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Attempt to make the pressure work in parallel!
2009-11-29
M
ichael Shirts
Atte
m
pt to ma
k
e
the pressure
w
ork in par
a
l
l
e
l!
commit
|
commitdiff
|
tree
2009-11-29
Michael Shi
r
t
s
Attempt to
g
et p
a
rallelization wor
k
i
n
g c
o
rrectly
.
commit
|
commitdiff
|
tree
2009-11-28
Mich
a
e
l
Shirt
s
W
orking for check
p
oi
n
ting in
the same
w
ay as
the CV
S
.
.
.
commit
|
commitdiff
|
tree
2009-11-28
Mic
h
ael Shirts
Checkpoints now
work
i
n the
s
in
g
le
p
rocessor case
commit
|
commitdiff
|
tree
2009-11-28
Michael Shirts
Majority of commits fo
r
correc
t
che
c
kpointing
.
commit
|
commitdiff
|
tree
2009-11-23
Mic
h
ael Shirts
C
o
mmenting cleanu
p
.
commit
|
commitdiff
|
tree
2009-11-23
M
ichael Shirts
Ap
p
arentl
y
works with all t
h
e m
e
t
hods now, bo
t
h with
.
.
.
commit
|
commitdiff
|
tree
2009-11-22
Michael Shirts
Checking in c
o
de that does all b
u
t NP
T
a
verage
Ek
i
n
.
commit
|
commitdiff
|
tree
2009-11-21
Michael Shirts
W
orking: md (matches
all
)
, NVE,NV
T
,N
P
T
E
kinAv
e
Vel,
.
.
.
commit
|
commitdiff
|
tree
2009-11-20
Micha
e
l
S
hirts
Working
with velocity verlet / harm
o
nic bonds with
.
.
.
commit
|
commitdiff
|
tree
2009-11-20
M
i
ch
a
el Shirts
Almost wo
r
k
ing now! no
t
vv for average k
i
netic en
e
rgy
.
.
.
commit
|
commitdiff
|
tree
2009-11-19
Mi
c
h
ael Shi
r
t
s
P
a
r
t
w
ay through w
i
th rationalization of
d
iffe
r
ent i
n
tegrator
.
.
.
commit
|
commitdiff
|
tree
2009-11-18
Michael Shirts
Fix for kinetic average energy
.
commit
|
commitdiff
|
tree
2009-11-18
Mic
h
ael Shirts
Memory bug fix
commit
|
commitdiff
|
tree
2009-11-17
Mic
h
ael Shirts
bug fix for leap
.
commit
|
commitdiff
|
tree
2009-11-17
Micha
e
l
S
h
irts
Fix for
i
nitial pressure
f
o
r pa
r
a
l
lel
.
commit
|
commitdiff
|
tree
2009-11-17
Michael Shi
r
ts
S
o
me fixes for
st
a
r
t
ing wi
t
h constr
a
ints
.
Right now
.
.
.
commit
|
commitdiff
|
tree
2009-11-17
M
ichael Shir
t
s
fix f
o
r corr
e
ct press
u
r
e i
n
p
arallel
.
commit
|
commitdiff
|
tree
2009-11-16
Michael S
h
irts
Bug
f
ix
e
s for
refo
r
matti
n
g tro
t
ter s
e
tup
.
commit
|
commitdiff
|
tree
2009-11-15
Mich
a
el Shirts
Chan
g
ed the orga
n
ization
o
f
trotter updates to make
.
.
.
commit
|
commitdiff
|
tree
2009-11-14
Michael Shirts
Remove
d
old t
r
otter code
commit
|
commitdiff
|
tree
2009-11-14
Michael Shir
t
s
chan
g
ed
setup of
t
r
o
tter decomposition t
o
ma
k
e it
easier
.
.
.
commit
|
commitdiff
|
tree
2009-11-05
Michael Shirts
F
i
x for temperatur
e
not b
e
ing computed correc
t
ly
commit
|
commitdiff
|
tree
2009-11-05
Mich
a
el Shir
t
s
new try
a
t ge
t
t
i
ng the mult
i
processor tempera
t
u
r
e to
.
.
.
commit
|
commitdiff
|
tree
2009-11-05
M
ichael Shirt
s
Attempt t
o
f
i
x the problem w
i
t
h temperature computatio
n
.
.
.
commit
|
commitdiff
|
tree
2009-11-05
Michael Shirts
Format chang
e
s
to fix global_stat t
e
mperature bug
.
.
.
commit
|
commitdiff
|
tree
2009-11-05
Michael Shir
t
s
Committing ch
a
nges to have the argume
n
t
s to compute_g
l
obals
.
.
.
commit
|
commitdiff
|
tree
2009-11-04
Mich
a
e
l
S
hirts
Made functions a
c
cessed only in thei
r
own fi
l
e
s
ta
t
ic
.
commit
|
commitdiff
|
tree
2009-10-25
Micha
e
l Shirts
Fix for prop
e
r MPI pressure c
o
ntrol
.
commit
|
commitdiff
|
tree
2009-10-25
Michael Shirts
Added a
b
u
g
fix
for comm
u
nic
a
t
io
n
of iterat
e
d
i
n
tegrator
.
.
.
commit
|
commitdiff
|
tree
2009-10-25
Michael Shirts
n
o
ther bug fix
commit
|
commitdiff
|
tree
2009-10-25
Michael Shirt
s
Another quick bug f
i
x
.
commit
|
commitdiff
|
tree
2009-10-25
M
i
chael
S
hir
t
s
Bug fix in alpha calculation
commit
|
commitdiff
|
tree
2009-10-25
Mi
c
hael Sh
i
rts
Bug f
i
x from last co
m
mit -- one
c
hange
.
commit
|
commitdiff
|
tree
2009-10-25
Mi
c
hael Shirts
added cha
n
ges to take alph
a
out of the ir->opts
.
now
.
.
.
commit
|
commitdiff
|
tree
2009-10-25
Micha
e
l
Shi
r
ts
Made changes suggested by Berk
.
commit
|
commitdiff
|
tree
2009-09-30
Michael Shirts
C
h
a
nges to
giv
e
co
r
rect output
when
r
un
n
i
ng
i
n p
a
rallel
.
.
.
commit
|
commitdiff
|
tree
2009-09-30
Michael Shirts
More bug fixed fo
r
parallel running
.
commit
|
commitdiff
|
tree
2009-09-29
Mic
h
ael Shirts
F
i
xes for
p
arallel
r
unning
commit
|
commitdiff
|
tree
2009-09-28
Mic
h
ael Shirts
Minor cha
n
ge
s
for b
o
okeeping -- increased the NH chains
.
.
.
commit
|
commitdiff
|
tree
2009-09-26
M
icha
e
l Shirts
Merge
b
ranch
'
m
ast
e
r
'
of git@gi
t
.
gro
m
acs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2009-09-26
Michael Shirts
Now we
ar
e
ge
t
t
ing e
n
ergy conservati
o
n with NPT, an
d
.
.
.
commit
|
commitdiff
|
tree
2009-09-23
Michael Shir
t
s
befo
r
e I ma
k
e any o
t
h
e
r mistakes
.
.
.
commit
|
commitdiff
|
tree
2009-09-23
Michael Shirts
Merg
e
branch 'master'
o
f git@git
.
gro
m
acs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2009-09-23
M
i
chael Shirts
Code now almost co
n
s
erves ene
r
g
y
.
I should in
v
estiga
t
e
.
.
.
commit
|
commitdiff
|
tree
2009-09-19
M
ichael Shirts
M
aki
n
g more drastic c
h
a
n
ges to
t
ry to get a conserved
.
.
.
commit
|
commitdiff
|
tree
2009-09-19
Michael Shirts
A
b
out to make more drastic changes to try
to fix c
o
nserved
.
.
.
commit
|
commitdiff
|
tree
2009-09-18
M
i
chael
S
hirt
s
A number of c
h
anges to try to ra
t
i
onalize const
r
aints
.
.
.
commit
|
commitdiff
|
tree
2009-09-09
Michael S
h
irts
M
erge b
r
anch 'master' of git
:
/
/git
.
g
r
omacs
.
org
/
g
romacs
commit
|
commitdiff
|
tree
2009-09-07
Michael
S
hirts
A
num
b
e
r
of changes
t
o gromac
s
_mr
s
.
Almost
w
orkin
g
.
.
.
commit
|
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|
tree
