
|
tree
2014-12-08
Mark Abr
a
ham
Merge
"
M
erge release-5-0
i
nto mast
e
r"
commit
|
commitdiff
|
tree
2014-12-08
Teemu Murtola
Rectangu
l
ar grid for an
a
lysis nbsearch
commit
|
commitdiff
|
tree
2014-12-08
Berk Hess
F
ixed
pull coord init w
i
t
h
rat
e
!
=
0
, t_sta
r
t!
=
0
commit
|
commitdiff
|
tree
2014-12-08
Mark
Abrah
a
m
Fix gro
u
p-
s
che
m
e bug wit
h
cha
n
ging LJ parameters
i
n FE
commit
|
commitdiff
|
tree
2014-12-08
B
erk Hes
s
Added P
B
C not
e
to
c
omm-mode=ang
u
lar
w
arning
commit
|
commitdiff
|
tree
2014-12-08
Mark
A
braham
Add basic GPU support for gmx tune-pme
commit
|
commitdiff
|
tree
2014-12-06
Te
e
m
u
Murtola
Simplify analys
i
s
d
at
a
par
a
llelism model
commit
|
commitdiff
|
tree
2014-12-05
J
iri Kraus
Add o
p
tional NVIDIA Manag
e
m
e
n
t Library (NVM
L
) Integ
r
at
i
on
commit
|
commitdiff
|
tree
2014-12-05
M
a
rk
A
braham
Clea
n
up non-PME part of ewald module
commit
|
commitdiff
|
tree
2014-12-05
Mark
Abra
h
am
Make mdrun pr
i
n
t
t
he lis
t
of compatible GPUs
commit
|
commitdiff
|
tree
2014-12-05
Mark A
b
ra
h
am
C
r
eated do_force_listed and
m
oved cod
e
t
o the module
commit
|
commitdiff
|
tree
2014-12-05
B
erk
He
s
s
M
ake domdec a proper mo
d
u
le
commit
|
commitdiff
|
tree
2014-12-05
B
er
k
Hess
Clarified grompp pu
l
l er
r
or mess
a
ges
commit
|
commitdiff
|
tree
2014-12-05
Tee
m
u Murtola
I
m
prove selectio
n
parsing erro
r
rep
o
rting
commit
|
commitdiff
|
tree
2014-12-05
Berk
Hess
A
v
oid
race on d
v
dl with Verlet+OpenMP+LINCS
+
FE+VV
commit
|
commitdiff
|
tree
2014-12-05
Teemu Murtol
a
Non-peri
o
dic nbsearch with grid base
d
o
n
bounding box
commit
|
commitdiff
|
tree
2014-12-04
Teemu Murtola
Move/add uncrust
i
fy document
a
tion to dev manual
commit
|
commitdiff
|
tree
2014-12-02
Teemu Murtola
Add 'gmx pai
r
dist' tool as
partial g_
m
indist repla
c
ement
commit
|
commitdiff
|
tree
2014-12-02
T
eemu Murtola
Analysis grid nbsearch for more cases
commit
|
commitdiff
|
tree
2014-12-01
Berk Hess
Added warning for unnecessary
soft-core
commit
|
commitdiff
|
tree
2014-11-29
T
e
e
mu
Murt
o
la
Ba
s
ic sup
p
ort for 'z of
.
.
.
'
s
elections
commit
|
commitdiff
|
tree
2014-11-29
Szilár
d
Pá
l
l
Add
kernel and compile
r
supo
r
t for CC 3
.
7 de
v
ic
e
s
commit
|
commitdiff
|
tree
2014-11-29
Christian
W
e
nnb
e
rg
Fixed
typ
o
in amber99sb-ildn force field
commit
|
commitdiff
|
tree
2014-11-28
Tee
m
u M
u
rtola
C
la
r
ify m
e
m
o
r
y
manage
m
ent
for select
i
on v
a
lues
commit
|
commitdiff
|
tree
2014-11-28
T
ee
m
u Murtola
H
elper funct
i
on for grouping selection
posi
t
ions
commit
|
commitdiff
|
tree
2014-11-28
Dav
i
d van
d
er Spoe
l
Fixe
s
recentl
y
in
t
rodu
c
ed bug in
gmx anal
y
z
e
.
commit
|
commitdiff
|
tree
2014-11-27
Mark Ab
r
aha
m
Rem
o
ve use of inter
a
ction_m
a
sk
_
i
ndices on BG/Q
commit
|
commitdiff
|
tree
2014-11-27
T
eem
u
Murtola
Port g
m
x-solvate
tests to us
e
CommandLineT
e
stBas
e
commit
|
commitdiff
|
tree
2014-11-27
Mark
A
bra
h
am
Mer
g
e "Merg
e
r
elease-5-0 into mas
t
er"
commit
|
commitdiff
|
tree
2014-11-27
Teemu
Mu
r
tola
Further inser
t
-molecul
e
s cleanup
commit
|
commitdiff
|
tree
2014-11-26
Te
e
mu
M
urtol
a
Add s
o
me unit tes
t
s fo
r
s
u
rface ar
e
a
calc
u
latio
n
commit
|
commitdiff
|
tree
2014-11-26
Mark A
b
rah
a
m
Fix trjconv modifying fr
.
time unne
c
e
s
sarily
commit
|
commitdiff
|
tree
2014-11-26
Ake Sa
n
d
g
ren
F
i
x
p
r
oblem
w
ith mixed
affinity
m
ask on dif
f
e
r
ent nodes
.
commit
|
commitdiff
|
tree
2014-11-26
Berk Hess
Fixe
d
tricl
i
nic 1xNx1 domain
decomposition
commit
|
commitdiff
|
tree
2014-11-26
Mark Abraham
M
o
v
e co
d
e to do
m
dec module folder
commit
|
commitdiff
|
tree
2014-11-25
Berk Hess
Fixed
t
win-
r
ang
e
+ freeze +
c
o
n
st
r
aints
commit
|
commitdiff
|
tree
2014-11-24
Magnu
s
Lund
b
or
g
When writing TNG the input mu
s
t c
o
ntain molecule data
.
commit
|
commitdiff
|
tree
2014-11-23
Teem
u
Murtola
Rename doc-
*
targ
e
ts to b
e
less generic
commit
|
commitdiff
|
tree
2014-11-23
Roland Schulz
Set GMX_SIMD to MIC for Xeon P
h
i
commit
|
commitdiff
|
tree
2014-11-21
Teem
u
Murtol
a
Skelet
o
n f
o
r
a
developer manu
a
l
commit
|
commitdiff
|
tree
2014-11-17
S
zilárd Pá
l
l
A
d
d
CUDA compiler support for CC 5
.
0
commit
|
commitdiff
|
tree
2014-11-14
Te
e
mu Murtola
Ref
a
ctor position-evaluated selection keyword
handling
commit
|
commitdiff
|
tree
2014-11-12
Roland Schulz
Use s
t
at
t
o
c
h
eck
t
hat paths a
r
e e
q
u
i
valent
commit
|
commitdiff
|
tree
2014-11-12
Berk
Hess
Corrected
param
e
ter for
sort
i
n
g on search grid
commit
|
commitdiff
|
tree
2014-11-12
Berk Hess
Fix DD bonded interaction range print
commit
|
commitdiff
|
tree
2014-11-12
Roland S
c
hulz
Add
bitmask type
commit
|
commitdiff
|
tree
2014-11-12
Carsten
K
u
tz
n
er
Updated some
.
m
d
p
f
ile variables to
u
se "-" in
s
te
a
d
.
.
.
commit
|
commitdiff
|
tree
2014-11-09
Justin Lemkul
R
emoved spurious GLY dih
e
d
r
al in AMBER03
.
commit
|
commitdiff
|
tree
2014-11-09
Roland Schulz
Fi
x
CMP0054 cmake
3
.
1
.
0 warnings
commit
|
commitdiff
|
tree
2014-10-30
Te
e
mu Mur
t
ola
Fix memory leak in
d
efault
inde
x
group cre
a
tion
commit
|
commitdiff
|
tree
2014-10-30
Roland Schu
l
z
M
e
rge "Mer
g
e relea
s
e
-
5-0 int
o
maste
r
"
commit
|
commitdiff
|
tree
2014-10-29
Teemu Murto
l
a
Improve analys
i
s nbsea
r
c
h
grid map
p
ing
commit
|
commitdiff
|
tree
2014-10-26
R
oland Sc
h
u
l
z
A
d
d Wind
o
w
s support
for host-/username
commit
|
commitdiff
|
tree
2014-10-22
T
eemu Murtola
Mo
v
e basic
m
a
c
ros from common
.
h to basedefinitions
.
h
commit
|
commitdiff
|
tree
2014-10-22
Roland Sc
h
u
lz
Remove Catamount
c
make
commit
|
commitdiff
|
tree
2014-10-21
Rola
n
d
Schulz
Fix C++11 flags for Ming
W
commit
|
commitdiff
|
tree
2014-10-20
Rola
n
d Schul
z
Create sc
o
p
e
d_cpt
r
t
o replace
s
coped_ptr_sf
r
ee
commit
|
commitdiff
|
tree
2014-10-20
Berk
H
ess
Remo
v
ed f_
n
ovi
r
s
um reduc
t
i
on in Verl
e
t
sc
h
eme
commit
|
commitdiff
|
tree
2014-10-20
Carsten Kutzner
Fix order o
f
ED/s
w
ap
blocks during checkpoin
t
readin
g
.
commit
|
commitdiff
|
tree
2014-10-14
David van der Spo
e
l
R
e
o
r
ganizing analysis
of
c
orrela
t
i
on func
t
ions
.
commit
|
commitdiff
|
tree
2014-10-14
T
eemu Murtola
Use anal
y
sis nbsear
c
h
i
n
i
n
s
ert-molecule
s
commit
|
commitdiff
|
tree
2014-10-12
Ro
l
and Schulz
Fix miside
n
tifi
c
a
t
ion of dot
i
n path name
commit
|
commitdiff
|
tree
next