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Improved SIMD test data to use all bits
2017-08-15
David van der
Spoel
W
orked aroun
d
missing OpenMP implement
a
tion in orires
.
commit
|
commitdiff
|
tree
2017-08-03
Dav
i
d van der
S
poe
l
Fixed
bug in gmx di
s
r
e
s i
n
dexing arrays
.
commit
|
commitdiff
|
tree
2017-08-02
David v
a
n der Spoel
Worke
d
around missing Op
e
nMP
i
mplem
e
ntation in orire
s
.
commit
|
commitdiff
|
tree
2017-07-28
Dav
i
d van
d
er Sp
o
el
Ad
d
ed
un
i
t-test for ori
e
ntation restraint
s
output
.
commit
|
commitdiff
|
tree
2017-07-19
David
van
d
e
r
S
po
e
l
Remove
d
un
n
ecessary s
t
a
t
ic dec
l
ar
a
tions for comm
a
n
d
.
.
.
commit
|
commitdiff
|
tree
2017-07-19
David van
d
e
r
Spoel
Fix
e
d tes
t
-order
d
ependency
i
n gmxpreprocess t
e
sts
.
commit
|
commitdiff
|
tree
2017-07-19
Dav
i
d
v
a
n
der Spoel
Fix non-reproducabili
t
y
o
f
clusts
i
ze tests
.
commit
|
commitdiff
|
tree
2017-05-01
David
v
an de
r
S
poel
Xpm te
s
t for gmx clustsize
commit
|
commitdiff
|
tree
2017-03-12
D
avid
van
d
e
r S
p
oel
Added tests for gmx clus
t
size
.
commit
|
commitdiff
|
tree
2017-03-04
D
avi
d
van
d
er
S
poel
Removes rogue printing to
xvg
f
ile in gmx mindi
s
t
commit
|
commitdiff
|
tree
2017-02-27
David va
n
der Spoel
F
ixes bug in gm
x
s
olvate wit
h
-shell
that yielded 0
.
.
.
commit
|
commitdiff
|
tree
2017-02-03
David van
d
er Spo
e
l
Fixe
s
SEGV in gmx order
.
commit
|
commitdiff
|
tree
2017-02-02
D
a
vid van
d
er Spoel
Only print all dangling ato
m
s with g
r
ompp -v
commit
|
commitdiff
|
tree
2017-01-23
David van der Spoel
A
dded reference f
o
r d
i
hedra
l
f
un
c
tion in OPLS
.
commit
|
commitdiff
|
tree
2016-12-07
David van der Spo
e
l
Couple of new quotes
commit
|
commitdiff
|
tree
2016-11-18
D
a
vid van der Sp
o
el
Add
e
d
first tes
t
s of bonded for
c
e function
s
.
commit
|
commitdiff
|
tree
2016-10-14
D
avid van der Spoe
l
Fixes some memory leaks associated with te
s
ting appl
i
ed
.
.
.
commit
|
commitdiff
|
tree
2016-10-07
David van der Spoel
Modula
r
ize electri
c
field
hand
l
i
ng
commit
|
commitdiff
|
tree
2016-09-27
David van de
r
S
poel
Fi
x
e
d sc
r
ipt xplor2gmx
.
p
l
t
o work wit
h
G
M
XD
A
TA
commit
|
commitdiff
|
tree
2016-09-26
David van
der Spoel
Fixes is
s
ue w
i
th Rel
e
a
se
b
uild
in correlat
i
on functions
.
commit
|
commitdiff
|
tree
2016-09-20
David
v
an der Spoel
Made
correlation function rou
t
ine
u
se
s
td::vector
commit
|
commitdiff
|
tree
2016-09-05
David
va
n
der Spoel
Merge "Me
r
g
e
branc
h
release-2016
"
commit
|
commitdiff
|
tree
2016-08-24
David van der
Spoel
Add
e
d d
o
cumentation for
shell p
o
t
e
nt
i
als
.
commit
|
commitdiff
|
tree
2016-08-03
David van der Spoe
l
Thre
e
n
ew quote
s
.
commit
|
commitdiff
|
tree
2016-07-31
David van
d
er Spoel
Merge
"
Me
r
ge branch release-
5
-1 i
n
to release-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-29
David van der Spoel
Fixes incorrect charges in OPLS
/
A
A
-L for HISD and H
I
SE
commit
|
commitdiff
|
tree
2016-07-08
David
v
a
n der Spoel
Merge "Merge branch
r
elease-5-1 into release
-
20
1
6"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Da
v
id van der Sp
o
el
I
n
trod
u
ce fatal e
r
ror f
o
r too few frames in
g
mx dos
.
commit
|
commitdiff
|
tree
2016-06-27
David va
n
d
e
r Spoel
Made gmx do
s
work again
.
commit
|
commitdiff
|
tree
2016-06-22
David van der Spoel
R
em
o
ved
s
pu
r
i
o
us r_i
j
in force for
M
o
r
se potential
.
.
.
commit
|
commitdiff
|
tree
2016-05-08
David van de
r
Spoel
Modify lmfi
t
library to avoid clash
e
s with other versions
.
commit
|
commitdiff
|
tree
2016-03-23
Da
v
id
van
d
e
r
Spoe
l
Removed sren
e
w that was maki
n
g array smal
l
er incorrectly
.
commit
|
commitdiff
|
tree
2016-03-18
David van der
Spoel
Fixed division
by zero in
p
olarize
.
commit
|
commitdiff
|
tree
2016-01-20
David
v
an der
S
poel
C
ouple of new quotes
commit
|
commitdiff
|
tree
2016-01-07
David va
n
der Spoe
l
M
ade normal mo
d
es work with
s
he
l
ls and vsit
e
s
commit
|
commitdiff
|
tree
2015-11-24
Dav
i
d
v
an der
S
poel
Fixes newly introduced bug in m
a
ke_ndx
.
commit
|
commitdiff
|
tree
2015-11-23
David
van d
e
r Spoel
M
o
ved domdec struct
u
res out of
commrec
.
h
.
commit
|
commitdiff
|
tree
2015-11-22
David van
der Spoel
Cleanups in legacyheader/types/commrec
.
h
commit
|
commitdiff
|
tree
2015-11-21
David van der Spoel
Me
r
ged legacyhea
d
ers/types/qmmm
r
ec
.
h
i
nto mdlib/qmmm
.
h
commit
|
commitdiff
|
tree
2015-11-21
David van der Spoel
Merged ge
n
bor
n
.
h from legacyheaders/types
into mdlib
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David va
n
d
e
r Spoel
M
o
ved
legacyheaders/
t
ypes/g
r
o
u
p
.
h to
mdtypes
.
commit
|
commitdiff
|
tree
2015-11-20
Dav
i
d va
n
d
e
r Spoe
l
Me
r
ged legacyhea
d
ers/types/ns
.
h
a
nd nblist
.
h to mdtyp
e
s
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David van
der Spoe
l
Comb
i
n
e enums
.
h and names*
.
commit
|
commitdiff
|
tree
2015-11-20
David van der
S
poel
Merged legacyheaders/
n
rn
b
.
h and ty
p
es/nrnb
.
h t
o
gmx
l
ib
.
commit
|
commitdiff
|
tree
2015-11-20
Davi
d
van
d
er S
p
oe
l
Moved mdat
o
m
.
h fr
o
m legacyheader/types
t
o
mdtypes
.
commit
|
commitdiff
|
tree
2015-11-20
David van der Spo
e
l
Moved
l
egacy
h
eaders/types/e
n
ergy
.
h
t
o md
t
y
p
es
.
commit
|
commitdiff
|
tree
2015-11-15
David van der Spoel
Merged legacyhe
a
ders/types/inpu
t
rec
.
h
i
n
to md
t
ypes
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
Davi
d
v
a
n
der Spoel
Me
r
ged legacyheaders/types/state
.
h int
o
mdtypes/state
.
h
commit
|
commitdiff
|
tree
2015-11-13
Davi
d
van der Sp
o
el
R
e
pl
a
c
e
d atom_id by int
.
commit
|
commitdiff
|
tree
2015-11-13
David van
de
r
Spoe
l
M
o
ved gen
b
o
r
n
.
h
t
o
md
l
i
b
commit
|
commitdiff
|
tree
2015-11-12
Dav
i
d
va
n
d
e
r
S
p
o
el
Moved txtdum
p
.
*
to filei
o
.
commit
|
commitdiff
|
tree
2015-11-12
David van der S
p
oel
Mov
e
d
copyrit
e
.
* to f
i
leio from gmxlib and legacy
h
eaders
.
commit
|
commitdiff
|
tree
2015-11-11
David
v
a
n d
e
r Spo
e
l
Moved inputrec
.
* from
g
mxlib
and
l
egacyheaders to mdtyp
e
s
.
commit
|
commitdiff
|
tree
2015-11-10
David van
der
Spoel
Remove
d
l
e
gacy
h
eade
r
s/typedefs
.
h
commit
|
commitdiff
|
tree
2015-11-03
David van
d
e
r
Spo
e
l
Moved df
_
histo
r
y utility routines from type
d
e
fs to
.
.
.
commit
|
commitdiff
|
tree
2015-11-01
David van der Spoel
Replaced NOTSET from typedef
s
.
h
b
y local solutions
.
commit
|
commitdiff
|
tree
2015-10-23
David van
der Spoe
l
Remov
e
d energy
h
istor
y
c
o
de from t
y
p
e
defs to a separate
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
David van der Spoel
Moved
p
b
c
/cu
t
-of
f
r
elated utilit
i
es from
ty
p
edefs t
o
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
David
v
a
n
der Spoe
l
Freed memory in le
g
acy st
a
t
i
stics rou
t
i
nes
.
commit
|
commitdiff
|
tree
2015-10-03
David va
n
der Spoel
Removed
s
imple
.
h
commit
|
commitdiff
|
tree
2015-10-02
David van de
r
S
p
oel
Removed simple
.
h from nb_kernel_s
s
e4_1_XX
commit
|
commitdiff
|
tree
2015-10-02
Dav
i
d van der Spo
e
l
Removed simple
.
h
f
rom nb_
k
e
r
nel_sse
2
_XX
commit
|
commitdiff
|
tree
2015-10-02
David
v
an der
S
p
oel
Removed simpl
e
.
h from nb_k
e
rne
l
_c and
nb_kernel_sparc64_hpc
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
Dav
i
d
van der Spoel
Remo
v
e
d include
simp
l
e
.
h from
n
b
_
kernel_a
v
x_1
2
8_fma_XX
commit
|
commitdiff
|
tree
2015-10-02
Da
v
id van der Spoel
R
e
m
o
v
e
d simp
l
e
.
h from nb_kerne
l
_avx_256_XX
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoe
l
R
e
move
d
output_env_t, now using gmx_output
_
env_t
*
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
D
a
v
i
d
van der Spoel
Removed typ
e
s/nr
n
b
.
h fro
m
type
d
efs
.
h
.
commit
|
commitdiff
|
tree
2015-09-30
David van
d
er
Spoel
Rem
o
ved ty
p
e
s
/nblist
.
h and
types
/
n
s
g
r
i
d
.
h f
r
om typede
f
s
.
h
commit
|
commitdiff
|
tree
2015-09-30
David van
der Spoel
Remov
e
d ty
p
es/mdatom
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-29
David van
d
er
Spoel
Removed
types/i
n
putrec
.
h
f
rom typedefs
.
h and releted
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
David v
a
n der Spoel
Fixes bug in the
computati
o
n of Coeffi
c
ient
o
f Thermal
.
.
.
commit
|
commitdiff
|
tree
2015-09-27
Davi
d
van der S
p
oel
R
e
moved types/
f
o
rcerec
.
h
from typed
e
fs
.
h
commit
|
commitdiff
|
tree
2015-09-25
D
av
i
d van der S
p
oel
Removed i
n
c
l
ud
e
of ty
p
es/
i
func
.
h fro
m
t
y
p
edef
s
.
h
commit
|
commitdiff
|
tree
2015-09-22
David
v
an
d
e
r Spoel
Re
m
oved four includes from legacyheaders/typ
e
defs
.
h
commit
|
commitdiff
|
tree
2015-09-22
D
a
vid van der
S
poel
Re
m
ov
e
d
l
egacyheader
s
/types/commrec_fwd
.
h from
typ
e
def
.
h
commit
|
commitdiff
|
tree
2015-09-10
Davi
d
van der
Spoel
Moved
content from md
r
un
.
h
t
o se
p
arate headers
.
commit
|
commitdiff
|
tree
2015-09-10
Dav
i
d van
d
e
r
S
p
o
el
Removed <sys/
t
ypes
.
h>
a
nd
"
t
y
p
es/constr
.
h" from t
y
pe
d
ef
s
commit
|
commitdiff
|
tree
2015-09-09
Dav
i
d van der Spoel
Rem
o
ved
f
ile
i
o/trx
.
h fr
o
m typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-08
David va
n
de
r
Sp
o
el
Moved func
t
ions oper
a
t
ing o
n
forcerec to separate
h
eader
.
commit
|
commitdiff
|
tree
2015-08-28
Dav
i
d v
a
n der Spoel
Adde
d
ene
r
gy (edr) file type to Option
s
headers
.
commit
|
commitdiff
|
tree
2015-08-28
Davi
d
v
an der Spoel
Add
e
d additional
con
s
truc
t
or to StringSt
r
eam
class
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
David van der S
p
o
el
Mad
e
outp
u
t
f
rom dumpin
g
neightborlists e
a
s
i
er to read
.
commit
|
commitdiff
|
tree
2015-07-31
Davi
d
van d
e
r Spoel
C
hange initial parame
t
ers
f
or testing ex
p
fit
.
commit
|
commitdiff
|
tree
2015-07-29
D
avid v
a
n der Spoel
Code
for checking xv
g
files in
t
estutils
.
commit
|
commitdiff
|
tree
2015-04-17
David van der Spoel
Updated
exponential fitting to make
it rob
u
s
t
.
commit
|
commitdiff
|
tree
2015-04-09
David van der Spoel
Cla
r
ified comments for time-dependent el
e
ctric fields
.
commit
|
commitdiff
|
tree
2015-04-08
D
avi
d
van
d
e
r Spoel
Fixed
incor
r
ect output of
g
b_algorith
a
s sa_algorithm
.
commit
|
commitdiff
|
tree
2015-03-02
David van
d
er Spoel
Updated documentat
i
on fo
r
electric fields
.
commit
|
commitdiff
|
tree
2014-12-13
D
a
vid van d
e
r S
p
oel
Fo
u
r n
e
w quotes from arou
n
d
th
e
wo
r
ld
.
commit
|
commitdiff
|
tree
2014-11-28
David van
d
er Spoel
F
ixe
s
re
c
ently introduc
e
d bug
i
n gmx
a
nalyze
.
commit
|
commitdiff
|
tree
2014-11-24
Da
v
id
van der
S
poel
Added warnings for ewald-geometry and surface-epsilon
commit
|
commitdiff
|
tree
2014-10-28
David
v
a
n der
Sp
o
e
l
E
ven m
o
re refresh
i
ng
quo
t
es
.
commit
|
commitdiff
|
tree
2014-10-14
Davi
d
v
an der Spo
e
l
Reorgan
i
zing ana
l
ysis of co
r
relation
function
s
.
commit
|
commitdiff
|
tree
2014-09-23
David van de
r
S
p
oel
Fixes p
o
t
ential bu
g
in neighbo
r
sear
c
hi
n
g
.
commit
|
commitdiff
|
tree
2014-09-17
D
av
i
d
va
n
der Spoel
Mer
g
e
r
e
lease-5-0
into
m
aster
commit
|
commitdiff
|
tree
2014-09-10
D
avid van
d
e
r Spoel
Remove
.
tpa,
.
tpb,
.
tpx,
.
trj files
.
Part of #1
5
00
.
commit
|
commitdiff
|
tree
2014-08-30
D
avid van
d
er Spoel
Fixes issue with vsiten
a
nd verlet buffers
.
commit
|
commitdiff
|
tree
2014-07-05
David va
n
der Sp
o
el
Fixe
d
inco
n
sisten
c
y in blocka handling
.
commit
|
commitdiff
|
tree
2014-06-29
David
v
an der Spoel
Fixes #
1
5
3
2
, SEGV
in g_current
.
commit
|
commitdiff
|
tree
2014-06-25
David van
de
r
Sp
o
el
A
d
d
e
d che
c
k for domain d
e
compositio
n
and
shells
.
commit
|
commitdiff
|
tree
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