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
Add const to thread-MPI functions
2016-09-12
Be
r
k Hess
Add const to thr
e
a
d-MPI funct
i
on
s
commit
|
commitdiff
|
tree
2016-09-10
Berk Hess
Remove
continuation from conv
e
rt_tpr
commit
|
commitdiff
|
tree
2016-09-06
Be
r
k Hes
s
Consolidat
e
M
D
alg
o
rithm atom setup
commit
|
commitdiff
|
tree
2016-09-04
Berk Hess
Merge branch release-2016
commit
|
commitdiff
|
tree
2016-09-03
Berk Hess
Clean up PME flags va
r
iable use
commit
|
commitdiff
|
tree
2016-09-02
Berk He
s
s
M
erg
e
br
a
nch release-5-1 into
r
el
e
ase-
2
016
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
Fix Parr
i
nello-Rahman with nstpcoup
l
e>1
commit
|
commitdiff
|
tree
2016-08-30
Be
r
k
H
es
s
M
ake virial reproducible
commit
|
commitdiff
|
tree
2016-08-27
Berk Hess
Reduce roundin
g
errors in SETTLE
commit
|
commitdiff
|
tree
2016-08-24
B
e
r
k Hess
Fi
x
Ewald
s
urface+3
D
C
c
o
r
rections
commit
|
commitdiff
|
tree
2016-08-24
Berk Hess
Merge branch
r
elease-5-
1
int
o
r
elea
s
e
-
2016
commit
|
commitdiff
|
tree
2016-08-23
Berk Hess
Remov
e
var
i
ab
l
e
precisio
n
gro writing
commit
|
commitdiff
|
tree
2016-08-17
Berk Hess
F
i
xed opening of wall table
f
iles
commit
|
commitdiff
|
tree
2016-08-15
Berk Hess
R
e
duce FE pair-list memory usage
commit
|
commitdiff
|
tree
2016-08-10
B
erk
H
es
s
Fix deadlock with thread
-
M
PI
commit
|
commitdiff
|
tree
2016-08-09
Berk Hess
Fix t
w
i
n-cutof
f
for GPU LJ po
t
-swi
t
ch
commit
|
commitdiff
|
tree
2016-07-07
Berk Hess
Relax pull PB
C
ch
e
ck
commit
|
commitdiff
|
tree
2016-07-05
Berk Hess
Add checks for too much memory in g
_
nmeig
commit
|
commitdiff
|
tree
2016-07-03
Berk Hess
A
d
d grom
p
p
check f
o
r pul
l
g
roup
commit
|
commitdiff
|
tree
2016-06-28
Berk Hess
Properly reset
CUDA application clocks
commit
|
commitdiff
|
tree
2016-06-27
Ber
k
Hes
s
U
s
e
sysc
o
nf(_SC_NPROCESSOR
S
_ONLN)
commit
|
commitdiff
|
tree
2016-06-26
Berk Hess
Fix vsite
bug with MP
I
+OpenMP
commit
|
commitdiff
|
tree
2016-06-24
B
erk
Hess
Fix Verlet bu
f
fer calculati
o
n with nstlist=1
commit
|
commitdiff
|
tree
2016-06-23
Berk Hess
More accurate
G
PU list splitti
n
g
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
U
p
d
a
ted O
p
enCLTO
D
OList
.
txt
commit
|
commitdiff
|
tree
2016-06-22
B
e
r
k H
e
s
s
Add nbnxn pair-list rebalancing
commit
|
commitdiff
|
tree
2016-06-22
Berk H
e
ss
Remove O
p
enMP overh
e
ad at h
i
gh paralleliz
a
tion
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Correct G
P
U p
a
i
r
e
s
timate f
o
r list splitt
i
ng
commit
|
commitdiff
|
tree
2016-06-21
Berk H
e
ss
F
i
x bug
with fbposres+MPI+
O
penMP
commit
|
commitdiff
|
tree
2016-06-20
Berk H
e
ss
I
n
creased
t
p
x
_incompatible_version to
3
0
commit
|
commitdiff
|
tree
2016-06-19
B
erk Hess
Remove warnings on
c
h
eckpoint mismatch
commit
|
commitdiff
|
tree
2016-06-17
Berk
H
ess
R
e
move std::thread::hardware_co
n
currency(
)
commit
|
commitdiff
|
tree
2016-06-14
Berk
H
ess
F
ix OpenCL error with emp
t
y
d
omain
s
commit
|
commitdiff
|
tree
2016-06-13
Berk H
e
ss
Handle constraint errors with EM
commit
|
commitdiff
|
tree
2016-06-07
Berk Hes
s
Fix data race i
n
hw
i
n
f
o
with thread-MPI
commit
|
commitdiff
|
tree
2016-06-03
Berk Hess
Handl
e
par
t
ially frozen and
constrained atoms
commit
|
commitdiff
|
tree
2016-05-31
Berk H
e
s
s
R
e
position nbnx
n
filler particles
commit
|
commitdiff
|
tree
2016-05-31
Ber
k
Hess
Avoid numerical overflow with overlapping a
t
oms
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Add check
f
or
f
i
n
i
te energies
commit
|
commitdiff
|
tree
2016-05-30
Berk He
s
s
Add
g
rompp check
f
or
u
nbound
a
tom
s
commit
|
commitdiff
|
tree
2016-05-23
Berk
H
ess
Fix bug in
v-rescale th
e
rmostat & repl
i
ca
e
xch
a
nge
commit
|
commitdiff
|
tree
2016-05-10
Berk He
s
s
Optimize
d
the vsite threa
d
ing
commit
|
commitdiff
|
tree
2016-05-10
Berk
Hess
F
i
x CU
D
A s
h
mem
b
ug
commit
|
commitdiff
|
tree
2016-05-10
Berk Hes
s
Suppo
r
t cmap wi
t
h QMMM
commit
|
commitdiff
|
tree
2016-05-08
Ber
k
H
e
ss
Update m
d
run terminati
o
n i
n
fo
commit
|
commitdiff
|
tree
2016-05-06
Berk Hess
OpenMP pa
r
allelization fo
r
pull
commit
|
commitdiff
|
tree
2016-04-20
Berk
Hess
Fix pul
l
legend with external
p
otential
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Allow rcoulom
b
>rv
d
w with P
M
E
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Broadcas
t
pull ex
t
er
n
al potenti
a
l
p
rovider
st
r
ing
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Fi
x
gmx hbo
n
d group overlap che
c
k
commit
|
commitdiff
|
tree
2016-04-14
Berk He
s
s
Add QMMM
c
heck
s
commit
|
commitdiff
|
tree
2016-04-03
Ber
k
Hes
s
Correc
t
n
r
df f
o
r
1
D/2D systems
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
Fix in
c
l
u
de
s
in readpull
.
cp
p
commit
|
commitdiff
|
tree
2016-03-31
Be
r
k Hess
Ad
d
opt
i
on for external pull pot
e
nt
i
a
l
commit
|
commitdiff
|
tree
2016-03-30
Berk Hess
C
o
r
r
e
ct mdrun
t
MPI
(non-
)
para
l
lel error message
commit
|
commitdiff
|
tree
2016-03-26
Ber
k
Hess
Add real/S
I
MD template for LJ-14 pairs
commit
|
commitdiff
|
tree
2016-03-22
Berk
H
ess
Av
o
id asse
r
tio
n
failure in pme_loadbal_do
commit
|
commitdiff
|
tree
2016-03-22
Berk He
s
s
M
a
ke
gmx v
a
nh
o
ve work with
o
ut
P
B
C
commit
|
commitdiff
|
tree
2016-03-22
B
e
r
k Hess
LJ combinatio
n
rule kernels for
CUDA
commit
|
commitdiff
|
tree
2016-03-21
B
e
r
k
Hess
M
o
ved
p
ull initialization
back to mdrunner
commit
|
commitdiff
|
tree
2016-03-18
Berk Hess
Fix non-no
r
mali
z
atio
n
of FFT autocorr
commit
|
commitdiff
|
tree
2016-03-14
Berk H
e
ss
Remove restri
c
t
ion on dihdralt
y
pe
s
order
commit
|
commitdiff
|
tree
2016-03-12
Berk Hess
Split
off Ferm
i
kernel from CUDA kernel
commit
|
commitdiff
|
tree
2016-03-09
Berk
H
ess
Fix Ewal
d
3DC dipol
e
with Verlet sche
m
e
commit
|
commitdiff
|
tree
2016-03-04
Ber
k
H
e
ss
Co
n
v
e
rted csettle
(
) to use real/SimdReal template
commit
|
commitdiff
|
tree
2016-03-03
Berk Hess
Use
S
I
M
D tra
n
spose scatter i
n
bondeds
commit
|
commitdiff
|
tree
2016-03-03
Be
r
k H
e
ss
U
se rvec4
f
or listed force bu
f
fer
commit
|
commitdiff
|
tree
2016-02-27
Be
r
k He
s
s
Remo
v
e e
p
sfac from
G
PU kernel inner-loop
s
commit
|
commitdiff
|
tree
2016-02-27
Berk
H
ess
Mi
n
or code re
o
rdering in GP
U
kernels
commit
|
commitdiff
|
tree
2016-02-26
Be
r
k Hess
Fix c
o
mpilation w
i
th Simd4Float, with
o
ut Si
m
d
4Doub
l
e
commit
|
commitdiff
|
tree
2016-02-19
Berk Hess
F
ix excessive
l
ist sp
l
itting
commit
|
commitdiff
|
tree
2016-02-17
Berk Hess
R
e
named nbnxn s
t
atic const ints
commit
|
commitdiff
|
tree
2016-02-11
Berk
H
ess
Add SIMD v
e
rsion of pbc_dx_aiuc
commit
|
commitdiff
|
tree
2016-02-09
B
erk Hess
Replaced nbnx
n
sear
c
h+grid sim
d
ma
c
ros
commit
|
commitdiff
|
tree
2016-02-07
Berk He
s
s
Fix inc
o
rre
c
t cmap parsing
commit
|
commitdiff
|
tree
2016-02-05
Berk Hess
Fix incorrect cmap parsing
commit
|
commitdiff
|
tree
2016-02-03
Be
r
k Hes
s
Replaced lite
r
als in nbnxn
l
i
s
ts by ints
commit
|
commitdiff
|
tree
2016-02-03
Be
r
k Hess
Fix mdrun rem
o
ving Verlet buf
f
e
r
with EM
commit
|
commitdiff
|
tree
2016-02-03
Berk Hess
Fi
x
SETTLE error handling
commit
|
commitdiff
|
tree
2016-01-29
Berk
H
ess
Added
d
oc
u
men
t
ation for pme grid in
d
exing
commit
|
commitdiff
|
tree
2016-01-29
Be
r
k H
e
s
s
Fix TPI ignoring P
M
E mesh cont
r
ibutio
n
s
.
commit
|
commitdiff
|
tree
2016-01-29
B
erk H
e
ss
U
p
d
ate -ntomp_pme -npme check
commit
|
commitdiff
|
tree
2016-01-29
B
e
rk Hess
Add c
h
eck
f
o
r dou
b
l
e
perturbation
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Fix LINCS
t
rian
g
le
constraint th
r
ead issue
commit
|
commitdiff
|
tree
2016-01-28
Berk
Hess
Update pair-list buffer manual
commit
|
commitdiff
|
tree
2016-01-24
Ber
k
Hess
Fix exact continua
t
ion fro
m
non-energy step
s
commit
|
commitdiff
|
tree
2016-01-24
Berk Hess
F
ix energy
file
continu
a
t
i
o
n with m
d
-vv
commit
|
commitdiff
|
tree
2016-01-24
Berk Hess
F
i
x energy ave
r
age with continuation
commit
|
commitdiff
|
tree
2016-01-08
Be
r
k Hess
F
i
x PME l
o
ad ba
l
ancing skippin
g
a setup
commit
|
commitdiff
|
tree
2015-12-29
Berk
H
ess
Corre
c
t vect
o
r
c
heck of gmx chec
k
commit
|
commitdiff
|
tree
2015-12-27
Be
r
k Hess
Reorganized domd
e
c initia
l
i
z
a
t
ion
commit
|
commitdiff
|
tree
2015-12-20
Ber
k
Hes
s
Merg
e
release-5-1 i
n
to master
commit
|
commitdiff
|
tree
2015-12-19
Berk Hess
Bring performance es
t
imation up to date
commit
|
commitdiff
|
tree
2015-12-17
Berk Hess
Removed top
o
logy
pointers
f
rom DD struct
commit
|
commitdiff
|
tree
2015-12-16
B
e
rk Hess
Add one elemen
t
to st
a
te
rvec arrays
commit
|
commitdiff
|
tree
2015-12-12
Berk Hess
Remove
d
unused md
r
un o
p
t
i
on -dn
commit
|
commitdiff
|
tree
2015-12-11
Berk Hess
Fix bug wit
h
pull g
r
oup
w
eights
commit
|
commitdiff
|
tree
2015-12-07
Berk
He
s
s
M
o
ved pull params to m
d
types/pull-par
a
ms
.
h
commit
|
commitdiff
|
tree
2015-12-02
Berk Hess
Incre
a
se pdb chain
i
d
s t
o
62 in output
commit
|
commitdiff
|
tree
2015-12-02
Berk Hess
Ref
a
ctored
set_pbc_dd
commit
|
commitdiff
|
tree
next