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
Avoid -Wmissing-prototypes warnings in clang CUDA builds
2016-09-13
Berk Hess
Change
E
D and swapstat
e
to poin
t
er
s
in t_stat
e
commit
|
commitdiff
|
tree
2016-09-12
Berk
Hess
Add const to
t
h
read-MP
I
func
t
ions
commit
|
commitdiff
|
tree
2016-09-10
Berk Hess
Remove continua
t
ion fr
o
m co
n
ver
t
_tpr
commit
|
commitdiff
|
tree
2016-09-06
Ber
k
Hes
s
F
ix b
u
g with c
o
njuga
t
e-g
r
a
die
n
t and OpenMP
commit
|
commitdiff
|
tree
2016-09-06
Berk H
e
ss
Consolidate
M
D algorithm atom setup
commit
|
commitdiff
|
tree
2016-09-05
Berk Hess
Re-enable f
l
exible co
n
str
a
in
t
s wit
h
DD
commit
|
commitdiff
|
tree
2016-09-04
Berk Hess
Merge branch release
-
2016
commit
|
commitdiff
|
tree
2016-09-03
Berk Hess
Clean up PME f
l
ags variable use
commit
|
commitdiff
|
tree
2016-09-02
Berk He
s
s
Merge
branch
release
-
5-1 i
n
to rel
e
ase-2016
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
Fix
Parrinello-Rahman
w
ith ns
t
pcouple>1
commit
|
commitdiff
|
tree
2016-08-30
Berk
H
ess
Make v
i
rial reproduc
i
ble
commit
|
commitdiff
|
tree
2016-08-27
Berk Hess
R
e
duce ro
u
nding errors i
n
SETTLE
commit
|
commitdiff
|
tree
2016-08-24
Berk Hess
Fix Ewald surface+3DC corrections
commit
|
commitdiff
|
tree
2016-08-24
B
e
rk Hess
Me
r
ge b
r
a
n
ch release-5-1 i
n
to release-2016
commit
|
commitdiff
|
tree
2016-08-23
Berk Hess
Remove variab
l
e
p
recision g
r
o
writing
commit
|
commitdiff
|
tree
2016-08-17
B
e
rk Hess
Fixed opening of wall table f
i
les
commit
|
commitdiff
|
tree
2016-08-15
Ber
k
Hes
s
Reduce
FE pair-list memory usa
g
e
commit
|
commitdiff
|
tree
2016-08-10
B
e
rk
Hes
s
F
ix
deadlo
c
k wit
h
thread-MPI
commit
|
commitdiff
|
tree
2016-08-09
Be
r
k Hess
Fi
x
twin-cutoff for GPU LJ
pot-switch
commit
|
commitdiff
|
tree
2016-07-07
Berk Hess
Relax p
u
ll PBC check
commit
|
commitdiff
|
tree
2016-07-05
Berk
H
ess
Add ch
e
cks for too mu
c
h memory in g_nmeig
commit
|
commitdiff
|
tree
2016-07-03
Berk Hes
s
Add grompp ch
e
ck for pull
g
roup
commit
|
commitdiff
|
tree
2016-06-28
B
e
rk Hess
Prope
r
l
y
reset CUDA application clocks
commit
|
commitdiff
|
tree
2016-06-27
B
e
rk Hes
s
Use syscon
f
(_SC_NPROCE
S
SO
R
S
_O
N
LN)
commit
|
commitdiff
|
tree
2016-06-26
Berk Hess
Fi
x
vsite bug
w
ith
MPI+Ope
n
MP
commit
|
commitdiff
|
tree
2016-06-24
Be
r
k Hess
F
i
x
Verlet buffer calcul
a
tion wi
t
h
n
s
t
list=1
commit
|
commitdiff
|
tree
2016-06-23
B
e
rk He
s
s
More accurate GP
U
list splitting
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Updated OpenCLTODOList
.
tx
t
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Add nbnxn
pair-list reb
a
lancing
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Rem
o
ve Open
M
P
o
verhea
d
a
t
h
i
g
h
para
l
leli
z
ation
commit
|
commitdiff
|
tree
2016-06-22
Berk H
e
s
s
Correct GP
U
pair
estimate for list split
t
i
n
g
commit
|
commitdiff
|
tree
2016-06-21
B
e
r
k
Hess
Fix bug with fb
p
osres+MPI+O
p
enMP
commit
|
commitdiff
|
tree
2016-06-20
Ber
k
Hess
I
n
creased tpx_incompatible_version
t
o 30
commit
|
commitdiff
|
tree
2016-06-19
Berk Hess
Remove warning
s
on check
p
oint mismatch
commit
|
commitdiff
|
tree
2016-06-17
Berk
H
ess
R
e
move std::threa
d
::hardware_con
c
urrency(
)
commit
|
commitdiff
|
tree
2016-06-14
Berk Hess
Fix Open
C
L error w
i
t
h empty domains
commit
|
commitdiff
|
tree
2016-06-13
Berk H
e
s
s
Han
d
le constr
a
int erro
r
s with EM
commit
|
commitdiff
|
tree
2016-06-07
Berk H
e
ss
F
ix data
r
ace in h
w
i
nfo with thread-MPI
commit
|
commitdiff
|
tree
2016-06-03
Ber
k
H
ess
H
a
ndle partia
l
ly fr
o
z
en and con
s
trained ato
m
s
commit
|
commitdiff
|
tree
2016-05-31
Ber
k
H
ess
Rep
o
sition
n
b
n
xn filler par
t
icl
e
s
commit
|
commitdiff
|
tree
2016-05-31
Berk
H
ess
Avoid numerical overflow with overlapping
atoms
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Add check for finit
e
e
n
ergies
commit
|
commitdiff
|
tree
2016-05-30
B
erk Hess
Add
grompp c
h
eck for
unboun
d
atoms
commit
|
commitdiff
|
tree
2016-05-23
Berk He
s
s
Fix bug in v-rescale thermostat & replic
a
exchange
commit
|
commitdiff
|
tree
2016-05-10
Be
r
k Hess
Op
t
imiz
e
d the vsite t
h
reading
commit
|
commitdiff
|
tree
2016-05-10
Berk He
s
s
Fix CUDA shmem
b
ug
commit
|
commitdiff
|
tree
2016-05-10
Berk H
e
s
s
Su
p
port
cmap with QMMM
commit
|
commitdiff
|
tree
2016-05-08
B
e
r
k
H
ess
Update mdrun termination i
n
f
o
commit
|
commitdiff
|
tree
2016-05-06
Berk Hess
OpenM
P
paralleliz
a
t
i
on
f
o
r pull
commit
|
commitdiff
|
tree
2016-04-20
Berk
Hess
F
i
x pul
l
legend wit
h
exte
r
nal po
t
ential
commit
|
commitdiff
|
tree
2016-04-19
Berk He
s
s
Allow rcoulo
m
b>rvdw with PME
commit
|
commitdiff
|
tree
2016-04-19
Berk
H
ess
Broadca
s
t
p
ull external potentia
l
p
r
ovider string
commit
|
commitdiff
|
tree
2016-04-19
Berk H
e
ss
Fix gmx hbond group overlap check
commit
|
commitdiff
|
tree
2016-04-14
Ber
k
H
e
ss
Add QMMM checks
commit
|
commitdiff
|
tree
2016-04-03
Berk
He
s
s
Correct nrdf fo
r
1
D
/2D systems
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
Fix includes
in readp
u
ll
.
cpp
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
Add option for exter
n
al pull potential
commit
|
commitdiff
|
tree
2016-03-30
Berk H
e
s
s
C
o
r
re
c
t mdrun tMP
I
(non-)para
l
lel
e
r
ror messag
e
commit
|
commitdiff
|
tree
2016-03-26
Berk Hess
Add rea
l
/S
I
MD template for
L
J-14 pairs
commit
|
commitdiff
|
tree
2016-03-22
Berk Hess
Avoid assertion fai
l
ure
i
n
p
m
e
_
loadbal_
d
o
commit
|
commitdiff
|
tree
2016-03-22
Berk
H
e
s
s
Make g
m
x vanhove w
o
rk without PBC
commit
|
commitdiff
|
tree
2016-03-22
Berk Hess
LJ co
m
bination r
u
le kernel
s
for CUDA
commit
|
commitdiff
|
tree
2016-03-21
Berk Hess
Moved pull initializat
i
on back to
mdrunner
commit
|
commitdiff
|
tree
2016-03-18
Berk Hess
Fix non-no
r
m
alization of FFT autocorr
commit
|
commitdiff
|
tree
2016-03-14
Berk Hess
Remove restric
t
i
o
n on
dihdr
a
ltypes
order
commit
|
commitdiff
|
tree
2016-03-12
Berk Hess
Sp
l
it off Fermi ker
n
el from CUDA
k
e
r
n
e
l
commit
|
commitdiff
|
tree
2016-03-09
B
erk Hess
F
ix Ewald 3DC dipole with Ve
r
l
e
t
sch
e
me
commit
|
commitdiff
|
tree
2016-03-04
Be
r
k Hess
Convert
e
d cset
t
le() to use real/SimdRe
a
l template
commit
|
commitdiff
|
tree
2016-03-03
Berk Hess
Use S
I
MD transpose s
c
att
e
r
in bondeds
commit
|
commitdiff
|
tree
2016-03-03
Berk He
s
s
Use rvec4 for listed force buffer
commit
|
commitdiff
|
tree
2016-02-27
Berk Hess
R
e
m
o
ve epsfac from GPU kernel inner-
l
oop
s
commit
|
commitdiff
|
tree
2016-02-27
Berk H
e
ss
Minor code reord
e
ring i
n
GPU kernels
commit
|
commitdiff
|
tree
2016-02-26
Berk Hess
Fix c
o
m
p
ilation with Simd4Float, wit
h
o
u
t
S
imd
4
Dou
b
le
commit
|
commitdiff
|
tree
2016-02-19
Berk Hess
Fix excessive list splitting
commit
|
commitdiff
|
tree
2016-02-17
Berk Hess
Renamed nbnxn static
const
i
n
t
s
commit
|
commitdiff
|
tree
2016-02-11
Berk He
s
s
Add SIMD version of pbc_dx_ai
u
c
commit
|
commitdiff
|
tree
2016-02-09
Ber
k
Hess
R
e
placed nbnxn sear
c
h+g
r
id
s
imd macros
commit
|
commitdiff
|
tree
2016-02-07
B
e
rk Hess
Fix incorr
e
ct cmap parsing
commit
|
commitdiff
|
tree
2016-02-05
Berk Hess
Fix incorrect cmap
parsing
commit
|
commitdiff
|
tree
2016-02-03
B
e
rk Hess
Replaced literals in nbnxn
lists by ints
commit
|
commitdiff
|
tree
2016-02-03
Berk Hess
Fix mdrun removing Verlet buffe
r
with EM
commit
|
commitdiff
|
tree
2016-02-03
B
erk Hess
F
i
x SETTLE error
handling
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Add
e
d
docume
n
ta
t
ion
f
or
p
me grid indexing
commit
|
commitdiff
|
tree
2016-01-29
Berk
H
e
s
s
Fix TPI ignoring
PME mesh contributions
.
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Update -ntomp_pme -npme check
commit
|
commitdiff
|
tree
2016-01-29
B
erk Hess
Add check for dou
b
l
e perturbation
commit
|
commitdiff
|
tree
2016-01-29
Berk He
s
s
F
i
x LIN
C
S tr
i
a
ngle constraint thr
e
a
d
is
s
ue
commit
|
commitdiff
|
tree
2016-01-28
Berk
H
ess
U
pdate pair
-
l
i
st buffer manual
commit
|
commitdiff
|
tree
2016-01-24
Be
r
k He
s
s
Fix exact
c
ontinuati
o
n from non-energy steps
commit
|
commitdiff
|
tree
2016-01-24
Berk Hess
Fix energy
f
i
l
e continuation with
md-vv
commit
|
commitdiff
|
tree
2016-01-24
B
e
rk Hess
Fix ene
r
gy average
with continuatio
n
commit
|
commitdiff
|
tree
2016-01-08
B
erk Hess
F
i
x PME load ba
l
ancing
skippi
n
g a
setu
p
commit
|
commitdiff
|
tree
2015-12-29
B
er
k
Hess
C
or
r
ect ve
c
tor check
o
f
g
m
x c
h
eck
commit
|
commitdiff
|
tree
2015-12-27
Berk Hess
R
eorganized
domdec initialization
commit
|
commitdiff
|
tree
2015-12-20
Be
r
k Hess
Merge releas
e
-5
-
1 into
m
as
t
e
r
commit
|
commitdiff
|
tree
2015-12-19
B
erk Hess
B
r
ing p
e
rforman
c
e esti
m
ation up to date
commit
|
commitdiff
|
tree
2015-12-17
Berk He
s
s
R
e
moved top
o
logy
p
oi
n
ter
s
from DD struct
commit
|
commitdiff
|
tree
2015-12-16
Berk Hess
A
dd one eleme
n
t
to state
rvec arra
y
s
commit
|
commitdiff
|
tree
2015-12-12
Berk Hess
R
emoved unused md
r
un option -
d
n
commit
|
commitdiff
|
tree
2015-12-11
Berk He
s
s
Fix bug wit
h
pull
g
ro
u
p weigh
t
s
commit
|
commitdiff
|
tree
next