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Fixed bug in gmx disres indexing arrays.
2017-08-02
Berk Hes
s
Clea
n
up m
a
t
r
i
x inversion
commit
|
commitdiff
|
tree
2017-08-02
Be
r
k Hess
Fix orientation restra
i
nt referen
c
e
commit
|
commitdiff
|
tree
2017-08-02
Berk Hess
Make loop variable
s
i
n
ori
r
es
.
cpp
l
o
c
a
l
commit
|
commitdiff
|
tree
2017-08-02
Berk H
e
ss
Add check f
o
r nr
of orientation
restra
i
nts
commit
|
commitdiff
|
tree
2017-07-25
B
e
r
k
Hess
F
ix bugs w
i
th or
i
entati
o
n re
s
traints
commit
|
commitdiff
|
tree
2017-07-09
Berk
Hess
Restructure
t
h
e
load bal
a
n
cing timi
n
g
commit
|
commitdiff
|
tree
2017-07-04
Berk Hess
U
nify n
b
nxn kernel
d
ispatche
r
s
commit
|
commitdiff
|
tree
2017-07-03
Be
r
k Hess
Re
m
ove gmx_constexp
r
commit
|
commitdiff
|
tree
2017-06-17
Berk Hes
s
A
d
d
tolera
n
ce to
c
a
lc_verletbuf test
commit
|
commitdiff
|
tree
2017-06-12
B
e
rk H
e
ss
Fix
n
u
l
l
pointer p
r
int in
D
D
commit
|
commitdiff
|
tree
2017-06-10
Berk Hess
P
u
t replica exch
a
nge
parameters in a stru
c
t
commit
|
commitdiff
|
tree
2017-06-09
Ber
k
Hess
Rep
l
ace iso
by instea
d
o
f
commit
|
commitdiff
|
tree
2017-06-08
Berk He
s
s
F
ix COM pull forc
e
w
it
h
S
D
commit
|
commitdiff
|
tree
2017-06-07
B
e
rk Hess
Avoi
d
g
r
om
p
p
charge warning with rounding
commit
|
commitdiff
|
tree
2017-06-04
B
erk Hes
s
Fix checkpoin
t
reading without ener
g
y history
commit
|
commitdiff
|
tree
2017-06-02
Berk Hes
s
Fix initial
temperature rep
o
rt
i
ng
commit
|
commitdiff
|
tree
2017-05-27
Berk
H
es
s
Made duplicate ato
m
s
in bondeds an error
commit
|
commitdiff
|
tree
2017-05-26
Berk Hess
Impro
v
e Verlet buffer constraint estimate
commit
|
commitdiff
|
tree
2017-05-23
Berk Hes
s
A
d
d
conserved
q
uanti
t
y for Berendsen P-couple
commit
|
commitdiff
|
tree
2017-05-23
Berk Hess
Add conserved
q
.
for
PR a
n
d Berend
s
en
T-c
o
u
ple
commit
|
commitdiff
|
tree
2017-05-23
Ber
k
Hess
Make D
D
setup obey PME restric
t
ions
commit
|
commitdiff
|
tree
2017-05-22
Be
r
k H
e
ss
Intro
d
uce
Observ
a
blesHistory contai
n
e
r
commit
|
commitdiff
|
tree
2017-05-16
B
erk He
s
s
Fix
c
o
nfout
.
gro with energy minimization
commit
|
commitdiff
|
tree
2017-05-15
B
e
rk Hess
Fix
LJPME +
s
witch gr
o
mp
p
error
commit
|
commitdiff
|
tree
2017-05-14
Berk Hess
F
ix
bugs i
n
d
o
uble
Sim
d
4 implementations
commit
|
commitdiff
|
tree
2017-04-21
Berk
H
e
ss
Fix
b
ugs in doub
l
e AVX(
2
)_256 Simd4
commit
|
commitdiff
|
tree
2017-04-19
Berk Hess
Fix
unused SIMD PME
table k
e
rnel
commit
|
commitdiff
|
tree
2017-04-18
Berk Hess
S
u
ppress
t
wo
c
ompiler war
n
ings
commit
|
commitdiff
|
tree
2017-03-16
B
erk Hess
Replace
ins
t
ance o
f
g
r
o
up by coord
i
n pull mdp
d
o
cs
commit
|
commitdiff
|
tree
2017-03-14
B
erk He
s
s
Ma
k
e
g
rompp -r ob
l
igator
y
wi
t
h posres
commit
|
commitdiff
|
tree
2017-02-28
B
e
rk Hess
A
d
d lo
a
d balance
f
raction
to DLB print
commit
|
commitdiff
|
tree
2017-02-07
Berk He
s
s
Ad
d
mdp option ch
e
ck wi
t
h d
e
c
oupled modes
commit
|
commitdiff
|
tree
2017-02-02
Berk
Hes
s
Really fix a
r
r
ay of complex in cro
s
s_corr
commit
|
commitdiff
|
tree
2017-02-02
Berk He
s
s
Fix
a
r
ra
y
of
c
o
m
plex in cross_cor
r
commit
|
commitdiff
|
tree
2017-01-20
Berk Hess
Disallow o
v
erwriting of dih
e
d
ral type
9
commit
|
commitdiff
|
tree
2017-01-20
B
erk Hes
s
Onl
y
predi
c
t shells
with ve
l
ocitie
s
commit
|
commitdiff
|
tree
2017-01-19
B
erk
H
ess
F
ix PM
E
order
a
n
d
grid siz
e
checks
commit
|
commitdiff
|
tree
2017-01-17
B
e
rk Hess
Cor
r
e
c
t assert o
n
pme-or
d
er
commit
|
commitdiff
|
tree
2017-01-05
Berk Hess
Fi
x
flat-bottom
p
osition restr
a
i
n
ts + DD + Open
M
P
commit
|
commitdiff
|
tree
2016-12-14
Berk Hess
Add bonded #th
r
e
ad run
t
i
me check
commit
|
commitdiff
|
tree
2016-12-08
Be
r
k
Hess
Made mdr
u
n -pforce te
r
minate
w
i
th non-fi
n
ite
forces
commit
|
commitdiff
|
tree
2016-11-24
Berk Hess
C
h
ang
e
spline moduli ca
l
cu
l
ation to
double
commit
|
commitdiff
|
tree
2016-11-23
Berk H
e
ss
Convert ener
g
yhistory_t to u
s
e std::vector
commit
|
commitdiff
|
tree
2016-11-23
Ber
k
Hes
s
Use temp
l
ating in che
c
kpoi
n
t
.
cpp
commit
|
commitdiff
|
tree
2016-11-01
Berk
Hess
Fix time label print i
n
gm
x
vanhove
commit
|
commitdiff
|
tree
2016-10-29
B
erk He
s
s
Add gmx dump opti
o
n for print
i
n
g
para
m
eters
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
D
LB can now tur
n
off, wh
e
n slower
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
F
i
x DLB timing
w
it
h
C
U
DA and OpenCL
commit
|
commitdiff
|
tree
2016-10-15
B
e
rk
H
e
s
s
M
o
ve energyhistory_t out of t
_
st
a
t
e
commit
|
commitdiff
|
tree
2016-10-14
B
erk
H
e
ss
Apply Be
r
endsen P-
c
ouple at nstpcoup
l
e steps
commit
|
commitdiff
|
tree
2016-10-13
Berk H
e
s
s
Extend mtop_lookup
.
h
commit
|
commitdiff
|
tree
2016-10-12
B
erk
Hess
Fi
x
e
d ex
c
ep
t
ion in
usused
result
commit
|
commitdiff
|
tree
2016-10-12
Berk Hess
Fixe
d
print bug in gmx wham
commit
|
commitdiff
|
tree
2016-10-12
Berk Hess
Refactor NPT energy calcula
t
i
on
commit
|
commitdiff
|
tree
2016-10-12
Berk Hess
Res
t
r
u
cture
leap-frog integ
r
ators
commit
|
commitdiff
|
tree
2016-10-11
B
e
rk Hess
Speed up mtop_u
t
i
l
ato
m
lookup
commit
|
commitdiff
|
tree
2016-10-08
Berk Hess
Add
r
e
a
dConfAndTopology
commit
|
commitdiff
|
tree
2016-10-07
B
erk Hess
C
hanged fr->f_novirsu
m
to P
a
d
ded
R
VecVector
commit
|
commitdiff
|
tree
2016-10-01
Be
r
k Hess
F
ix inputrec initializa
t
ion
i
n 4
t
ool
s
commit
|
commitdiff
|
tree
2016-09-29
Berk Hess
Use std::
v
ector in t_s
t
ate
commit
|
commitdiff
|
tree
2016-09-29
Berk
Hess
Add flags
f
o
r optional t_atoms en
t
ries
commit
|
commitdiff
|
tree
2016-09-22
Be
r
k
Hess
Fi
x
g
cc
warn
i
ng in
A
lignedAlloc
a
to
r
commit
|
commitdiff
|
tree
2016-09-20
Ber
k
Hes
s
R
e
move stat
e
du
p
lication in serial runs
commit
|
commitdiff
|
tree
2016-09-16
Ber
k
Hess
Fixed
un
u
se
d
variables in domdec
.
c
p
p
commit
|
commitdiff
|
tree
2016-09-16
Berk Hess
Merg
e
branc
h
release-
2
016
commit
|
commitdiff
|
tree
2016-09-16
Ber
k
Hess
M
ade distance restrain
t
s
work with threads
a
nd DD
commit
|
commitdiff
|
tree
2016-09-13
Ber
k
Hes
s
Mov
e
d
expa
n
ded ensemble histor
y
to pointer in t_state
commit
|
commitdiff
|
tree
2016-09-13
Berk
H
e
ss
Change ED and swapstate to po
i
n
ters in
t
_state
commit
|
commitdiff
|
tree
2016-09-12
Be
r
k Hess
Add
c
onst to thread-M
P
I
functions
commit
|
commitdiff
|
tree
2016-09-10
B
erk Hes
s
Re
m
ove c
o
ntinuation fro
m
c
o
nve
r
t_tpr
commit
|
commitdiff
|
tree
2016-09-06
Berk Hess
F
ix
bu
g
with conjugate-gradient
and
Open
M
P
commit
|
commitdiff
|
tree
2016-09-06
B
erk
H
ess
Consoli
d
ate M
D
algorith
m
at
o
m
setup
commit
|
commitdiff
|
tree
2016-09-05
Berk Hess
Re-
e
n
a
ble f
l
exible co
n
s
t
raints
with DD
commit
|
commitdiff
|
tree
2016-09-04
B
e
rk
H
e
ss
M
erge
b
ranc
h
rel
e
a
s
e
-
2016
commit
|
commitdiff
|
tree
2016-09-03
B
erk Hess
Clea
n
up PME
flags
variable u
s
e
commit
|
commitdiff
|
tree
2016-09-02
B
e
rk
H
ess
Mer
g
e
branch
r
elease-5-1 into rel
e
ase-201
6
commit
|
commitdiff
|
tree
2016-09-02
Berk
H
ess
Fix Parrinello-R
a
hm
a
n with nstpcouple>1
commit
|
commitdiff
|
tree
2016-08-30
Berk Hess
Make virial reproducible
commit
|
commitdiff
|
tree
2016-08-27
Berk He
s
s
Reduce roun
d
ing er
r
o
r
s in SETT
L
E
commit
|
commitdiff
|
tree
2016-08-24
B
erk H
e
ss
Fix Ewald surface+
3
D
C
cor
r
ections
commit
|
commitdiff
|
tree
2016-08-24
Berk H
e
ss
Merge bra
n
ch release
-
5-1 into
release-2016
commit
|
commitdiff
|
tree
2016-08-23
Berk Hess
Remove variable precision gr
o
writing
commit
|
commitdiff
|
tree
2016-08-17
Berk Hess
Fixe
d
openi
n
g of wall table files
commit
|
commitdiff
|
tree
2016-08-15
Berk He
s
s
Reduce FE pair-list memory us
a
g
e
commit
|
commitdiff
|
tree
2016-08-10
Berk Hess
Fix deadlo
c
k with thread-MP
I
commit
|
commitdiff
|
tree
2016-08-09
Berk Hess
Fix twi
n
-cu
t
off for GPU
LJ pot-swit
c
h
commit
|
commitdiff
|
tree
2016-07-07
Berk Hess
Re
l
a
x
p
ull PBC check
commit
|
commitdiff
|
tree
2016-07-05
Berk
H
ess
A
dd checks fo
r
too much me
m
ory in g_nme
i
g
commit
|
commitdiff
|
tree
2016-07-03
B
e
rk Hess
Add grompp
c
heck
f
or pull group
commit
|
commitdiff
|
tree
2016-06-28
Berk Hess
Properly r
e
set CUDA application clocks
commit
|
commitdiff
|
tree
2016-06-27
Berk Hess
Us
e
syscon
f
(_SC_NPROCESSORS_ONLN)
commit
|
commitdiff
|
tree
2016-06-26
Berk Hess
Fix vsite bug with MPI+OpenMP
commit
|
commitdiff
|
tree
2016-06-24
B
erk He
s
s
Fix Verlet buffer calculation with nstlist=
1
commit
|
commitdiff
|
tree
2016-06-23
Berk
He
s
s
More
accurate GPU l
i
st splitti
n
g
commit
|
commitdiff
|
tree
2016-06-22
Berk
H
e
ss
Updated
OpenCLTODOLi
s
t
.
txt
commit
|
commitdiff
|
tree
2016-06-22
B
e
rk Hess
A
d
d n
b
nx
n
pair-list
rebalancing
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
R
e
move OpenMP overhea
d
at high
par
a
lleli
z
a
t
ion
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
C
o
rre
c
t
GP
U
p
air estim
a
te
for list splitting
commit
|
commitdiff
|
tree
2016-06-21
Berk H
e
ss
F
ix bug
w
ith fbp
o
sres
+
MPI+O
p
enMP
commit
|
commitdiff
|
tree
2016-06-20
B
erk Hes
s
Increa
s
ed t
p
x_incompatible_version to
3
0
commit
|
commitdiff
|
tree
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