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Make loop variables in orires.cpp local
2017-08-02
Berk Hess
Make loo
p
variables in orires
.
cpp local
commit
|
commitdiff
|
tree
2017-08-02
Berk Hess
Add che
c
k
for nr of orient
a
tion restraints
commit
|
commitdiff
|
tree
2017-07-19
D
a
vid
van der Spoel
Fixe
d
te
s
t-orde
r
depen
d
ency in gmxpreproces
s
tests
.
commit
|
commitdiff
|
tree
2017-07-19
David van der Spoel
Fix non-re
p
r
o
ducabi
l
ity o
f
clustsize t
e
st
s
.
commit
|
commitdiff
|
tree
2017-04-29
C
a
rs
t
en
Kutzner
Minor header fi
l
e
c
l
e
anup in
E
D,
I
MD and CompEL mo
d
ules
commit
|
commitdiff
|
tree
2017-04-22
Mark
A
braham
Cl
e
a
n up memory usage with oenv a
n
d
xvg w
r
iting
commit
|
commitdiff
|
tree
2017-03-13
Teemu
M
urtola
Im
p
r
o
ve
o
ption suppo
r
t & te
s
ts for k
e
y-value
trees
commit
|
commitdiff
|
tree
2017-03-13
Teemu M
u
r
tol
a
Remo
v
e
m
anua
l
ali
g
nment f
r
om In
M
e
morySerializer
commit
|
commitdiff
|
tree
2017-03-12
Tee
m
u
Murtola
Consi
s
tent TextWriter
t
railing whitespace
h
andling
commit
|
commitdiff
|
tree
2017-03-12
Da
v
id van der Spoel
Added
t
ests
f
o
r
gmx clustsize
.
commit
|
commitdiff
|
tree
2017-03-04
Vedran M
i
let
i
ć
Docum
e
n
t
that
w
e now
s
upport AMD GCN on Mesa/LLVM
commit
|
commitdiff
|
tree
2017-02-28
Berk Hess
Add load balance fract
i
on to D
L
B
pri
n
t
commit
|
commitdiff
|
tree
2017-02-28
T
e
emu M
u
rtola
More docu
m
en
t
ation for key-value trees
commit
|
commitdiff
|
tree
2017-02-27
David van d
e
r S
p
oel
Fixes
b
ug in g
m
x solvate
with -shell
t
hat yield
e
d 0
.
.
.
commit
|
commitdiff
|
tree
2017-02-09
Aleksei Iupinov
Add
i
nitialization to dvd
l
a
mbda in
b
o
nded force
s
tests
commit
|
commitdiff
|
tree
2017-02-08
Mark
A
braham
Remo
v
e docs for u
n
implemente
d
t
rjcon
v
-clus
t
er
c
enter
commit
|
commitdiff
|
tree
2017-02-02
Mark A
b
raham
C
larify u
s
e of tau-p
an
d
pcoupltype
commit
|
commitdiff
|
tree
2017-01-30
Mark Abrah
a
m
Do
n
't pr
i
nt
i
nvalid performance data
commit
|
commitdiff
|
tree
2016-12-14
Mark Ab
r
ah
a
m
F
i
x m
i
sleading parallel
i
za
t
ion d
o
cs for gmx wham
commit
|
commitdiff
|
tree
2016-11-21
Aleksei Iupinov
M
o
ve har
d
c
od
e
d
PME
grid indexi
n
g
const
a
nts int
o
header
commit
|
commitdiff
|
tree
2016-11-18
D
a
vid van der Spoel
Added first tests of bo
n
d
e
d
f
orc
e
f
unct
i
o
n
s
.
commit
|
commitdiff
|
tree
2016-11-16
M
ark Abraham
E
nhanc
e
d Ar
r
a
yRef
commit
|
commitdiff
|
tree
2016-11-16
Mark
A
braham
Crea
t
ed paddedve
c
tor
.
h
commit
|
commitdiff
|
tree
2016-10-24
Teemu Murtola
El
e
ctric field mdp parsing using opti
o
ns
commit
|
commitdiff
|
tree
2016-10-24
T
eemu M
u
rtola
Support
for default val
u
es
from Optio
n
s
to KeyValueTree
commit
|
commitdiff
|
tree
2016-10-14
Berk
Hess
Apply
B
erendsen P-co
u
ple
a
t nst
p
c
o
uple step
s
commit
|
commitdiff
|
tree
2016-10-14
Teemu Murtola
Use
gmx_mtop_t i
n
s
e
lections, p
a
rt 3
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murtola
Getter
f
or m
a
p
ped
p
aths
from KeyV
a
lueTree
T
ransform
commit
|
commitdiff
|
tree
2016-10-08
Ber
k
Hess
Add rea
d
ConfAndT
o
polog
y
commit
|
commitdiff
|
tree
2016-10-03
Phil
i
p Loche
EW3DC for non-
n
e
u
tral systems
commit
|
commitdiff
|
tree
2016-09-29
Berk Hess
Use std
:
:vec
t
or in t_sta
t
e
commit
|
commitdiff
|
tree
2016-09-29
B
e
r
k
Hess
Add f
l
ag
s
for optional t_atom
s
en
t
ries
commit
|
commitdiff
|
tree
2016-09-20
Berk Hess
Remove state duplic
a
tio
n
in seri
a
l r
u
ns
commit
|
commitdiff
|
tree
2016-09-20
D
a
v
i
d van d
e
r Spo
e
l
M
ade
c
orr
e
lati
o
n funct
i
on routine use
std::vector
commit
|
commitdiff
|
tree
2016-09-16
Berk Hes
s
M
ade
d
istance restraint
s
wor
k
with threa
d
s
a
nd DD
commit
|
commitdiff
|
tree
2016-09-15
Aleksei Iupinov
Move the PME
Ewald coeffici
e
nts to the PME stru
c
ture
commit
|
commitdiff
|
tree
2016-09-13
Roland
Schulz
T
idy: moderni
z
e-
u
s
e-em
p
lace
commit
|
commitdiff
|
tree
2016-09-13
Berk
Hess
Change ED an
d
sw
a
pstate to p
o
inters in
t
_state
commit
|
commitdiff
|
tree
2016-09-11
Vedran Mil
e
tić
Print Op
e
nCL error
s
tring
i
n
s
tead o
f
error code
commit
|
commitdiff
|
tree
2016-09-10
Be
r
k
H
ess
Remove continuation from
convert_tpr
commit
|
commitdiff
|
tree
2016-09-10
Al
e
ks
e
i Iupinov
Fix PME d
a
ta destruct
o
r not b
e
i
n
g
called
commit
|
commitdiff
|
tree
2016-09-05
Dav
i
d van der
S
p
oel
Merge "Merge b
r
anch rel
e
ase-2016"
commit
|
commitdiff
|
tree
2016-08-27
Sz
i
lárd Páll
M
a
ke
ASAN/TSAN/M
S
AN build ty
p
es easier
t
o
d
iscover
commit
|
commitdiff
|
tree
2016-08-27
Mark
Abr
a
ham
Stop using gmx_fata
l
in grom
p
p
commit
|
commitdiff
|
tree
2016-08-27
Teemu Mu
r
tola
Support Key
V
al
u
eTree objects in ref
d
ata
commit
|
commitdiff
|
tree
2016-08-27
Berk Hess
Reduce ro
u
ndi
n
g
errors
i
n SE
T
TLE
commit
|
commitdiff
|
tree
2016-08-27
Rolan
d
Schu
l
z
Fi
x
build with GM
X
_USE_TNG=off
commit
|
commitdiff
|
tree
2016-07-31
David
van de
r
Spoe
l
M
erge "
M
erge branch r
e
l
ease
-
5-1 into release-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Vedran Mi
l
e
tić
P
r
i
n
t wor
k
ing
dir b
e
fore comma
n
d line
commit
|
commitdiff
|
tree
2016-07-08
David
v
an der Spoel
Merge
"Merge branch re
l
ease-5-1 into r
e
lease-
2
0
1
6"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Szilárd Páll
U
ser guide
c
larifications
commit
|
commitdiff
|
tree
2016-07-07
B
e
rk Hess
Relax
p
ull
PBC check
commit
|
commitdiff
|
tree
2016-07-03
Be
r
k He
s
s
A
d
d
g
rompp
c
heck for
pull group
commit
|
commitdiff
|
tree
2016-06-26
Berk Hess
Fi
x
vsite bug with MPI+Open
M
P
commit
|
commitdiff
|
tree
2016-06-21
Berk
H
ess
F
ix b
u
g with fbposres+MPI+
O
penMP
commit
|
commitdiff
|
tree
2016-05-30
Berk Hess
Add gr
o
m
pp chec
k
for
unbo
u
nd atoms
commit
|
commitdiff
|
tree
2016-05-08
Ma
r
k Abra
h
am
Fix constants, units a
n
d conve
r
si
o
n fa
c
t
o
rs
commit
|
commitdiff
|
tree
2015-12-09
T
eemu Murtola
Split txtdump
.
*, p
a
rt 1
commit
|
commitdiff
|
tree
2015-12-05
Magnus Lundbo
r
g
Write forces and
v
e
lociti
e
s to compressed T
N
G
.
commit
|
commitdiff
|
tree
2015-11-22
David van
d
er Spoel
C
l
eanups in legacyheader/types
/
co
m
mr
e
c
.
h
commit
|
commitdiff
|
tree
2015-11-20
Mark A
b
raham
Split wallcycl
e
int
e
r
face
commit
|
commitdiff
|
tree
2015-11-14
Berk Hess
Optimized th
e
bo
n
ded thread
f
orce reduction
commit
|
commitdiff
|
tree
2015-11-12
Dav
i
d van der Spoel
Moved cop
y
rite
.
*
to fileio
from gmxlib and legacy
h
eaders
.
commit
|
commitdiff
|
tree
2015-10-18
Davi
d
van der Spoel
Moved pb
c
/cut-off r
e
lated utilities f
r
om typ
e
defs to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
Berk Hess
Fixed nbnxn_4xN
pe
r
f
ormanc
e
regres
s
i
on
commit
|
commitdiff
|
tree
2015-10-07
B
e
rk Hess
Fix
bugs with
inter
m
ol inter
a
ctio
n
s a
n
d DD
commit
|
commitdiff
|
tree
2015-10-02
Dav
i
d van
de
r
Spoel
Removed simple
.
h
f
rom nb_k
e
rnel_avx_2
5
6
_
XX
commit
|
commitdiff
|
tree
2015-10-01
Teemu Murt
o
l
a
Enable time unit a
n
d sele
c
tions in
I
CommandLineOptionsModu
l
e
commit
|
commitdiff
|
tree
2015-09-29
Mark Abraham
Clean up o
f
tables code
commit
|
commitdiff
|
tree
2015-09-29
Mark Abraham
Move tables
.
c to
new module and
C+
+
commit
|
commitdiff
|
tree
2015-09-22
David
van der Spoel
Removed four inclu
d
es fr
o
m legacyheaders/t
y
ped
e
fs
.
h
commit
|
commitdiff
|
tree
2015-07-29
Erik Lin
d
ahl
Up
d
ate nami
n
g stand
a
r
d
s to
a
void hung
a
rian
n
otation
.
.
.
commit
|
commitdiff
|
tree
2014-09-22
Mark Abraham
More quo
t
es
commit
|
commitdiff
|
tree
2014-09-22
Erik Linda
h
l
More
q
uotes
commit
|
commitdiff
|
tree
2014-09-19
Te
e
m
u
Mu
r
tol
a
Add su
p
port fo
r
cumula
t
iv
e
histogram
s
commit
|
commitdiff
|
tree
2014-06-13
Berk H
e
ss
Made
s
hells work
with the Verle
t
scheme
commit
|
commitdiff
|
tree
2014-06-12
Berk Hess
Made g
m
xc
h
e
ck -rmsd work
again w
i
th f
o
rces
commit
|
commitdiff
|
tree
2014-06-12
Erik Lindahl
Make sur
e
genrestr use
s
the disre
_
up2 parameter
commit
|
commitdiff
|
tree
2014-06-12
Erik Li
n
dahl
R
e
m
o
ved u
n
documented -map an
d
-md
a
ta options from
g_
s
ham
.
commit
|
commitdiff
|
tree
2014-06-12
Erik Lindahl
Always writ
e
out
p
ut
f
ro
m
genion
commit
|
commitdiff
|
tree
2014-06-11
Be
r
k
Hess
Made repl_
e
x time ste
p
more reada
b
le
commit
|
commitdiff
|
tree
2014-06-07
Teemu Murtola
Improve (Selection|F
i
leName
)
O
p
tionManager h
a
ndling
commit
|
commitdiff
|
tree
2014-06-07
Teemu Murtola
Replace all comman
d
line
p
arsing with Options
commit
|
commitdiff
|
tree
2014-06-07
Teemu Murtola
M
o
ve re
s
i
d
uetype han
d
l
i
ng to its own
f
i
l
e
.
commit
|
commitdiff
|
tree
2014-06-07
Te
e
mu Murtol
a
Remov
e
s
u
pport
for "old"
index file fo
r
mat
commit
|
commitdiff
|
tree
2014-05-31
Mag
n
u
s
Lundborg
B
ug fix in the
TNG library to improve reading
.
commit
|
commitdiff
|
tree
2014-05-18
Teemu Murtola
M
o
ve 3dview
.
* to programs/v
i
ew/
commit
|
commitdiff
|
tree
2014-03-17
T
e
emu
Murtola
Update man
u
al analysis
s
e
ction
commit
|
commitdiff
|
tree
2014-02-21
Nina Fi
s
cher
A
dded new
amber99sb-il
d
n-bsc0 f
o
rce
f
ield
.
commit
|
commitdiff
|
tree
2014-01-19
Mark Ab
r
a
ham
C
l
ean
u
p after
gmxc
p
p
commit
|
commitdiff
|
tree