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Add readConfAndTopology
2016-10-08
Berk Hess
Add readConfAndT
o
p
o
logy
commit
|
commitdiff
|
tree
2016-10-07
Be
r
k Hess
Chan
g
ed fr->f_
n
ovirsum to P
a
d
d
edRVecVector
commit
|
commitdiff
|
tree
2016-10-01
Berk Hess
Fix inp
u
trec initialization in 4 tools
commit
|
commitdiff
|
tree
2016-09-29
Be
r
k Hess
Use std::
v
ector
i
n t_state
commit
|
commitdiff
|
tree
2016-09-29
Berk Hess
Add fl
a
gs for optional t
_
a
t
o
ms ent
r
ies
commit
|
commitdiff
|
tree
2016-09-22
Ber
k
Hess
Fix gcc warning
in Aligned
A
llo
c
ator
commit
|
commitdiff
|
tree
2016-09-20
Berk
H
ess
Rem
o
ve state dupl
i
catio
n
in s
e
rial runs
commit
|
commitdiff
|
tree
2016-09-16
Berk Hess
M
er
g
e
branch
release-2016
commit
|
commitdiff
|
tree
2016-09-16
B
erk He
s
s
Made dis
t
anc
e
r
e
straints w
o
rk with thre
a
ds an
d
DD
commit
|
commitdiff
|
tree
2016-09-13
Berk H
e
ss
M
o
v
e
d exp
a
nded ensemble histo
r
y
t
o pointer
in
t
_state
commit
|
commitdiff
|
tree
2016-09-13
Berk Hess
Change ED and sw
a
pstate t
o
pointers in t_state
commit
|
commitdiff
|
tree
2016-09-12
Berk Hess
A
dd const
to thread
-
MPI
f
unctions
commit
|
commitdiff
|
tree
2016-09-10
Berk Hess
Rem
o
ve continuati
o
n from convert_tpr
commit
|
commitdiff
|
tree
2016-09-06
Be
r
k Hess
Fix bug with
c
o
njugate-gradien
t
and OpenMP
commit
|
commitdiff
|
tree
2016-09-06
Berk Hess
Co
n
solidate MD
a
lgorit
h
m a
t
om setup
commit
|
commitdiff
|
tree
2016-09-05
Berk Hess
Re
-
enable flexibl
e
constraints wi
t
h
DD
commit
|
commitdiff
|
tree
2016-09-04
Berk
H
es
s
M
erge branch re
l
ease-2016
commit
|
commitdiff
|
tree
2016-09-03
Berk Hess
Clean
u
p
PM
E
flags variab
l
e use
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
Merg
e
branch r
e
lea
s
e-
5
-1 into release-2016
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
Fix Parrinello-Rahman
w
ith nstpcouple>1
commit
|
commitdiff
|
tree
2016-08-30
Be
r
k
Hess
Make virial r
e
p
r
oducible
commit
|
commitdiff
|
tree
2016-08-27
Berk Hess
Reduce rou
n
din
g
error
s
in
SETT
L
E
commit
|
commitdiff
|
tree
2016-08-24
B
erk Hess
Fix Ewa
l
d sur
f
ac
e
+
3DC corrections
commit
|
commitdiff
|
tree
2016-08-24
Berk He
s
s
Merge bran
c
h
rel
e
as
e
-5-1 into release
-
2016
commit
|
commitdiff
|
tree
2016-08-23
Berk He
s
s
Remove variable pre
c
i
s
ion gro writ
i
ng
commit
|
commitdiff
|
tree
2016-08-17
Berk Hess
Fixed opening of wall table files
commit
|
commitdiff
|
tree
2016-08-15
Berk Hess
Redu
c
e
F
E pair-
l
ist memo
r
y usage
commit
|
commitdiff
|
tree
2016-08-10
Berk Hess
Fix
deadlo
c
k
with
thread-MPI
commit
|
commitdiff
|
tree
2016-08-09
Berk Hess
Fi
x
t
w
in-cutoff fo
r
G
P
U LJ
p
o
t
-switch
commit
|
commitdiff
|
tree
2016-07-07
Ber
k
Hess
Relax pull PBC check
commit
|
commitdiff
|
tree
2016-07-05
Berk Hess
Add chec
k
s f
o
r
too much m
e
mor
y
in g_nmeig
commit
|
commitdiff
|
tree
2016-07-03
B
e
r
k
H
ess
Add gr
o
mpp check f
o
r
p
ull group
commit
|
commitdiff
|
tree
2016-06-28
Berk H
e
s
s
Pro
p
erly reset CUDA applicati
o
n c
l
ocks
commit
|
commitdiff
|
tree
2016-06-27
Berk H
e
ss
Use
s
y
s
conf
(
_S
C
_NPROCESSOR
S
_ONLN)
commit
|
commitdiff
|
tree
2016-06-26
Berk Hess
Fix vsite bug
with MPI+Ope
n
MP
commit
|
commitdiff
|
tree
2016-06-24
Be
r
k Hess
Fix Verlet buffe
r
calculation with nstlist=1
commit
|
commitdiff
|
tree
2016-06-23
Be
r
k
Hess
M
o
re accurate GPU l
i
st spl
i
ttin
g
commit
|
commitdiff
|
tree
2016-06-22
Berk
Hess
Updat
e
d OpenCLTODOLi
s
t
.
txt
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Add
n
bnxn pair-li
s
t
re
b
alancing
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Remove OpenMP ove
r
h
ea
d
at high paralleliza
t
ion
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Correct GPU
p
air es
t
imate
f
o
r
l
ist splitting
commit
|
commitdiff
|
tree
2016-06-21
Berk Hess
Fix bug wi
t
h fbpo
s
r
e
s+MPI+OpenMP
commit
|
commitdiff
|
tree
2016-06-20
B
erk He
s
s
Increased tp
x
_incom
p
atible_version t
o
30
commit
|
commitdiff
|
tree
2016-06-19
Berk
Hess
R
emove warnings on checkpoint
m
is
m
atch
commit
|
commitdiff
|
tree
2016-06-17
Be
r
k
Hess
Remove std::thread::hardware_concur
r
ency()
commit
|
commitdiff
|
tree
2016-06-14
B
e
r
k
H
ess
Fi
x
OpenCL error with empty domains
commit
|
commitdiff
|
tree
2016-06-13
Berk He
s
s
Han
d
le constr
a
int e
r
rors wi
t
h EM
commit
|
commitdiff
|
tree
2016-06-07
Berk Hess
F
i
x
da
t
a race in hwinfo with thread-MPI
commit
|
commitdiff
|
tree
2016-06-03
Be
r
k Hess
Handle partially f
r
o
z
en
a
nd
c
onstrained atom
s
commit
|
commitdiff
|
tree
2016-05-31
B
e
rk Hess
Reposition nbnxn fil
l
er particles
commit
|
commitdiff
|
tree
2016-05-31
Berk Hes
s
A
void n
u
me
r
ical
ov
e
r
flow with overlappi
n
g at
o
ms
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Ad
d
c
h
eck for finite energies
commit
|
commitdiff
|
tree
2016-05-30
B
e
rk
H
ess
Add grompp c
h
eck fo
r
unbound atoms
commit
|
commitdiff
|
tree
2016-05-23
Berk Hes
s
Fix bug in
v
-rescale therm
o
stat & replica exchange
commit
|
commitdiff
|
tree
2016-05-10
Berk Hess
Optimized
th
e
vsi
t
e threading
commit
|
commitdiff
|
tree
2016-05-10
B
e
rk Hess
Fix CUDA shmem
bug
commit
|
commitdiff
|
tree
2016-05-10
Be
r
k Hess
Support
c
m
ap w
i
th QMMM
commit
|
commitdiff
|
tree
2016-05-08
B
e
rk Hes
s
Update mdrun terminatio
n
info
commit
|
commitdiff
|
tree
2016-05-06
Ber
k
Hess
OpenMP parallel
i
z
a
ti
o
n
for
p
ull
commit
|
commitdiff
|
tree
2016-04-20
Berk
He
s
s
Fix pu
l
l l
e
gend with external
potential
commit
|
commitdiff
|
tree
2016-04-19
Berk H
e
ss
Allow rcoulomb>rvdw
w
it
h
PM
E
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Broa
d
ca
s
t
pull exter
n
al potential p
r
ovider
s
trin
g
commit
|
commitdiff
|
tree
2016-04-19
Berk
Hess
Fix gmx hbond
group ov
e
rlap check
commit
|
commitdiff
|
tree
2016-04-14
Berk
He
s
s
A
d
d
Q
M
M
M check
s
commit
|
commitdiff
|
tree
2016-04-03
B
erk Hes
s
C
o
rrect nrdf fo
r
1D/2D systems
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
F
i
x
i
n
c
ludes in read
p
ull
.
cpp
commit
|
commitdiff
|
tree
2016-03-31
Berk He
s
s
Add
o
p
t
i
on for
external
p
u
ll potential
commit
|
commitdiff
|
tree
2016-03-30
Berk
H
e
ss
Correct mdrun tMPI (non-)parallel error
message
commit
|
commitdiff
|
tree
2016-03-26
Berk H
e
s
s
Ad
d
real/SIM
D
template for LJ-14
pairs
commit
|
commitdiff
|
tree
2016-03-22
Berk
Hess
Avoid assertion failure in pme_l
o
adbal
_
do
commit
|
commitdiff
|
tree
2016-03-22
Berk Hess
Make gmx vanho
v
e work witho
u
t PBC
commit
|
commitdiff
|
tree
2016-03-22
Berk Hess
LJ combination
rule kernels
f
o
r
CU
D
A
commit
|
commitdiff
|
tree
2016-03-21
Berk Hess
Mov
e
d pull initializa
t
io
n
back to
m
d
r
unne
r
commit
|
commitdiff
|
tree
2016-03-18
Berk He
s
s
Fix
n
o
n
-
no
r
maliz
a
tion of FFT autocorr
commit
|
commitdiff
|
tree
2016-03-14
Berk Hes
s
Remov
e
re
s
triction on dihdral
t
ypes or
d
er
commit
|
commitdiff
|
tree
2016-03-12
B
er
k
Hess
Sp
l
it off Fermi
k
e
r
n
el
f
r
om
C
UDA ke
r
nel
commit
|
commitdiff
|
tree
2016-03-09
B
erk Hess
F
ix Ewald 3DC dipo
l
e
with Verlet scheme
commit
|
commitdiff
|
tree
2016-03-04
Berk Hess
Converted csettle(
)
to use rea
l
/SimdR
e
al te
m
plate
commit
|
commitdiff
|
tree
2016-03-03
Berk Hess
Use
S
IMD transp
o
se sca
t
te
r
in bondeds
commit
|
commitdiff
|
tree
2016-03-03
Berk Hess
Use rvec4 f
o
r
listed
f
o
r
ce buffer
commit
|
commitdiff
|
tree
2016-02-27
B
e
rk Hess
Remove epsfac from GPU kerne
l
inner-loops
commit
|
commitdiff
|
tree
2016-02-27
Berk Hess
Minor code reorder
i
ng in GPU ke
r
nels
commit
|
commitdiff
|
tree
2016-02-26
Berk Hess
F
i
x compilation wit
h
S
imd4Float
,
w
i
thout Simd4Double
commit
|
commitdiff
|
tree
2016-02-19
Berk Hess
Fix e
x
cessive list splitt
i
ng
commit
|
commitdiff
|
tree
2016-02-17
Berk He
s
s
Renamed nbnxn st
a
t
i
c const ints
commit
|
commitdiff
|
tree
2016-02-11
B
e
rk
H
e
s
s
Add SI
M
D version o
f
pbc_dx_aiu
c
commit
|
commitdiff
|
tree
2016-02-09
Be
r
k Hess
Replaced nbnxn s
e
arch+g
r
id sim
d
macros
commit
|
commitdiff
|
tree
2016-02-07
Ber
k
Hess
F
i
x incorre
c
t
cma
p
pars
i
ng
commit
|
commitdiff
|
tree
2016-02-05
Berk Hes
s
Fix incorrect cmap pars
i
ng
commit
|
commitdiff
|
tree
2016-02-03
B
e
r
k
Hess
Re
p
lac
e
d literals in nbn
x
n lists
by ints
commit
|
commitdiff
|
tree
2016-02-03
B
e
rk Hes
s
F
i
x mdru
n
removing Ver
l
et buffer with
E
M
commit
|
commitdiff
|
tree
2016-02-03
B
e
rk
H
ess
Fix S
E
TTL
E
error ha
n
dli
n
g
commit
|
commitdiff
|
tree
2016-01-29
B
e
r
k Hess
Adde
d
doc
u
me
n
t
a
t
ion
f
or pm
e
grid in
d
exing
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Fix T
P
I ignoring PME mesh contributions
.
commit
|
commitdiff
|
tree
2016-01-29
Berk
H
ess
Update -ntomp_pme -npme check
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Add check fo
r
double
p
e
r
turbatio
n
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Fix LINCS tria
n
gle constraint thread issue
commit
|
commitdiff
|
tree
2016-01-28
Be
r
k Hess
Upd
a
t
e
pa
i
r-list
b
uffer ma
n
u
al
commit
|
commitdiff
|
tree
2016-01-24
B
erk H
e
ss
Fix exact continuation from non-energ
y
step
s
commit
|
commitdiff
|
tree
2016-01-24
Berk Hess
Fix energy f
i
le cont
i
nuat
i
o
n with md
-
v
v
commit
|
commitdiff
|
tree
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