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Use table Ewald for Skylake
2017-08-09
R
o
l
a
nd Schul
z
Use tab
l
e Ewal
d
fo
r
S
k
y
l
ake
commit
|
commitdiff
|
tree
2017-08-03
David van de
r
Spoel
Fixed bug in
gmx disr
e
s ind
e
xing ar
r
a
y
s
.
commit
|
commitdiff
|
tree
2017-08-02
B
erk Hes
s
Make loop
varia
b
l
e
s in ori
r
e
s
.
cpp lo
c
al
commit
|
commitdiff
|
tree
2017-08-02
Berk Hess
Add
c
heck fo
r
n
r of orien
t
ation rest
r
a
i
n
t
s
commit
|
commitdiff
|
tree
2017-07-19
D
a
vi
d
van der Spoel
Fixed test-or
d
er dependency in gmxpreprocess tests
.
commit
|
commitdiff
|
tree
2017-07-19
D
avid van der Spoe
l
F
i
x non-rep
r
o
ducability
o
f clustsize tests
.
commit
|
commitdiff
|
tree
2017-04-29
Carsten Ku
t
zner
M
i
nor head
e
r file c
l
eanup in ED,
I
MD
a
nd Com
p
EL m
o
dules
commit
|
commitdiff
|
tree
2017-04-22
Mark Abraham
Clean u
p
m
e
m
o
ry
u
sage with o
e
nv an
d
xvg writing
commit
|
commitdiff
|
tree
2017-03-13
T
e
emu Mur
t
ola
I
mprove op
t
i
o
n sup
p
ort & tests for key-
v
a
lue trees
commit
|
commitdiff
|
tree
2017-03-13
Tee
m
u Murtola
R
emove manual align
m
e
nt
f
rom InM
e
m
orySerializer
commit
|
commitdiff
|
tree
2017-03-12
Te
e
m
u
Murtola
Co
n
sistent
Te
x
tWriter traili
n
g w
h
itesp
a
c
e handling
commit
|
commitdiff
|
tree
2017-03-12
David van der
S
p
o
el
Added te
s
ts
f
or gmx clusts
i
z
e
.
commit
|
commitdiff
|
tree
2017-03-04
V
edran Mil
e
tić
Do
c
ument that we now support AMD GCN on Mesa
/
LLVM
commit
|
commitdiff
|
tree
2017-02-28
Berk Hess
Add
load balance fraction to DL
B
print
commit
|
commitdiff
|
tree
2017-02-28
Teemu Murtola
More documenta
t
ion for key-value
t
rees
commit
|
commitdiff
|
tree
2017-02-27
Da
v
id va
n
de
r
Spoel
Fixes bug in gmx solvat
e
with
-shell
that y
i
el
d
ed 0
.
.
.
commit
|
commitdiff
|
tree
2017-02-09
Ale
k
s
e
i Iupinov
A
dd
init
i
alization t
o
dvdl
a
mbda in
bonded forces
t
ests
commit
|
commitdiff
|
tree
2017-02-08
Mark Ab
r
aham
Remove docs
f
or unimpl
e
mented trjcon
v
-c
l
us
t
ercenter
commit
|
commitdiff
|
tree
2017-02-02
Mark
A
b
r
aham
Clarify use of tau-p and
p
c
oupltype
commit
|
commitdiff
|
tree
2017-01-30
Mark Abraham
Don't print invalid perform
a
n
c
e data
commit
|
commitdiff
|
tree
2016-12-14
M
a
rk Abra
h
am
F
i
x m
i
s
l
e
a
ding parallel
i
zation docs f
o
r gmx wham
commit
|
commitdiff
|
tree
2016-11-21
Aleksei Iu
p
inov
Move h
a
rdcode
d
P
M
E grid indexing con
s
tants into header
commit
|
commitdiff
|
tree
2016-11-18
D
a
v
i
d van
d
er
Spo
e
l
Add
e
d first test
s
o
f
b
o
nde
d
force fun
c
tions
.
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
En
h
anced ArrayRef
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
Created paddedvec
t
or
.
h
commit
|
commitdiff
|
tree
2016-10-24
T
e
emu Murtol
a
Electric f
i
e
l
d mdp pars
i
ng using opti
o
ns
commit
|
commitdiff
|
tree
2016-10-24
Teemu
Murtola
Supp
o
rt for defau
l
t values from
O
p
t
ions to
K
eyVa
l
ueTree
commit
|
commitdiff
|
tree
2016-10-14
Berk Hess
Ap
p
ly Berendsen P-coup
l
e at
nstpcouple steps
commit
|
commitdiff
|
tree
2016-10-14
T
eemu Murtol
a
Use gmx_mtop_t in
s
elections,
p
art 3
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murtola
G
etter for
mapped
p
aths from KeyValueTre
e
Transfo
r
m
commit
|
commitdiff
|
tree
2016-10-08
B
er
k
Hess
Add readC
o
nfAnd
T
opology
commit
|
commitdiff
|
tree
2016-10-03
Philip Loch
e
EW3DC for non-neutral s
y
stems
commit
|
commitdiff
|
tree
2016-10-01
Be
r
k
Hess
Fix inp
u
tr
e
c initialization in 4 tools
commit
|
commitdiff
|
tree
2016-09-29
B
e
rk Hes
s
U
s
e std::vector in t_st
a
t
e
commit
|
commitdiff
|
tree
2016-09-29
Berk Hess
Add fla
g
s for optio
n
al t_atoms en
t
r
i
es
commit
|
commitdiff
|
tree
2016-09-20
Berk Hes
s
R
e
move
state dup
l
icat
i
o
n i
n
s
e
r
ial runs
commit
|
commitdiff
|
tree
2016-09-20
D
avid van
d
er Sp
o
el
Mad
e
correlatio
n
function rou
t
ine use
s
td::vec
t
o
r
commit
|
commitdiff
|
tree
2016-09-16
Berk
H
ess
Made dis
t
ance restr
a
int
s
work with threads
a
nd DD
commit
|
commitdiff
|
tree
2016-09-15
Alekse
i
Iupinov
Move the
PME Ewald
c
o
efficients t
o
the
P
ME
s
tr
u
cture
commit
|
commitdiff
|
tree
2016-09-13
R
o
land Schu
l
z
Tidy: modernize
-
use-e
m
place
commit
|
commitdiff
|
tree
2016-09-13
Be
r
k H
e
ss
C
h
a
nge
ED an
d
swaps
t
ate
to
p
o
inters
i
n
t
_state
commit
|
commitdiff
|
tree
2016-09-11
Ved
r
an
Miletić
Print O
p
e
n
CL error
s
tring
i
n
stead of error code
commit
|
commitdiff
|
tree
2016-09-10
B
e
r
k
Hess
Rem
o
ve continuatio
n
f
r
om c
o
n
v
e
rt_tpr
commit
|
commitdiff
|
tree
2016-09-10
Ale
k
sei
I
upinov
Fix PME
d
a
ta destruct
o
r no
t
being called
commit
|
commitdiff
|
tree
2016-09-05
David van
d
e
r
S
p
oe
l
M
erge "Merge
branch
re
l
ease-2016"
commit
|
commitdiff
|
tree
2016-08-27
S
z
ilá
r
d P
á
ll
Make ASAN/TS
A
N/MS
A
N
buil
d
types easier to
disc
o
v
e
r
commit
|
commitdiff
|
tree
2016-08-27
Mark Abraham
Stop using gmx_f
a
tal in grompp
commit
|
commitdiff
|
tree
2016-08-27
Te
e
mu Murtola
S
u
pport K
e
yVa
l
ueT
r
ee objects
i
n
r
efdata
commit
|
commitdiff
|
tree
2016-08-27
Berk Hess
Reduce rounding e
r
r
o
r
s
in
S
E
TTLE
commit
|
commitdiff
|
tree
2016-08-27
Roland
Schulz
Fix b
u
ild w
i
th GMX
_
U
SE_TN
G
=off
commit
|
commitdiff
|
tree
2016-08-24
David van der Spoel
Added documentation for shell potential
s
.
commit
|
commitdiff
|
tree
2016-07-31
David v
a
n der
Spoe
l
Mer
g
e "Me
r
g
e branch release-5-1 i
n
t
o
releas
e
-2016
"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Vedran Mile
t
i
ć
Print w
o
rkin
g
dir before comm
a
nd line
commit
|
commitdiff
|
tree
2016-07-08
David va
n
der Spoel
Mer
g
e "Mer
g
e branch
r
el
e
as
e
-5-1 into
release
-
2
0
16"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Szilá
r
d
P
á
l
l
U
ser guide cl
a
rifications
commit
|
commitdiff
|
tree
2016-07-07
B
er
k
H
e
ss
R
e
l
ax pull
P
B
C
c
hec
k
commit
|
commitdiff
|
tree
2016-07-03
Berk Hess
Add grompp check f
o
r pu
l
l group
commit
|
commitdiff
|
tree
2016-06-27
David van der Spoel
Made gmx dos work again
.
commit
|
commitdiff
|
tree
2016-06-26
Berk Hess
Fix vsite
b
ug wit
h
MPI+OpenMP
commit
|
commitdiff
|
tree
2016-06-21
B
erk Hess
Fix bug with fbposr
e
s+M
P
I+O
p
enMP
commit
|
commitdiff
|
tree
2016-05-30
Berk Hess
Add gr
o
mpp check fo
r
unbound atoms
commit
|
commitdiff
|
tree
2016-05-08
Mark Abraha
m
Fix constants, unit
s
and conversio
n
f
actors
commit
|
commitdiff
|
tree
2016-03-23
D
avid van der Spoel
R
emoved srenew that wa
s
making array
s
maller incorrect
l
y
.
commit
|
commitdiff
|
tree
2016-01-20
David van
de
r
S
p
oel
Couple of new quotes
commit
|
commitdiff
|
tree
2015-12-09
T
eemu M
u
rtola
Spli
t
t
xtdump
.
*, part 1
commit
|
commitdiff
|
tree
2015-12-05
Mag
n
us Lundb
o
rg
W
rite for
c
es and velocities to
compre
s
sed TNG
.
commit
|
commitdiff
|
tree
2015-11-24
David
v
a
n
der Spoel
Fixes newly introdu
c
ed
bu
g
in
m
ake_n
d
x
.
commit
|
commitdiff
|
tree
2015-11-23
D
a
vid v
a
n der Spoel
Moved domdec structures
o
ut of commr
e
c
.
h
.
commit
|
commitdiff
|
tree
2015-11-22
D
avi
d
van der Spoel
Cleanups in legacyheader/t
y
pes/comm
r
e
c
.
h
commit
|
commitdiff
|
tree
2015-11-21
David van der Spoel
Merged legacyheaders
/
type
s
/qmmmrec
.
h
into mdlib/
q
mmm
.
h
commit
|
commitdiff
|
tree
2015-11-20
David van der S
p
oel
M
o
v
ed
leg
a
cyh
e
aders/types/group
.
h
to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-20
Da
v
id
va
n
der Sp
o
el
Merged leg
a
cyheaders/types/ns
.
h an
d
nb
l
ist
.
h to mdty
p
es
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David
v
an der Sp
o
el
Combine e
n
u
ms
.
h and names*
.
commit
|
commitdiff
|
tree
2015-11-20
M
ark Abraham
S
plit wa
l
lcycle inter
f
ace
commit
|
commitdiff
|
tree
2015-11-20
D
avid van der Sp
o
el
Merged
l
e
g
acyheaders/nrnb
.
h a
n
d
t
ypes/nrnb
.
h to
gmxlib
.
commit
|
commitdiff
|
tree
2015-11-20
Da
v
id
van der Spoel
Moved mdatom
.
h fr
o
m leg
a
cyhe
a
d
e
r/types to
mdtypes
.
commit
|
commitdiff
|
tree
2015-11-15
David van
der Spoel
Merged legacyheaders/types/state
.
h into
mdt
y
pes
/
state
.
h
commit
|
commitdiff
|
tree
2015-11-14
Berk Hess
Opt
i
mi
z
ed th
e
bonded thread
force reduction
commit
|
commitdiff
|
tree
2015-11-13
David van der Sp
o
el
Mov
e
d genborn
.
h t
o
m
d
lib
commit
|
commitdiff
|
tree
2015-11-12
D
avid v
a
n
d
er Spoel
Moved txtdump
.
* to fileio
.
commit
|
commitdiff
|
tree
2015-11-12
D
a
vid van der Spoel
Mov
e
d copyri
t
e
.
* to fileio from
gmx
l
i
b an
d
lega
c
yheader
s
.
commit
|
commitdiff
|
tree
2015-10-18
David van der Sp
o
el
Move
d
pbc/cut
-
of
f
related ut
i
lit
i
e
s
from typ
e
defs to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
Da
v
id van der Spoel
F
r
eed memo
r
y in
l
egacy stati
s
tics
routines
.
commit
|
commitdiff
|
tree
2015-10-15
B
erk Hess
F
i
xed n
b
nxn_4x
N
performance re
g
ression
commit
|
commitdiff
|
tree
2015-10-07
Berk H
e
s
s
F
ix bugs with i
n
te
r
mol
i
nte
r
a
c
tions and D
D
commit
|
commitdiff
|
tree
2015-10-03
D
a
vid van d
e
r S
p
o
el
Remov
e
d si
m
ple
.
h
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
R
e
moved simple
.
h from nb_kernel_avx_256_X
X
commit
|
commitdiff
|
tree
2015-10-01
Teemu Murtola
Enable time unit and selections in ICommandL
i
neOptionsModule
commit
|
commitdiff
|
tree
2015-09-30
D
avid van
d
er Spoel
Removed ty
p
es/nblist
.
h
a
nd types/nsg
r
id
.
h fr
o
m
typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-30
David
van der Spoel
Removed types/mdatom
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-29
David
van d
e
r Spoel
Re
m
oved
t
ypes/inp
u
trec
.
h fro
m
typedefs
.
h
and releted
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
Mark
A
braham
Cle
a
n up of tables code
commit
|
commitdiff
|
tree
2015-09-29
Mark A
b
raham
Move
t
a
bles
.
c to new module a
n
d C++
commit
|
commitdiff
|
tree
2015-09-29
D
avid
va
n
der Spoe
l
Fixes b
u
g in the
c
omputatio
n
of C
o
efficient of
T
her
m
al
.
.
.
commit
|
commitdiff
|
tree
2015-09-22
Dav
i
d van de
r
Sp
o
e
l
Removed f
o
ur
includ
e
s from legacyheaders/typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David
van der Spoel
Removed legacyheader
s
/typ
e
s/commrec_fwd
.
h from typedef
.
h
commit
|
commitdiff
|
tree
2015-09-10
David van der Spoel
Removed <sys/types
.
h> and
"
t
y
p
e
s/constr
.
h" fr
o
m typedef
s
commit
|
commitdiff
|
tree
2015-09-08
David van der
S
p
o
el
M
oved f
u
nctions ope
r
ating on for
c
er
e
c to separa
t
e header
.
commit
|
commitdiff
|
tree
2015-09-04
Ros
s
en Apost
o
lov
Convert
e
d esse
n
tiald
y
namics module to C++
.
commit
|
commitdiff
|
tree
2015-09-02
Béla Voß
Avoid integer ov
e
rflow in gmx_w
h
am by u
s
ing gmx_int64_t
.
commit
|
commitdiff
|
tree
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