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
fixed segv in Verlet pair-search with trilinic DD
2012-12-05
Berk Hess
f
ixed segv in Verlet pai
r
-sea
r
ch with
trilinic DD
commit
|
commitdiff
|
tree
2012-11-28
Berk Hess
fixed
thread
p
i
n
ning with mdru
n
-m
u
lti
commit
|
commitdiff
|
tree
2012-11-28
B
erk Hes
s
ex
t
ended nbnxn x86 SIMD
k
ern
e
l blendv
support
commit
|
commitdiff
|
tree
2012-11-27
Berk
Hess
fixed b
u
g in nbnxn Ope
n
M
P n
o
n-bonded force reduction
commit
|
commitdiff
|
tree
2012-11-26
Berk Hess
made nbnxn
a
nal
y
t
ic
a
l Ewald
c
onsistent
commit
|
commitdiff
|
tree
2012-11-26
Berk Hess
a
d
d
e
d n
b
nxn a
n
alytical Ewald
correction k
e
rnels
commit
|
commitdiff
|
tree
2012-11-16
Berk Hess
reduced the cos
t
of the nbn
x
n
OpenMP nb
-
force reduction
commit
|
commitdiff
|
tree
2012-11-15
Berk
H
e
s
s
fixe
d
in
c
orrect 1-4 e
n
ergies with O
p
enMP +
e
n
ergy group
s
commit
|
commitdiff
|
tree
2012-11-14
Berk Hes
s
f
ix
e
d nbnxn x86 S
I
MD no
n
-bonded perfor
m
a
n
ce regression
commit
|
commitdiff
|
tree
2012-11-12
Berk
Hess
nbnxn C
P
U
f
orc
e
buffer
reducti
o
n no
w
u
ses SIMD
commit
|
commitdiff
|
tree
2012-11-06
Be
r
k H
e
ss
Merge "Add
option
t
o
ins
t
all li
b
cudart
"
into release-4-6
commit
|
commitdiff
|
tree
2012-11-06
Be
r
k Hess
Merge "d
o
n't execu
t
e
a
ny mpi_info/m
p
i
n
ame in the path
.
.
.
commit
|
commitdiff
|
tree
2012-11-05
Berk Hess
Merge "updat
e
d several things relate
d
w
ith O
p
e
n
MP threa
d
.
.
.
commit
|
commitdiff
|
tree
2012-11-05
Berk Hess
updated
s
evera
l
thin
g
s re
l
ate
d
wit
h
OpenMP thread
c
o
unt
commit
|
commitdiff
|
tree
2012-10-26
Berk
Hess
f
ixed
incorrec
t
P
M
E load balancing
limitat
i
on
commit
|
commitdiff
|
tree
2012-10-26
Berk Hess
set t
h
e de
f
ault for nstdhdl
t
o 100
commit
|
commitdiff
|
tree
2012-10-26
Berk
Hess
f
i
xed
incorrect group energies with nbnxn CPU k
e
rn
e
ls
commit
|
commitdiff
|
tree
2012-10-23
Berk Hess
f
ixed bondfree
.
c thread sa
f
ety wit
h
free energy
commit
|
commitdiff
|
tree
2012-10-23
Berk
Hess
moved par
t
of
nbnxn_s
e
arch
.
c
to nbnxn_atomdata
.
c
commit
|
commitdiff
|
tree
2012-10-23
Berk Hes
s
fixed incorrect
L
J
e
nergy
w
ith GP
U
an
d
PME load balancing
commit
|
commitdiff
|
tree
2012-10-22
Berk Hess
a
d
d
ed OpenMP parallelization for virt
u
al sites
commit
|
commitdiff
|
tree
2012-10-18
Berk Hess
renamed constraint variables rmd
r
to
v
i
r
_r_m_dr
commit
|
commitdiff
|
tree
2012-10-18
Berk Hes
s
added OpenM
P
parallel
i
zatio
n
to LINCS
p
rojection
commit
|
commitdiff
|
tree
2012-10-17
Be
r
k H
e
ss
r
e
named pme_switch
.
.
.
to pme_loadbal
.
.
.
commit
|
commitdiff
|
tree
2012-10-16
Berk Hess
made pair-search wi
t
h GPU 20% faster
commit
|
commitdiff
|
tree
2012-10-12
B
erk Hess
Me
r
g
e
"Fix illegal bar
r
ier
i
n workshari
n
g" i
n
to release-4-6
commit
|
commitdiff
|
tree
2012-10-08
Berk Hess
m
a
de non-bonded po
t
ential shifts mdp options
commit
|
commitdiff
|
tree
2012-10-04
Ber
k
H
ess
fixed backward compatibility of tpr files with dihres
commit
|
commitdiff
|
tree
2012-10-03
B
e
rk
H
ess
im
p
r
oved the energy
c
on
s
e
r
vat
i
on with SETTLE
commit
|
commitdiff
|
tree
2012-09-13
Berk He
s
s
fixed
r
e
cent bug with
g
rompp chec
k
for P
-
R P-coupling
commit
|
commitdiff
|
tree
2012-08-29
Berk
H
ess
bug fix for pme
.
c MP
I
_
COMM_NUL
L
fix dcf8b67e
commit
|
commitdiff
|
tree
2012-08-09
Berk
Hess
fixed trjconv
not writing vel
o
cities wi
t
h cpt input
commit
|
commitdiff
|
tree
2012-08-06
Ber
k
Hess
fixed inco
r
r
e
ct
T
PI results with dynamic box
commit
|
commitdiff
|
tree
2012-07-18
Be
r
k Hess
fixed DD
c
har
g
e group di
s
placeme
n
t error che
c
k
commit
|
commitdiff
|
tree
2012-07-17
Berk H
e
ss
fix a segfault in sse_m
a
sk_init
commit
|
commitdiff
|
tree
2012-07-04
Berk H
e
ss
s
e
t default for rcoulomb, rvdw and rlist to -1
commit
|
commitdiff
|
tree
2012-06-25
Berk Hess
f
i
xed s
e
gv/hang with EM and foreign l
a
mbda
values
commit
|
commitdiff
|
tree
2012-06-25
Ber
k
Hess
a
dde
d
ch
e
ck for log
f
p
!
=
NULL
when di
s
ab
l
ing acceler
a
tion
commit
|
commitdiff
|
tree
2012-05-24
Berk Hess
now mdrun always i
n
itializes MPI
commit
|
commitdiff
|
tree
2012-05-21
Berk H
e
ss
grom
p
p now retains the
o
r
d
e
r of bond
s
converted to
.
.
.
commit
|
commitdiff
|
tree
2012-05-21
Berk Hes
s
r
e-in
t
roduc
e
d fix for
r
eal/double issue in
gm
x
_density
commit
|
commitdiff
|
tree
2012-05-08
Berk Hess
fixed mdru
n
-cp
i
SD an
d
pcoupl initializ
a
tion
commit
|
commitdiff
|
tree
2012-04-28
Berk He
s
s
fixed
PME for
c
es with FE,
fixe
s
#929 introd
u
ced in
.
.
.
commit
|
commitdiff
|
tree
2012-04-27
Berk Hess
f
i
x
e
d
s
e
gv in TPI with PME, f
i
xes #927
commit
|
commitdiff
|
tree
2012-04-27
Berk H
e
ss
changed
P
ME
M
PI_Comm
c
om
p
arisions t
o
MPI_COMM_
N
ULL
.
.
.
commit
|
commitdiff
|
tree
2012-04-27
Berk
H
e
ss
chang
e
d number of iatoms
for F_SETTLE
from 1
t
o
3
commit
|
commitdiff
|
tree
2012-04-26
B
e
rk Hess
ad
d
ed support for g
r
aphs n
o
t start
i
ng at 0
commit
|
commitdiff
|
tree
2012-04-26
Berk Hess
Merge "
M
erge
r
ele
a
s
e-4-5-patches into release-4
-
6"
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
Berk Hess
Merge re
l
ea
s
e-
4
-
5
-patc
h
es into release-4-6
commit
|
commitdiff
|
tree
2012-04-26
Berk Hess
fi
x
ed t
h
e reported tem
p
era
t
ure w
i
t
h
Br
o
wnian
dynamics
commit
|
commitdiff
|
tree
2012-04-26
Berk
H
ess
fixed disp
e
r
sion co
r
r
e
ction
with
para
l
lel EM
commit
|
commitdiff
|
tree
2012-04-25
Berk He
s
s
replaced PPP
M
by P3M-AD: a fe
w
lines in pme
.
c
commit
|
commitdiff
|
tree
2012-04-25
B
erk Hess
fixed initial COM
m
ot
i
on removal with multiple g
r
oups
commit
|
commitdiff
|
tree
2012-04-24
B
er
k
Hess
Mer
g
e "allow -
a
p
pend
t
o
overru
l
e
u
nsupporte
d
file locking
.
.
.
commit
|
commitdiff
|
tree
2012-04-18
Berk Hess
f
ixed segfault in graph code wi
t
h coord
i
nat
e
s
u
b
sets
commit
|
commitdiff
|
tree
2012-04-18
Berk Hess
allow -append to overrul
e
unsupported file lock
i
ng
commit
|
commitdiff
|
tree
2012-04-17
Berk Hess
ch
a
nge
d
mdrun f
i
le locking no
t
supported err
o
r t
o
a
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
Berk
H
ess
c
hanged default
f
or n
s
txout
,
nstvout and nstl
o
g
commit
|
commitdiff
|
tree
2012-04-16
Berk
He
s
s
checkpoi
n
t files now conta
i
n a double precision flag
commit
|
commitdiff
|
tree
2012-03-27
Berk Hess
added cor
r
ec
t
i
o
n for PM
E
virial
with non-
l
in
e
ar virtual
.
.
.
commit
|
commitdiff
|
tree
2012-03-23
Berk He
s
s
fix
e
d
g_bar xvg rea
d
ing iss
u
e
commit
|
commitdiff
|
tree
2012-03-17
B
e
rk
Hess
fixed incr
e
as
i
ng mem
o
ry usa
g
e
wit
h
SHA
K
E and DD
commit
|
commitdiff
|
tree
2012-03-16
B
erk Hes
s
fixed incorrect tabl
e
allo
c
ation
commit
|
commitdiff
|
tree
2012-03-13
B
erk Hes
s
m
d
r
u
n -npme w
i
t
h
out PME or
with
P
D no
w
gen
e
r
ate
s
a
.
.
.
commit
|
commitdiff
|
tree
2012-03-05
Ber
k
Hess
fixed g_anaei
g
incorrec
t
multiple e
x
t
r
emes,
f
ixes
#
870
commit
|
commitdiff
|
tree
2012-03-05
Berk H
e
ss
added check for mass-
w
eighting with g_anae
i
g -ent
r
opy
.
.
.
commit
|
commitdiff
|
tree
2012-03-05
Berk H
e
ss
re
m
ove
d
ini
t
ial temperature with
O
penMM, fixes #7
5
7
commit
|
commitdiff
|
tree
2012-02-28
Berk H
e
s
s
fixed
array index out
of
bounds in
EM force trr storage
commit
|
commitdiff
|
tree
2012-02-26
Berk Hess
use se
p
ara
t
e PME nodes wi
t
h #nodes>18
commit
|
commitdiff
|
tree
2012-02-23
Berk Hess
adde
d
tpx file tag string
commit
|
commitdiff
|
tree
2012-02-20
Berk
H
ess
ch
a
nged de
f
ault epsilon-rf value to
0
commit
|
commitdiff
|
tree
2012-02-19
Berk Hess
Merge
"Genera
t
e
w
arnings for
QMM
M
usage" i
n
to release-4-6
commit
|
commitdiff
|
tree
2012-02-10
Ber
k
Hess
fixed gmxch
e
ck segv with
tp
r
fi
l
es without AdRes
S
commit
|
commitdiff
|
tree
2012-02-06
Berk Hess
F
i
xe
d
bug w
i
th COM
m
otion removal
o
n part of the system
commit
|
commitdiff
|
tree
2012-02-02
Berk
H
e
s
s
Improved
t
he accuracy
of the
s
d1
i
nt
e
grator
commit
|
commitdiff
|
tree
2012-01-25
B
erk Hess
M
erge "
A
dded t
w
o
n
ew
b
onded
f
unctions
.
"
into release-4
-
6
commit
|
commitdiff
|
tree
2011-11-27
Berk Hess
fixed pu
l
l c
o
nstraint period
i
city consistency
check
.
.
.
commit
|
commitdiff
|
tree
2011-11-15
Berk Hess
fixed dd
l
o
a
d print frequency wi
t
h
nsteps=-1,
f
i
xes
.
.
.
commit
|
commitdiff
|
tree
2011-10-13
Berk He
s
s
fixed pull constraining doing no
t
hing,
f
ixes #825
commit
|
commitdiff
|
tree
2011-10-06
Berk Hess
fix
e
d segv in parallel repl
i
ca exchange
commit
|
commitdiff
|
tree
2011-09-19
B
e
rk Hes
s
ad
d
e
d
grompp ch
e
c
k fo
r
posres
+
pcoupl+ref
c
oord_sca
l
ing=no
commit
|
commitdiff
|
tree
2011-09-15
B
e
rk Hess
mdrun -multi -cpi now checks if
s
imulation
s
p
a
rts are
.
.
.
commit
|
commitdiff
|
tree
2011-09-15
Berk H
e
s
s
Merge "
I
ntroduced different options for pdb2g
m
x
termini
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Berk Hess
Merge "Fix pdb2gm
x
-
debug
a
nd
.
hdb files"
i
nto
r
elease
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Ber
k
Hess
Merge
"Fixed ch
a
rge grou
p
s o
f
CHA
R
MM27 DNA
/
RNA
termi
n
al
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Berk Hess
Merge "Add
e
d ACE an
d
CT3 t
o
CHARMM27 aminoacids
.
rtp
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Berk Hess
Me
r
g
e
"Remove se
g
v in xpm2ps
,
fixes #61
1
" in
t
o release
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Berk Hess
fixed
g
ro
m
pp i
s
sue wi
t
h decoupling
a
nd virtual sites
commit
|
commitdiff
|
tree
2011-09-05
B
e
r
k Hess
made alloc
a
tion f
o
r
LIN
C
S with
particle decompos
i
t
ion
.
.
.
commit
|
commitdiff
|
tree
2011-08-29
Ber
k
Hess
fixed
i
n
cor
r
ect p
V
t
e
r
m
i
n
t
he
e
nergy file
commit
|
commitdiff
|
tree
2011-08-22
Berk Hess
fi
x
ed o
p
erati
o
n
on
c
l
o
sed f
i
le str
u
cture in gmx_rmsd
i
st
.
.
.
commit
|
commitdiff
|
tree
2011-08-22
Berk Hes
s
fixed
p
o
ssible infinite loop wh
e
n r
e
a
d
ing atom types
.
.
.
commit
|
commitdiff
|
tree
2011-08-15
Berk
H
es
s
fixed
i
n
c
o
r
rect pointer assignment in g_p
r
o
t
on
a
te
commit
|
commitdiff
|
tree
2011-08-12
Berk He
s
s
imple
m
ented full exclusion supp
o
rt for the c
h
arge-group
.
.
.
commit
|
commitdiff
|
tree
2011-08-11
Berk Hess
Merg
e
"
Mak
e
sure tha
t
f
te
l
l
w
or
k
s correctly for files
.
.
.
commit
|
commitdiff
|
tree
2011-08-10
Berk Hes
s
rem
o
ved npm
e
n
o
des mismatch
w
arning
in
read
_
check
p
oint
.
.
.
commit
|
commitdiff
|
tree
2011-08-10
Berk
H
ess
remove
d
fatal_error for prime number of
n
od
e
s w
h
en
.
.
.
commit
|
commitdiff
|
tree