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
Merge branch release-5-1 into release-2016
2016-08-24
B
e
rk Hess
M
e
rge branch releas
e
-5-1 into relea
s
e-2016
commit
|
commitdiff
|
tree
2016-08-23
Berk Hess
Remove va
r
iable precision gro writing
commit
|
commitdiff
|
tree
2016-08-17
Berk
Hess
Fixed openin
g
of wall
t
able files
commit
|
commitdiff
|
tree
2016-08-10
Be
r
k
H
ess
Fix deadloc
k
with thr
e
ad-M
P
I
commit
|
commitdiff
|
tree
2016-08-09
Berk Hess
F
ix twin-cutoff fo
r
G
P
U LJ pot-switch
commit
|
commitdiff
|
tree
2016-07-05
Berk Hess
A
dd check
s
for
too muc
h
m
e
mory
in g_nmeig
commit
|
commitdiff
|
tree
2016-06-14
B
e
rk Hess
F
ix OpenCL error w
i
th empty domains
commit
|
commitdiff
|
tree
2016-06-14
Szilárd Páll
Fi
x
CUDA build with multiple compilation
uni
t
s
commit
|
commitdiff
|
tree
2016-05-09
Erik
Lindah
l
Improved descri
p
ti
o
n
for GPU/CP
U
t
i
me
ratio
commit
|
commitdiff
|
tree
2016-04-20
Berk Hes
s
Fix
p
ul
l
legend with external p
o
ten
t
ial
commit
|
commitdiff
|
tree
2016-04-14
B
e
r
k H
e
ss
Add QMM
M
checks
commit
|
commitdiff
|
tree
2016-03-31
Berk
H
e
ss
Fix incl
u
des in
readpul
l
.
cpp
commit
|
commitdiff
|
tree
2016-03-22
B
e
rk
Hess
Make
g
m
x
vanhove
w
ork w
i
tho
u
t
P
BC
commit
|
commitdiff
|
tree
2016-03-21
B
erk Hess
Moved pull initialization back to mdr
u
nner
commit
|
commitdiff
|
tree
2016-03-19
Mark Abraha
m
Fi
x
warning
from GCC
6
commit
|
commitdiff
|
tree
2016-03-09
B
erk Hess
Fix
E
w
ald 3DC dipole wi
t
h Ver
l
et scheme
commit
|
commitdiff
|
tree
2016-02-19
Mark Abraham
Merge branch rele
a
se-5-1
commit
|
commitdiff
|
tree
2016-02-17
Berk H
e
ss
Renamed nbnxn stati
c
const ints
commit
|
commitdiff
|
tree
2016-02-05
Berk Hess
Fi
x
incorrect
c
map
parsing
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Added documenta
t
ion for pme g
r
id index
i
ng
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Fix TPI ignoring PME mesh c
o
ntributions
.
commit
|
commitdiff
|
tree
2016-01-29
Ber
k
Hes
s
U
p
d
a
te -ntomp_pme -npme check
commit
|
commitdiff
|
tree
2016-01-20
Ansgar Es
z
termann
Add missing initi
a
lization
i
n
n
bnx
n
_
p
a
i
rlist_t
commit
|
commitdiff
|
tree
2015-12-20
Berk
H
ess
Merge
r
ele
a
se-5
-
1
in
t
o master
commit
|
commitdiff
|
tree
2015-12-19
Ber
k
Hess
B
ring
per
f
orma
n
c
e
est
i
mation up
t
o
d
ate
commit
|
commitdiff
|
tree
2015-12-11
Be
r
k
Hess
Fix bug
w
i
t
h
p
ull
group wei
g
hts
commit
|
commitdiff
|
tree
2015-12-02
Ber
k
H
e
s
s
In
c
re
a
s
e
pdb chain ids to 62 in
output
commit
|
commitdiff
|
tree
2015-12-01
Berk Hess
Pull group count
for coords s
t
ored
in tpr
commit
|
commitdiff
|
tree
2015-11-25
Mark Abraham
Fix logic o
f
d
d
_p
r
int_missing_interact
i
on
s
exit
commit
|
commitdiff
|
tree
2015-11-19
B
e
rk Hess
R
e
moved mdru
n
fa
t
al_error with P3M-AD
commit
|
commitdiff
|
tree
2015-11-18
Be
r
k Hess
Removed Reacti
o
n-Fie
l
d
-nec
commit
|
commitdiff
|
tree
2015-11-11
B
e
rk He
s
s
Fixed (harmless) fp excepti
o
n i
n
wall
c
ycle_sum
commit
|
commitdiff
|
tree
2015-11-09
Berk H
e
ss
C
orrect LI
N
CS dHdl
c
ontribu
t
ion
commit
|
commitdiff
|
tree
2015-11-05
Vedran Mi
l
etić
Upda
t
e
e
xplanati
o
n of r
e
pl
i
ca exch
a
nge
output
commit
|
commitdiff
|
tree
2015-11-03
Mark A
b
raha
m
Merge
b
ranch relea
s
e
-
5-1
commit
|
commitdiff
|
tree
2015-09-16
Be
r
k Hess
Split
n
b
n
x
n_g
r
id
.
c off from nbnx
n
_
s
e
a
rch
.
c
commit
|
commitdiff
|
tree
2015-09-15
Be
r
k Hess
D
e
tect i
n
correct cycle co
u
nting
commit
|
commitdiff
|
tree
2015-08-25
Berk Hess
Simplify changing the t
p
x_ve
r
sion
commit
|
commitdiff
|
tree
2015-08-12
B
e
r
k H
e
ss
Added const quali
f
iers to
c
o
r
e
MD routines
commit
|
commitdiff
|
tree
2015-06-30
Berk
H
ess
Fix in
c
on
s
istent OpenMP automation
commit
|
commitdiff
|
tree
2015-06-26
A
l
exey Shvetsov
Fix recent compila
t
ion issue in pullcode
commit
|
commitdiff
|
tree
2015-06-22
Berk Hess
Fix
g_energy avera
g
e/RMSD bug
commit
|
commitdiff
|
tree
2015-05-23
Berk He
s
s
R
emoved
s
tatic from variables in gmx_lapack
commit
|
commitdiff
|
tree
2015-05-13
Berk Hess
Fixed CUDA
e
rror wit
h
empty
domains
commit
|
commitdiff
|
tree
2015-05-11
Berk Hess
C
h
anged FFTW warning f
r
om AV
X
to no SSE
commit
|
commitdiff
|
tree
2015-05-07
B
e
rk Hess
Removed n
o
n
-ff a
t
omtyp
e
s
from
oplsaa and char
m
m
27
commit
|
commitdiff
|
tree
2015-05-04
B
e
r
k
Hess
Fixed G
P
U non-l
o
cal F copy local c
o
nditional
commit
|
commitdiff
|
tree
2015-04-28
Berk Hess
R
e
-enable
d
FMA for AVX
-
128-FMA
commit
|
commitdiff
|
tree
2015-04-22
Berk H
e
s
s
Merge branch 'release-
5
-0'
commit
|
commitdiff
|
tree
2015-04-17
Berk
Hess
Corre
c
t -
n
t
mpi au
t
o for
i
ntel nehal
e
m
and o
l
der
commit
|
commitdiff
|
tree
2015-03-05
Berk H
e
ss
Ma
d
e DD e
x
clu
s
ion processing more efficient
commit
|
commitdiff
|
tree
2015-02-12
Ber
k
He
s
s
Re-fixed PME b
u
g
with
h
igh OpenMP
thread coun
t
commit
|
commitdiff
|
tree
2015-01-21
Berk Hess
Corrected RDTSC
P
wa
r
ning text
commit
|
commitdiff
|
tree
2014-12-11
Ber
k
H
ess
A
dd
e
d
g
r
o
mpp error for pu
l
ling to negative distance
commit
|
commitdiff
|
tree
2014-12-09
Berk He
s
s
F
i
x
r
e
c
ent bu
g
wit
h
t
rilinic
1D DD
commit
|
commitdiff
|
tree
2014-11-24
David van d
e
r Spoel
Added
w
arnings
f
or ewald-geometry and surface-epsilon
commit
|
commitdiff
|
tree
2014-10-07
B
erk Hess
F
ixes issu
e
wit
h
vsiten and Verlet buffers
commit
|
commitdiff
|
tree
2014-09-09
Berk Hess
Fixe
d
DD state collection iss
u
e
commit
|
commitdiff
|
tree
2014-09-08
B
e
rk Hess
Check for impli
c
it solven
t
+ Verlet sche
m
e
commit
|
commitdiff
|
tree
2014-08-25
Berk
Hess
Fixed bugs in
v
s
i
t
eN wit
h
OpenMP
commit
|
commitdiff
|
tree
2014-08-02
Berk Hes
s
Fixed PME b
u
g with high O
p
enMP
t
h
read count
commit
|
commitdiff
|
tree
2014-07-31
B
e
rk
H
ess
Avoid di
v
ision by 0 in
n
b
nxn_search
commit
|
commitdiff
|
tree
2014-07-28
Christian Wennb
e
rg
Fi
x
overflow in LJ-PME nbnxn kernels
commit
|
commitdiff
|
tree
2014-06-20
Berk Hess
Fix
e
d shells
wit
h
part
i
cle de
c
om
p
osition
commit
|
commitdiff
|
tree
2014-06-10
B
erk Hess
Re
p
laced gmx_ho
s
tname_num by g
m
x
_
p
hy
s
icaln
o
de_
i
d_
h
ash
commit
|
commitdiff
|
tree
2014-06-02
Berk Hess
Fixed g_e
n
ergy Einste
i
n visco
s
ity
commit
|
commitdiff
|
tree
2014-03-24
B
e
rk Hess
Adds cut-off
c
h
ecks for
t
riclinic domain
dec
o
m
p
o
s
it
i
o
n
commit
|
commitdiff
|
tree
2013-12-03
Berk Hess
R
emov
e
d restrictio
n
of one refer
e
nc
e
pull group
commit
|
commitdiff
|
tree
2013-11-15
Berk Hess
corrected poten
t
ial nbnxn SIMD memory issue
commit
|
commitdiff
|
tree
2013-11-08
B
e
rk Hess
fix nbnxn ato
m
sorting with dista
n
t
bonded
s
commit
|
commitdiff
|
tree
2013-11-06
S
zilard
Pal
l
enable G
P
U
shar
i
n
g
among tMPI ran
k
s
commit
|
commitdiff
|
tree
2013-10-31
B
erk Hess
reorgan
i
zed GPU
d
e
t
ecti
o
n and
selection
commit
|
commitdiff
|
tree
2013-10-22
Berk Hess
fixed recent bug wit
h
CUDA textu
r
e object
s
commit
|
commitdiff
|
tree
2013-10-22
Berk
Hess
fi
x
ed
O
penMP thread
s
being pinned to the
same cores
commit
|
commitdiff
|
tree
2013-10-10
B
e
rk Hess
fixed nbnxn
4
x8
p
air se
a
rch without
A
V
X
commit
|
commitdiff
|
tree
2013-06-03
Berk Hess
fixed
d
eadlock with replica e
x
change and -maxh
commit
|
commitdiff
|
tree
2013-05-08
Berk Hess
fixed
i
ncorrect scaling of cos-accelerat
i
on vis
c
osity
commit
|
commitdiff
|
tree
2013-04-26
Berk Hess
P
M
E load b
a
lancing now check
s
for P
M
E grid restri
c
tions
commit
|
commitdiff
|
tree
2013-04-18
Berk
H
e
ss
changed mdrun -ns
t
eps to gm
x
_
large_i
n
t_t
commit
|
commitdiff
|
tree
2013-04-12
Berk Hess
improved
load balancing with Verle
t
c
u
t-of
f
scheme
commit
|
commitdiff
|
tree
2013-03-27
Berk Hess
re
m
oved x86 spec
i
fics from nbn
x
n SIMD kernels
commit
|
commitdiff
|
tree
2013-03-27
Be
r
k
Hess
corrected
l
og f
i
le w
a
ll tim
e
breakdown
commit
|
commitdiff
|
tree
2013-03-21
Ber
k
Hess
m
a
d
e
P
M
E w
o
rk with
a
mix
o
f 1 and more threa
d
s
commit
|
commitdiff
|
tree
2013-03-14
Berk H
e
ss
corrected gr
o
mpp rvdw charge-group radi
i
chec
k
commit
|
commitdiff
|
tree
2013-02-26
Berk He
s
s
f
i
xed
PME time prin
t
with -ntomp_pme
!
= -
n
tomp
commit
|
commitdiff
|
tree
2013-02-20
B
e
rk Hess
added mdru
n
check for Verlet+
p
erturbed atoms
commit
|
commitdiff
|
tree
2013-02-06
Berk Hess
fixe
d
bug
w
i
th sd integrator and
O
penMP thr
e
ading
commit
|
commitdiff
|
tree
2013-02-05
Berk Hess
imp
r
oved l
o
ad
b
alancing on the GPU
commit
|
commitdiff
|
tree
2013-02-04
Berk He
s
s
fixed s
e
g
v
in init_for
c
erec
w
ith fr->hwinfo=NULL
commit
|
commitdiff
|
tree
2013-01-17
Berk Hess
improve
d
CUDA
kerne
l
performance by
p
re-loading cj
commit
|
commitdiff
|
tree
2013-01-16
Cars
t
e
n
K
utzner
M
a
de
g
_tun
e
_pme wo
r
k correctly again with
t
hread-MPI
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Berk Hess
made SHA
K
E work again
w
ith part
i
cl
e
decompostion
commit
|
commitdiff
|
tree
2013-01-10
Berk
H
ess
fixed bu
g
with Verlet + DD
+
bon
d
ed atom c
o
mmunic
a
tion
commit
|
commitdiff
|
tree
2013-01-10
E
r
ik Lindahl
Reve
r
t
d
efault rlist/r
v
dw/rc
o
ulo
m
b t
o
valid values
.
.
.
commit
|
commitdiff
|
tree
2013-01-02
Berk H
e
ss
minor speed-
u
p an
d
c
o
de c
l
ean-up in nbnx
n
kernels
commit
|
commitdiff
|
tree
2012-12-20
Berk
Hes
s
fixed r
e
c
ent
b
ugs in LINCS
for d
e
rivativ
e
s
commit
|
commitdiff
|
tree
2012-12-18
Berk Hess
renamed
g
m
x_x
8
6_simd_macros
.
h to gm
x
_simd_macros
.
h
commit
|
commitdiff
|
tree
2012-12-18
Berk Hess
i
mplemented nbnxn AVX
-
256 2x(N+N) k
e
rnels
commit
|
commitdiff
|
tree
2012-12-11
Be
r
k He
s
s
r
e
duced PLINC
S
communication with H-bond constraints
commit
|
commitdiff
|
tree
2012-12-07
Berk
H
ess
f
i
x
ed
G
P
U pair-search w
i
th
G
MX_C
P
U_
A
C
CELERATION=N
o
n
e
commit
|
commitdiff
|
tree
next