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
Fix genion charge summation accuracy
2017-11-10
B
erk Hess
F
i
x gen
i
on c
h
a
r
g
e
s
u
mmat
i
on accurac
y
commit
|
commitdiff
|
tree
2017-11-02
Berk Hes
s
Add mi
s
sing
Ewa
l
d correction for pme
-
user
commit
|
commitdiff
|
tree
2017-10-29
Berk Hess
Remove incorrect co
m
ment for CHAR
M
M
tips3p
commit
|
commitdiff
|
tree
2017-10-24
B
e
rk
H
e
s
s
Fix gmx check for tp
r
s
with
differe
n
t #at
o
m
s
commit
|
commitdiff
|
tree
2017-10-23
B
erk Hess
Fix incorrect
dV/dl
a
mbd
a
for wa
l
ls
commit
|
commitdiff
|
tree
2017-10-20
Berk Hess
Fix w
a
rni
n
g for confout
w
i
th p
e
riodic
molecu
l
es
commit
|
commitdiff
|
tree
2017-09-23
Be
r
k Hess
Fix grompp
with And
e
rsen mass
i
ve an
d
no COM removal
commit
|
commitdiff
|
tree
2017-09-14
Be
r
k
H
ess
F
i
x nb
n
xn SIMD 2xNN
PME tabulated kerne
l
commit
|
commitdiff
|
tree
2017-09-12
Berk Hess
Fi
x
e
xcept
i
on in SI
M
D LJ PME solve
commit
|
commitdiff
|
tree
2017-09-11
Berk Hess
Fix PBC bugs
i
n the swap
c
ode
commit
|
commitdiff
|
tree
2017-09-09
Berk Hess
A
v
oid
i
n
f
in S
I
MD double sqrt
(
)
commit
|
commitdiff
|
tree
2017-09-07
Berk Hess
Fix
FEP state with
rerun
commit
|
commitdiff
|
tree
2017-08-03
Berk Hess
Fix orientation restraint re
f
erence
commit
|
commitdiff
|
tree
2017-08-03
B
erk Hess
Add check fo
r
nr of ori
e
ntati
o
n restraints
commit
|
commitdiff
|
tree
2017-08-03
B
e
rk Hess
Fix bugs with orientation restraints
commit
|
commitdiff
|
tree
2017-06-12
Berk He
s
s
Disa
b
l
e PME t
u
ning with the g
r
oup sch
e
me
commit
|
commitdiff
|
tree
2017-06-12
Berk He
s
s
Fi
x
n
u
ll pointer print in
DD
commit
|
commitdiff
|
tree
2017-06-08
B
erk Hess
Fix
COM pu
l
l
force
w
ith SD
commit
|
commitdiff
|
tree
2017-06-02
Berk H
e
ss
Fix initi
a
l
temperature reporting
commit
|
commitdiff
|
tree
2017-05-15
Berk Hess
F
i
x LJPME + s
w
itch
g
rom
p
p error
commit
|
commitdiff
|
tree
2017-05-14
Berk Hess
Fix bugs in double Simd4 implem
e
n
tations
commit
|
commitdiff
|
tree
2017-04-21
Berk H
e
ss
Fix bugs in
d
ou
b
le A
V
X(2)
_
256 Simd4
commit
|
commitdiff
|
tree
2017-04-19
Berk Hess
Fix unused
S
I
MD PME t
a
ble ke
r
nel
commit
|
commitdiff
|
tree
2017-03-16
Berk
H
ess
Replace
i
nstance
of group by
coord
in
pull mdp
d
o
cs
commit
|
commitdiff
|
tree
2017-02-07
Ber
k
Hess
Add mdp option c
h
eck wi
t
h decou
p
led mod
e
s
commit
|
commitdiff
|
tree
2017-02-02
Berk Hess
Really fix array of com
p
le
x
in
c
ross_corr
commit
|
commitdiff
|
tree
2017-02-02
Berk Hess
Fix array
of
complex in cross
_
corr
commit
|
commitdiff
|
tree
2017-01-20
Berk Hess
Disallow
o
ve
r
writing o
f
d
i
h
edral
t
y
pe 9
commit
|
commitdiff
|
tree
2017-01-17
Berk He
s
s
Corr
e
ct
a
s
s
e
rt on pme-orde
r
commit
|
commitdiff
|
tree
2017-01-05
B
e
r
k
Hess
Fix
f
l
at-bo
t
tom position restraints
+
DD + Op
e
nMP
commit
|
commitdiff
|
tree
2016-12-14
Berk He
s
s
Ad
d
bo
n
ded
#thread runtime
chec
k
commit
|
commitdiff
|
tree
2016-11-01
Berk Hess
Fix tim
e
label print in
g
mx vanhove
commit
|
commitdiff
|
tree
2016-10-28
Berk Hes
s
DLB c
a
n now
turn off,
when slower
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
Fix DLB timing with
CUDA and
Op
e
n
C
L
commit
|
commitdiff
|
tree
2016-10-12
B
e
r
k He
s
s
Fixed print b
u
g
i
n
gmx wham
commit
|
commitdiff
|
tree
2016-09-16
B
erk Hess
F
i
xed unused va
r
ia
b
les in domdec
.
cpp
commit
|
commitdiff
|
tree
2016-09-16
Berk Hes
s
M
ade dist
a
nce restraints work with thr
e
ad
s
and
D
D
commit
|
commitdiff
|
tree
2016-09-06
B
erk H
e
ss
Fi
x
bug with conju
g
at
e
-
g
r
adien
t
a
n
d OpenMP
commit
|
commitdiff
|
tree
2016-09-05
Berk
H
ess
Re-e
n
able flexible co
n
straints with DD
commit
|
commitdiff
|
tree
2016-09-02
Berk
Hess
Merge branc
h
rel
e
ase-
5
-1 into releas
e
-2016
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
F
ix Parrinello-Rahman with nstpcouple>1
commit
|
commitdiff
|
tree
2016-08-30
Berk Hess
Make viria
l
reprod
u
cibl
e
commit
|
commitdiff
|
tree
2016-08-24
Berk Hess
Fix
Ewald s
u
r
f
ace+3DC
c
orrections
commit
|
commitdiff
|
tree
2016-08-24
B
e
rk
Hes
s
M
erge
branch
r
elease-5-
1
into release-2
0
16
commit
|
commitdiff
|
tree
2016-08-23
Berk H
e
ss
R
e
move variable precision gro
writin
g
commit
|
commitdiff
|
tree
2016-08-17
Berk Hess
Fixed openi
n
g o
f
wall table
f
iles
commit
|
commitdiff
|
tree
2016-08-15
Ber
k
Hess
Reduce
FE pair-l
i
s
t
m
e
mory usage
commit
|
commitdiff
|
tree
2016-08-10
Berk Hess
Fix deadlock
with thread
-
MP
I
commit
|
commitdiff
|
tree
2016-08-09
Berk
H
ess
Fix twin-cutoff for GPU LJ pot
-
switch
commit
|
commitdiff
|
tree
2016-07-07
B
erk Hess
Relax
p
ull PBC
check
commit
|
commitdiff
|
tree
2016-07-05
Ber
k
Hess
Add checks for too much memory
in g_nmeig
commit
|
commitdiff
|
tree
2016-07-03
Ber
k
Hes
s
A
d
d grompp check for pu
l
l gr
o
u
p
commit
|
commitdiff
|
tree
2016-06-28
Berk H
e
ss
Prop
e
rly reset CUD
A
applic
a
tion clocks
commit
|
commitdiff
|
tree
2016-06-27
Ber
k
Hess
Use
s
y
s
c
onf
(
_SC_N
P
ROCESSORS_ONLN)
commit
|
commitdiff
|
tree
2016-06-26
Berk He
s
s
Fix vs
i
te bug
with MPI+OpenMP
commit
|
commitdiff
|
tree
2016-06-24
Berk Hess
Fix Ve
r
let buffer calculatio
n
w
ith
nstlist
=
1
commit
|
commitdiff
|
tree
2016-06-23
Berk He
s
s
More
a
ccurate GPU list sp
l
ittin
g
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Updated OpenCLTODOList
.
txt
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
A
d
d nb
n
xn
p
air-list r
e
balancin
g
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Remove Ope
n
MP ov
e
rh
e
ad at
high para
l
lelizat
i
on
commit
|
commitdiff
|
tree
2016-06-22
Berk H
e
ss
Correct
G
PU pai
r
estimate f
o
r list sp
l
it
t
i
n
g
commit
|
commitdiff
|
tree
2016-06-21
B
erk Hess
Fix bug wi
t
h
f
bposre
s
+MPI+OpenMP
commit
|
commitdiff
|
tree
2016-06-19
Berk
H
ess
Remove warnings on checkpoint
mismatch
commit
|
commitdiff
|
tree
2016-06-17
B
e
rk
H
ess
Remove st
d
::th
r
ead::har
d
ware_concurrency()
commit
|
commitdiff
|
tree
2016-06-14
Be
r
k
Hess
Fix OpenCL erro
r
with e
m
pty domains
commit
|
commitdiff
|
tree
2016-06-13
B
erk Hess
Handle cons
t
raint errors w
i
th E
M
commit
|
commitdiff
|
tree
2016-06-07
Berk Hess
Fix
d
a
ta r
a
ce in hwinfo with thread-MPI
commit
|
commitdiff
|
tree
2016-06-03
Be
r
k
Hess
Handle partial
l
y frozen and constrained a
t
oms
commit
|
commitdiff
|
tree
2016-05-31
Berk
Hess
Reposit
i
on nbnxn filler
particles
commit
|
commitdiff
|
tree
2016-05-31
B
erk
H
ess
Avoid n
u
meric
a
l overf
l
o
w
w
ith
o
verlapping a
t
oms
commit
|
commitdiff
|
tree
2016-05-31
B
e
r
k Hess
Ad
d
check for fi
n
ite ener
g
i
es
commit
|
commitdiff
|
tree
2016-05-30
B
erk Hess
A
dd grompp
c
heck fo
r
unbound atoms
commit
|
commitdiff
|
tree
2016-05-23
Berk He
s
s
Fix bug in v-r
e
s
cale thermos
t
at & replica exchange
commit
|
commitdiff
|
tree
2016-05-10
Berk H
e
ss
O
p
tim
i
z
e
d t
h
e vsite threadin
g
commit
|
commitdiff
|
tree
2016-05-10
Berk Hess
Fix CUDA s
h
mem bu
g
commit
|
commitdiff
|
tree
2016-05-10
Berk Hess
S
u
pport cmap with QMMM
commit
|
commitdiff
|
tree
2016-05-08
B
e
r
k Hess
Updat
e
mdrun te
r
min
a
tion in
f
o
commit
|
commitdiff
|
tree
2016-05-06
Be
r
k
Hess
Op
e
nMP p
a
ral
l
elizati
o
n for pull
commit
|
commitdiff
|
tree
2016-04-20
Berk Hess
Fix pull
l
eg
e
nd with external
p
otent
i
a
l
commit
|
commitdiff
|
tree
2016-04-19
Berk H
e
s
s
Allow rcoulom
b
>rvdw w
i
th
P
ME
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Broadcast pull external potentia
l
p
rovide
r
string
commit
|
commitdiff
|
tree
2016-04-19
Ber
k
Hes
s
F
i
x g
m
x
hbond group overla
p
ch
e
ck
commit
|
commitdiff
|
tree
2016-04-14
Berk H
e
ss
A
dd QMMM ch
e
ck
s
commit
|
commitdiff
|
tree
2016-04-03
B
e
rk Hes
s
Correct nrdf for 1
D
/2D sys
t
ems
commit
|
commitdiff
|
tree
2016-03-31
B
erk Hess
Fix in
c
ludes in readpul
l
.
cp
p
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
Add option for external p
u
ll p
o
tential
commit
|
commitdiff
|
tree
2016-03-30
Berk Hess
C
o
r
r
e
ct mdrun tMPI (non-)
p
arall
e
l error mess
a
ge
commit
|
commitdiff
|
tree
2016-03-26
Berk Hess
Add real/S
I
MD tem
p
late fo
r
LJ-14 pair
s
commit
|
commitdiff
|
tree
2016-03-22
Berk Hes
s
A
v
oid asserti
o
n failu
r
e
i
n pme_loadbal_do
commit
|
commitdiff
|
tree
2016-03-22
Ber
k
Hess
M
ake gmx vanhove
w
ork witho
u
t
P
B
C
commit
|
commitdiff
|
tree
2016-03-22
Berk He
s
s
L
J com
b
ination
rule ke
r
ne
l
s for CUDA
commit
|
commitdiff
|
tree
2016-03-21
Ber
k
Hess
M
o
ved pull initial
i
zation back to mdrunner
commit
|
commitdiff
|
tree
2016-03-18
Berk Hess
Fix non-nor
m
alization
of FFT
a
utoc
o
r
r
commit
|
commitdiff
|
tree
2016-03-14
Berk Hess
Remove r
e
str
i
ction on dihdra
l
types order
commit
|
commitdiff
|
tree
2016-03-12
Berk Hess
Split off Fermi kernel
f
rom CU
D
A ker
n
el
commit
|
commitdiff
|
tree
2016-03-09
Berk Hess
F
ix
E
wal
d
3
DC
dip
o
le with Verle
t
sch
e
me
commit
|
commitdiff
|
tree
2016-03-04
Be
r
k Hess
Conve
r
te
d
c
s
e
ttle()
to use real/SimdReal template
commit
|
commitdiff
|
tree
2016-03-03
Berk
H
e
ss
U
s
e SIMD transpose scatter
i
n bo
n
deds
commit
|
commitdiff
|
tree
2016-03-03
Be
r
k
Hes
s
Use rvec4
for listed force buffer
commit
|
commitdiff
|
tree
2016-02-27
Berk Hess
Re
m
ove ep
s
fac from GPU kernel inner-
l
oop
s
commit
|
commitdiff
|
tree
next