repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Separate job script files for gmxapi package versions.
2020-12-04
Magnu
s
L
u
nd
b
org
Added scalar functions cbrt a
s
w
e
l
l a
s
masked Rcp
commit
|
commitdiff
|
tree
2020-11-23
Magnus Lundborg
Properly check
i
f
t
h
e
re are p
e
rturbed c
o
nstrain
t
s or
.
.
.
commit
|
commitdiff
|
tree
2020-11-05
Mag
n
us
Lundborg
Set p
b
catom_input
i
n
o
rder to pass later
c
hec
k
s
commit
|
commitdiff
|
tree
2020-11-03
Magnus Lundborg
Remove TODO regarding
A
WH cov
e
r t
h
res
h
old along
lam
b
da
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
Magnus Lundborg
When loading AWH
user data do not convolv
e
the bias
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
M
a
gnus Lundborg
AW
H
: Remove rand
o
m
term from FE
P
t
e
s
t
s
commit
|
commitdiff
|
tree
2020-09-21
Magnus
L
un
d
borg
AW
H
avoid
constructors
o
nly differing in param
e
ter
.
.
.
commit
|
commitdiff
|
tree
2020-09-03
M
a
gnus
Lundborg
P
rint lambda state to
l
og
f
ile if using AWH for FEP
.
commit
|
commitdiff
|
tree
2020-08-25
Magnus
Lu
n
dborg
Avoid log(0) if p
r
o
ba
b
ili
t
y
is t
o
o low
commit
|
commitdiff
|
tree
2020-08-20
Mag
n
us Lundborg
Make it
p
ossible to
u
se FEP lambd
a
states
a
s a r
e
action
.
.
.
commit
|
commitdiff
|
tree
2020-07-20
Ma
g
nus
Lundborg
Two sets of coefficients for Co
u
lomb F
E
P
P
ME on GPU
commit
|
commitdiff
|
tree
2020-03-04
Mag
n
us Lundbor
g
Se
p
a
ra
t
e A
W
H par
a
m
eter
r
e
a
ding
a
nd che
c
king
commit
|
commitdiff
|
tree
2020-03-03
Magnus Lundborg
Store dHdL for a
l
l neighbor lambdas
commit
|
commitdiff
|
tree
2020-02-25
Magnus Lundborg
Fix out of syn
c
chec
k
point file
s
in simulations sharing
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Magnus Lundb
o
rg
M
o
r
e SIMD preparations in the F
E
calculations
commit
|
commitdiff
|
tree
2020-01-24
Magnus
Lun
d
bo
r
g
Remo
v
ed
SC RPower 48 from FEP k
e
r
nel
commit
|
commitdiff
|
tree
2020-01-23
Magnus Lundb
o
rg
Minor
c
osmetic im
p
rove
m
ents in AWH
commit
|
commitdiff
|
tree
2019-09-24
M
a
gnus
L
undborg
A
dd
.
par
t
0
0
01
.
to fil
e
s
from th
e
f
i
rst run
with -noappend
.
commit
|
commitdiff
|
tree
2019-09-11
M
a
gnus Lu
n
dborg
Tidy u
p
t
he F
E
kernel
commit
|
commitdiff
|
tree
2019-09-10
Magnus Lundbo
r
g
M
o
r
e te
m
pla
t
ing o
f
gm
x
_nb_
f
re
e
_e
n
ergy
_
ke
r
nel
(
)
commit
|
commitdiff
|
tree
2019-09-04
Magnu
s
Lundborg
I
n
line fu
n
ction
s
of calculations of F
E
i
n
teract
i
on
.
.
.
commit
|
commitdiff
|
tree
2019-08-30
Magnus Lu
n
d
b
o
rg
Changed
s
o
me variables f
r
om SC
R
eal t
o
r
e
a
l
i
n
FE kernel
.
commit
|
commitdiff
|
tree
2019-07-03
Mag
n
u
s Lundborg
Ve
c
t
orize GPU bon
d
ed data
.
commit
|
commitdiff
|
tree
2019-06-30
Magnus Lund
b
org
Cleanin
g
up the GPU
b
onded kernel
commit
|
commitdiff
|
tree
2019-06-28
M
a
gnus Lundborg
Fused GPU bonded ker
n
els
commit
|
commitdiff
|
tree
2018-12-14
M
a
gnu
s
Lundborg
S
e
t HA
V
E
_LMFIT properly
commit
|
commitdiff
|
tree
2018-11-29
Magnus Lu
n
dborg
M
ake pull
w
i
th
C
O
M fro
m
p
r
evious step work with MPI
commit
|
commitdiff
|
tree
2018-10-16
Magnus Lundborg
Move
g
mx_ffparams_t to
f
orc
e
fieldparameters
commit
|
commitdiff
|
tree
2018-10-15
Magnu
s
Lu
n
dbo
r
g
E
n
able out
p
ut of
a
ve
r
age pull force and
p
o
s
iti
o
n
s
.
commit
|
commitdiff
|
tree
2018-10-03
Magnus Lundb
o
r
g
All
o
w using COM of
p
rev
i
o
u
s
s
t
ep
as PBC refe
r
ence
commit
|
commitdiff
|
tree
2018-09-26
Magn
u
s Lundbo
r
g
Added pullC
h
eckPbcWithinGroup() to check one
g
roup
commit
|
commitdiff
|
tree
2018-09-25
Mag
n
us Lundb
o
r
g
Add margin as input to pullGroupObey
s
PbcRestr
i
ctions
commit
|
commitdiff
|
tree
2018-09-21
Magnus
L
undborg
F
ixes a b
u
g in pull gr
o
u
p
s
ize calculation
commit
|
commitdiff
|
tree
2018-09-07
Magnus Lundborg
C
heck q perturbation
w
hen PME
o
n GPU is
test
e
d
commit
|
commitdiff
|
tree
2018-06-04
Magnus Lund
b
or
g
Write lambdas a
n
d box
t
o TNG at correct intervals
commit
|
commitdiff
|
tree
2018-03-29
M
a
gn
u
s Lundborg
Im
p
roved che
c
k of i
f
only for
c
es
a
r
e
computed in d
o
_pair
s
()
commit
|
commitdiff
|
tree
2017-12-05
Magnus Lundborg
S
IMD accelerated U
r
ey-Bradley
commit
|
commitdiff
|
tree
2017-11-18
M
a
gnus Lun
d
borg
Adde
d
Mag
n
us
Lun
d
borg a
s
contributor
i
n
t
h
e
m
an
u
al
.
Added
Magnus Lundborg
as contributor in the manual.
commit
|
commitdiff
|
tree
2017-11-08
Magnus Lundborg
Up
d
ate
t
o TNG v
1
.
8
.
1
commit
|
commitdiff
|
tree
2017-10-13
Magnus Lun
d
borg
Do
n
ot include headers related to Obse
r
vablesHistory
commit
|
commitdiff
|
tree
2017-10-03
Magnus Lundborg
W
rite a
t
om masses and partial
c
h
arges
t
o
TNG
commit
|
commitdiff
|
tree
2017-06-11
Mag
n
u
s Lundbor
g
Upd
a
t
ed TNG to
v
ersion
1
.
8
commit
|
commitdiff
|
tree
2015-12-05
Magnus Lundborg
Writ
e
forces and velocities to compres
s
ed TNG
.
commit
|
commitdiff
|
tree
2015-11-30
Magnus Lundb
o
rg
Fixed
t
ypos in ou
t
put
.
commit
|
commitdiff
|
tree
2015-11-25
Mag
n
us Lundborg
Use local vari
a
bles instead of those in *ir
.
commit
|
commitdiff
|
tree
2015-06-24
Magnus
Lundbo
r
g
U
p
dat
e
header when
appending to TNG file
.
commit
|
commitdiff
|
tree
2015-06-12
Magnus Lundbor
g
TNG
v
e
rsion
1
.
7
.
6
commit
|
commitdiff
|
tree
2015-05-16
Magnu
s
Lundborg
TN
G
version 1
.
7
.
5
commit
|
commitdiff
|
tree
2015-04-21
Magnus Lundborg
TNG ve
r
sion
1
.
7
.
3
commit
|
commitdiff
|
tree
2014-11-24
Mag
n
u
s Lundbo
r
g
When
writing TNG t
h
e input m
u
st contain molecule data
.
commit
|
commitdiff
|
tree
2014-09-02
Magn
u
s Lundborg
TNG Fi
x
f
o
r
GMX
_
DOUBLE
b
uilds and
w
he
r
e
ZLIB is not
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lundbor
g
Fix
d
a
t
a
bloc
k
l
ength
w
h
en uncompressing TNG
d
ata
.
commit
|
commitdiff
|
tree
2014-09-01
M
agnus Lundborg
TNG:
H
andle large files on 32 bit systems
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundborg
When writing T
N
G in
c
lude file closing in wallcy
c
le
.
commit
|
commitdiff
|
tree
2014-08-21
Magnus Lund
b
o
r
g
Fixed TNG memory al
i
gnme
n
t problem and reset poin
t
ers
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lundbor
g
Fix bu
g
cau
s
ing
reading ne
x
t frame not
to s
t
op
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lu
n
dbo
r
g
F
i
x tng_nu
m
_fr
a
me_sets_get() w
i
th no frame
sets
.
commit
|
commitdiff
|
tree
2014-06-28
Mag
n
us Lu
n
dborg
Update TNG bu
i
ld
system
commit
|
commitdiff
|
tree
2014-06-24
Magnus
L
undborg
Improved check
t
o decide if
t
o add chain/residue
.
commit
|
commitdiff
|
tree
2014-06-19
Magnus Lundbor
g
Bump
e
d the TNG library to the lat
e
s
t version
.
commit
|
commitdiff
|
tree
2014-05-31
Ma
g
nus Lundbor
g
Fix bug w
r
iting TNG output from dump
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus Lundborg
Bu
g
fix
in t
h
e
T
NG
l
ibra
r
y to
improv
e
reading
.
commit
|
commitdiff
|
tree
2014-04-24
Magn
u
s Lundborg
More e
f
ficient TNG selecti
o
n group creation
commit
|
commitdiff
|
tree
2014-04-16
Ma
g
n
us Lund
b
org
F
i
xed bug inverting
c
ompressio
n
precision
.
commit
|
commitdiff
|
tree
2014-03-01
Magnus
L
und
b
org
Bu
m
ped TNG to la
t
est version
.
commit
|
commitdiff
|
tree
2014-02-13
M
a
gnus Lundborg
One more bump
of the TNG v
e
rsion
.
commit
|
commitdiff
|
tree
2014-02-13
Magn
u
s Lundbor
g
Removed option to
use OpenMP with
t
he TNG
li
b
rary
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus Lu
n
db
o
rg
Enab
l
e TNG
b
uild
s
o
n Wind
o
ws b
y
defau
l
t
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus Lundborg
Bu
m
ped TNG to
l
atest vers
i
on
.
commit
|
commitdiff
|
tree
2014-02-11
Magnus Lundborg
Added in
f
o
rmation about
how to cite the TNG
p
aper
.
commit
|
commitdiff
|
tree
2014-01-20
Magn
u
s Lundb
o
rg
Add TNG writing
and re
a
ding support
commit
|
commitdiff
|
tree
2013-10-29
M
a
g
nus Lundborg
Fi
x
e
d
memory leak in gmxdump
.
commit
|
commitdiff
|
tree
2013-09-02
Magnus L
u
ndborg
Set uppe
r
c
ase of F
F
TW
variable
a
t
the right place
.
commit
|
commitdiff
|
tree
2013-04-29
Magnus Lundb
o
rg
Fixes "Fun
c
tion t
y
pe U-B not impleme
n
ted in
i
p_pert
.
"
commit
|
commitdiff
|
tree