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
Moved pull initialization back to mdrunner
2016-03-21
Berk Hess
Moved pull
i
nitia
l
i
z
ation back
t
o mdrunner
commit
|
commitdiff
|
tree
2016-03-19
Mark Abraham
Fix wa
r
ning
fro
m
G
CC 6
commit
|
commitdiff
|
tree
2016-02-19
M
a
rk Abraham
Merge bra
n
ch release-5-
1
commit
|
commitdiff
|
tree
2016-02-17
B
erk Hess
Renamed nbnxn
static const ints
commit
|
commitdiff
|
tree
2016-02-05
B
e
rk Hess
F
ix incorrect cm
a
p parsing
commit
|
commitdiff
|
tree
2016-01-29
B
erk Hess
Added doc
u
me
n
tati
o
n for pme grid i
n
d
e
xing
commit
|
commitdiff
|
tree
2016-01-29
B
erk Hess
Fix TPI ignoring PME
m
esh con
t
ribution
s
.
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Update -ntomp_pme -n
p
me
check
commit
|
commitdiff
|
tree
2016-01-20
Ansgar Es
z
t
ermann
Add m
i
ssing initialization
i
n
nbnxn_p
a
irl
i
st_t
commit
|
commitdiff
|
tree
2015-12-20
B
e
rk
H
ess
M
erge re
l
ease-5-1 in
t
o m
a
ster
commit
|
commitdiff
|
tree
2015-12-19
B
e
rk Hess
B
rin
g
perfo
r
mance
e
s
timation
up
to d
a
te
commit
|
commitdiff
|
tree
2015-12-11
Berk Hess
Fix bug with pul
l
group weig
h
ts
commit
|
commitdiff
|
tree
2015-12-02
B
erk Hess
I
ncr
e
ase pdb
chain ids to 62 in ou
t
put
commit
|
commitdiff
|
tree
2015-12-01
B
e
rk
Hess
Pull group cou
n
t for
coor
d
s stored in tpr
commit
|
commitdiff
|
tree
2015-11-25
Mark
Abraham
Fix logic of dd_p
r
int_missing_interactio
n
s exit
commit
|
commitdiff
|
tree
2015-11-19
B
e
rk H
e
ss
Remo
v
ed m
d
r
u
n
f
atal_error with P3M-A
D
commit
|
commitdiff
|
tree
2015-11-18
Be
r
k Hess
Removed Reaction-Fie
l
d
-nec
commit
|
commitdiff
|
tree
2015-11-11
Berk H
e
s
s
Fixed (harmless) fp e
x
ce
p
tion in wallcycle_sum
commit
|
commitdiff
|
tree
2015-11-09
Be
r
k Hess
C
o
rrect L
I
NCS dHdl con
t
ribution
commit
|
commitdiff
|
tree
2015-11-05
Vedran M
i
letić
Update expla
n
ation of r
e
p
lica exchange out
p
u
t
commit
|
commitdiff
|
tree
2015-11-03
Mark
A
braham
M
e
rge branch release-5-1
commit
|
commitdiff
|
tree
2015-09-16
Be
r
k
H
ess
Spli
t
nbnxn_gri
d
.
c of
f
from
nbn
x
n_search
.
c
commit
|
commitdiff
|
tree
2015-09-15
B
e
rk
H
ess
Detect
i
ncorrect c
y
cle counting
commit
|
commitdiff
|
tree
2015-08-25
Berk
H
ess
Simplify ch
a
nging
the tpx_version
commit
|
commitdiff
|
tree
2015-08-12
Berk Hes
s
Adde
d
const qualifiers to core MD
routines
commit
|
commitdiff
|
tree
2015-06-30
Berk Hess
Fix inco
n
sistent Op
e
nMP automation
commit
|
commitdiff
|
tree
2015-06-26
Alexey
Shv
e
tsov
Fix
recent com
p
ilation
i
ssue in
pullcode
commit
|
commitdiff
|
tree
2015-06-22
Berk
Hess
Fix g
_
energy av
e
rage
/
RMSD
b
ug
commit
|
commitdiff
|
tree
2015-05-23
Be
r
k H
e
ss
Remo
v
ed static from
v
ariables in gmx
_
lapack
commit
|
commitdiff
|
tree
2015-05-13
Berk Hess
Fixed CUDA
e
r
ror with empty
d
omains
commit
|
commitdiff
|
tree
2015-05-11
Berk Hess
C
h
a
nged FFTW warn
i
ng from AVX to no SSE
commit
|
commitdiff
|
tree
2015-05-07
Berk Hess
Removed non-ff a
t
omtypes fr
o
m
o
plsaa and charmm27
commit
|
commitdiff
|
tree
2015-05-04
Berk Hess
Fixed G
P
U non-
l
ocal F copy
l
ocal cond
i
tional
commit
|
commitdiff
|
tree
2015-04-28
Berk H
e
ss
R
e-enabled
F
MA
f
or AVX-12
8
-FM
A
commit
|
commitdiff
|
tree
2015-04-22
B
erk
Hess
Merge branch 'release-5-0'
commit
|
commitdiff
|
tree
2015-04-17
Berk Hess
Correct -ntmpi auto for intel nehalem and older
commit
|
commitdiff
|
tree
2015-03-05
B
e
rk Hess
Made
D
D exc
l
usion proce
s
sing
m
o
re efficient
commit
|
commitdiff
|
tree
2015-02-12
Berk Hess
R
e-
f
ixe
d
PME bug with high OpenMP thread c
o
un
t
commit
|
commitdiff
|
tree
2015-01-21
Berk H
e
ss
Corrected RDTSCP warni
n
g text
commit
|
commitdiff
|
tree
2014-12-11
Berk
Hess
A
dded gr
o
m
p
p
error f
o
r pulling to
n
egativ
e
distance
commit
|
commitdiff
|
tree
2014-12-09
Berk He
s
s
Fix recent bug with trilini
c
1D D
D
commit
|
commitdiff
|
tree
2014-11-24
D
a
vid van der
Spoe
l
A
dded warnings for ewal
d
-
geometr
y
an
d
surf
a
ce-epsilon
commit
|
commitdiff
|
tree
2014-10-07
B
e
r
k
Hess
Fixes issue wi
t
h vsiten and Ve
r
l
e
t buffers
commit
|
commitdiff
|
tree
2014-09-09
Berk Hess
F
i
xed DD state col
l
ection
i
ssue
commit
|
commitdiff
|
tree
2014-09-08
Ber
k
Hess
Check f
o
r implicit solve
n
t + Verlet scheme
commit
|
commitdiff
|
tree
2014-08-25
Berk Hess
Fixed bugs in
v
sit
e
N with Op
e
nMP
commit
|
commitdiff
|
tree
2014-08-02
Be
r
k Hess
Fixe
d
PME bug with high Ope
n
MP thread co
u
nt
commit
|
commitdiff
|
tree
2014-07-31
Be
r
k
Hes
s
A
v
o
id
division
by 0 in
nbnxn_sear
c
h
commit
|
commitdiff
|
tree
2014-07-28
Chr
i
stia
n
W
e
nnbe
r
g
Fix overflow in LJ-PM
E
nbnxn kernels
commit
|
commitdiff
|
tree
2014-06-20
Berk Hess
Fi
x
ed shells with particle dec
o
mposition
commit
|
commitdiff
|
tree
2014-06-10
Berk Hess
Repl
a
ced gmx
_
h
ost
n
ame_num by gmx_p
h
ysicalnode_id
_
hash
commit
|
commitdiff
|
tree
2014-06-02
Berk Hess
Fix
e
d g_energ
y
Einstein viscosity
commit
|
commitdiff
|
tree
2014-03-24
Be
r
k Hess
Adds cut-o
f
f checks fo
r
triclinic
dom
a
in
d
e
c
omposi
t
ion
commit
|
commitdiff
|
tree
2013-12-03
Berk Hess
R
e
moved re
s
trictio
n
o
f one
r
e
f
erence pull group
commit
|
commitdiff
|
tree
2013-11-15
Berk Hes
s
co
r
rected potential
nbnxn SIMD m
e
mory
iss
u
e
commit
|
commitdiff
|
tree
2013-11-08
Ber
k
H
e
s
s
fi
x
nbnxn atom sort
i
n
g
wi
t
h distant bondeds
commit
|
commitdiff
|
tree
2013-11-06
Szilard Pall
ena
b
le GPU sharing amon
g
tMPI ranks
commit
|
commitdiff
|
tree
2013-10-31
B
e
rk Hess
r
e
org
a
ni
z
ed GPU detectio
n
and selection
commit
|
commitdiff
|
tree
2013-10-22
Berk Hess
fixe
d
r
e
c
ent
bug with CUDA texture objects
commit
|
commitdiff
|
tree
2013-10-22
Berk Hess
fixed OpenMP
threads bei
n
g
pinned to t
h
e same cores
commit
|
commitdiff
|
tree
2013-10-10
Be
r
k Hess
fixed nbnxn 4x8 pair searc
h
with
o
ut
A
VX
commit
|
commitdiff
|
tree
2013-06-03
Ber
k
Hess
fix
e
d deadlock with repl
i
ca
excha
n
ge
and
-ma
x
h
commit
|
commitdiff
|
tree
2013-05-08
Berk Hess
f
i
xed incorrect sc
a
ling
of cos-accel
e
ration viscosity
commit
|
commitdiff
|
tree
2013-04-26
Berk Hess
PME load balancing now checks for
P
ME grid restrict
i
on
s
commit
|
commitdiff
|
tree
2013-04-18
Be
r
k Hess
changed mdrun -nsteps to
gmx_lar
g
e_in
t
_
t
commit
|
commitdiff
|
tree
2013-04-12
B
erk Hess
improved load balan
c
ing with Verlet cut-off scheme
commit
|
commitdiff
|
tree
2013-03-27
Be
r
k
Hess
removed x86 specifics from nbnxn SIMD kerne
l
s
commit
|
commitdiff
|
tree
2013-03-27
Berk Hes
s
corr
e
cted log file wall
t
im
e
breakdown
commit
|
commitdiff
|
tree
2013-03-21
Berk Hes
s
m
a
de PME
work with a m
i
x
of 1 a
n
d more threads
commit
|
commitdiff
|
tree
2013-03-14
Ber
k
Hess
corr
e
c
t
ed
grompp rvdw c
h
arge-gro
u
p ra
d
ii
c
he
c
k
commit
|
commitdiff
|
tree
2013-02-26
Berk Hess
fixed PME time pri
n
t with -ntomp_p
m
e
!
= -ntomp
commit
|
commitdiff
|
tree
2013-02-20
Berk Hess
add
e
d
m
drun check
for
Verlet+perturbed atoms
commit
|
commitdiff
|
tree
2013-02-06
Berk Hess
fixed
b
u
g with sd integrator and
Open
M
P threading
commit
|
commitdiff
|
tree
2013-02-05
Berk Hess
improved
load bala
n
cing
o
n t
h
e GPU
commit
|
commitdiff
|
tree
2013-02-04
Be
r
k H
e
ss
fixed
s
egv
i
n init_forcer
e
c w
i
th fr->hwinfo=NUL
L
commit
|
commitdiff
|
tree
2013-01-17
Berk Hess
improved CUDA ke
r
ne
l
performance b
y
pre-loading
c
j
commit
|
commitdiff
|
tree
2013-01-16
Carsten K
u
tzner
M
a
de g_tune_pm
e
work corre
c
tly ag
a
in wit
h
thr
e
a
d
-MPI
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
B
erk Hess
made SHAKE work aga
i
n
w
ith par
t
icle decompo
s
tion
commit
|
commitdiff
|
tree
2013-01-10
Berk Hess
fixed bug wit
h
V
e
rlet
+
DD + bo
n
ded at
o
m communicatio
n
commit
|
commitdiff
|
tree
2013-01-10
Erik Linda
h
l
Revert def
a
ul
t
rlist/rvdw/rcoulomb
t
o
valid va
l
u
e
s
.
.
.
commit
|
commitdiff
|
tree
2013-01-02
Berk Hess
mi
n
or spe
e
d-up a
n
d
c
ode clean-up in
n
bnxn k
e
r
n
els
commit
|
commitdiff
|
tree
2012-12-20
B
er
k
H
ess
fixed recent bugs in LINCS for d
e
r
i
va
t
ives
commit
|
commitdiff
|
tree
2012-12-18
Berk Hes
s
renamed
g
mx_x86_
s
imd_macros
.
h
to gmx_simd_macros
.
h
commit
|
commitdiff
|
tree
2012-12-18
Berk H
e
ss
i
mplemen
t
e
d
nbnxn AVX-256 2x(N
+
N) kernels
commit
|
commitdiff
|
tree
2012-12-11
Berk Hess
reduced PL
I
NCS
c
ommunication with H
-
bond constr
a
ints
commit
|
commitdiff
|
tree
2012-12-07
Berk Hess
fixed GPU
p
air
-
search with GMX_CP
U
_ACCELERATI
O
N=None
commit
|
commitdiff
|
tree
2012-12-05
Berk H
e
s
s
fixed incorrect viri
a
l with
v
i
rtual sites an
d
O
p
enMP
commit
|
commitdiff
|
tree
2012-12-05
Be
r
k Hess
fixed segv in Verlet pair-searc
h
wit
h
tri
l
inic DD
commit
|
commitdiff
|
tree
2012-11-30
Berk Hes
s
f
ixe
d
issue w
i
t
h
-multi and GPUs
commit
|
commitdiff
|
tree
2012-11-28
Ber
k
Hess
fixed
t
hread pinnin
g
with
m
drun -
m
ul
t
i
commit
|
commitdiff
|
tree
2012-11-28
Szilard Pall
enable GPU emulation without GPU sup
p
o
r
t
commit
|
commitdiff
|
tree
2012-11-28
Berk Hess
extended
nbnxn x86 SIMD
k
ernel
blendv suppor
t
commit
|
commitdiff
|
tree
2012-11-27
B
e
rk He
s
s
f
i
xed bu
g
in
nbnxn Op
e
nMP non-bonded force re
d
uction
commit
|
commitdiff
|
tree
2012-11-26
Berk Hess
m
ade
n
b
n
x
n analytical
Ewald consiste
n
t
commit
|
commitdiff
|
tree
2012-11-26
B
erk Hess
added nb
n
xn anal
y
tical Ewald co
r
re
c
tion ke
r
nels
commit
|
commitdiff
|
tree
2012-11-15
Berk
Hess
fixed incor
r
ect 1
-
4 ene
r
g
ies with OpenMP +
e
nerg
y
groups
commit
|
commitdiff
|
tree
2012-11-14
Berk
H
ess
fixed
nbnxn x86 SIMD
n
on
-
bond
e
d p
e
r
f
ormance regressi
o
n
commit
|
commitdiff
|
tree
2012-11-12
B
e
rk Hess
nbnxn CPU force buffer reduction now uses SIMD
commit
|
commitdiff
|
tree
2012-11-05
Berk Hess
updated seve
r
al
t
hings related
w
ith OpenMP thread count
commit
|
commitdiff
|
tree
2012-10-26
Berk Hess
fixed i
n
correct PME load balancing limitation
commit
|
commitdiff
|
tree
next