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Attempt to make the pressure work in parallel!
2009-11-29
Michael Shirts
Attempt to make the
pr
e
ssure work in pa
r
a
l
lel!
commit
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tree
2009-11-29
M
i
c
hae
l
Shi
r
t
s
Atte
m
pt to
g
e
t
p
a
rallelization workin
g
correct
l
y
.
commit
|
commitdiff
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tree
2009-11-28
M
i
chael Shirts
Working for checkpointing in the same
w
a
y
as the CVS
.
.
.
commit
|
commitdiff
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tree
2009-11-28
Michael
S
hir
t
s
C
h
eckpoints now work in
the single processor case
commit
|
commitdiff
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tree
2009-11-28
Michael Sh
i
rts
Majo
r
ity
o
f
c
o
mmi
t
s fo
r
correct checkpointing
.
commit
|
commitdiff
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tree
2009-11-23
Mi
c
hael S
h
irt
s
Commenting
c
leanup
.
commit
|
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tree
2009-11-23
Michael Shirts
Apparently
works wit
h
all the methods now
,
both with
.
.
.
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tree
2009-11-22
M
ichae
l
Sh
i
rts
Checki
n
g in
c
ode that does all b
u
t
NPT
aver
a
g
e
Ekin
.
commit
|
commitdiff
|
tree
2009-11-21
Michael Shirts
Wo
r
king
:
md (match
e
s all), NV
E
,NVT,NPT EkinA
v
e
V
el,
.
.
.
commit
|
commitdiff
|
tree
2009-11-20
Michael Shirts
W
or
k
ing with velocity ve
r
let / harmonic bond
s
w
ith
.
.
.
commit
|
commitdiff
|
tree
2009-11-20
Michae
l
Shirts
A
lmost wor
k
ing now! no
t
v
v
fo
r
average kine
t
ic energy
.
.
.
commit
|
commitdiff
|
tree
2009-11-19
Michael Shirts
Partway throu
g
h with r
a
tionalizati
o
n
of dif
f
erent integrator
.
.
.
commit
|
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|
tree
2009-11-18
Michael Shirts
Fix for kinetic average energy
.
commit
|
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|
tree
2009-11-18
Mi
c
hael Sh
i
rts
Memo
r
y bug
fix
commit
|
commitdiff
|
tree
2009-11-17
M
i
c
h
ae
l
S
hi
r
ts
bug fi
x
for leap
.
commit
|
commitdiff
|
tree
2009-11-17
Micha
e
l Shirts
Fix for init
i
a
l
pressure f
o
r paralle
l
.
commit
|
commitdiff
|
tree
2009-11-17
Mi
c
hael Sh
i
rts
Some fixes for sta
r
ting w
i
th c
o
nstrain
t
s
.
R
i
g
ht n
o
w
.
.
.
commit
|
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|
tree
2009-11-17
Mi
c
hael Shir
t
s
fi
x
for correct pressure in parallel
.
commit
|
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tree
2009-11-16
Mi
c
hael S
h
irts
Bu
g
fix
e
s fo
r
r
e
f
o
r
m
a
t
ting tr
o
tter setup
.
commit
|
commitdiff
|
tree
2009-11-15
Mic
h
ael Shirt
s
Changed the or
g
a
n
iza
t
i
o
n of trotte
r
up
d
at
e
s
to m
a
ke
.
.
.
commit
|
commitdiff
|
tree
2009-11-14
Michael
S
hirts
Removed o
l
d trotter co
d
e
commit
|
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|
tree
2009-11-14
M
ichael
S
hirts
changed setup of trotter decomposition
t
o ma
k
e it easier
.
.
.
commit
|
commitdiff
|
tree
2009-11-05
Mi
c
hael Shi
r
ts
Fix for tempe
r
ature not being co
m
puted correctly
commit
|
commitdiff
|
tree
2009-11-05
Michael Shir
t
s
n
e
w try a
t
getting the mu
l
t
iproc
e
s
sor temperature t
o
.
.
.
commit
|
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|
tree
2009-11-05
M
ichael Shirts
A
t
tem
p
t to fi
x
the p
r
oblem with
t
emperature computation
.
.
.
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|
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|
tree
2009-11-05
Michael Shirt
s
Forma
t
c
hanges to fix global_stat temperature bug
.
.
.
commit
|
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|
tree
2009-11-05
Mic
h
ael S
h
irts
C
o
m
m
i
tting
c
h
anges to
h
ave
t
he arguments to compute_globa
l
s
.
.
.
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|
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|
tree
2009-11-04
Michael Shirts
Made functions a
c
cessed only
i
n their own file static
.
commit
|
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|
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2009-10-25
Michael Shir
t
s
Fix for pro
p
e
r
M
PI pressure co
n
tro
l
.
commit
|
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|
tree
2009-10-25
Mich
a
el Shirts
Added a bug
fix for communic
a
tion
of i
t
erated
i
n
tegrator
.
.
.
commit
|
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|
tree
2009-10-25
M
ichael Shirts
nother bug
fix
commit
|
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|
tree
2009-10-25
Michael
Shirts
A
n
o
t
her
q
uick bug
f
ix
.
commit
|
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|
tree
2009-10-25
M
ichael Shirts
Bug fix in alpha calculation
commit
|
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|
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2009-10-25
Michael Shirts
B
ug fix from
l
as
t
commit -- one change
.
commit
|
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|
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2009-10-25
Mi
c
ha
e
l Shir
t
s
add
e
d c
h
anges to tak
e
alpha out of the i
r
->opts
.
now
.
.
.
commit
|
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|
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2009-10-25
Mic
h
ael Shirt
s
Made
c
han
g
es
s
u
ggeste
d
by Berk
.
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|
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|
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2009-09-30
M
ichael Shirts
Changes t
o
g
ive corre
c
t output when running in parallel
.
.
.
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|
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|
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2009-09-30
M
ich
a
e
l
S
h
irts
More b
u
g fixed for parallel runn
i
ng
.
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|
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|
tree
2009-09-29
Michael Shirts
F
ixes
f
o
r
pa
r
a
llel
r
unning
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|
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|
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2009-09-28
Michael
Shirts
Minor cha
n
ges for bookeeping -- increased the
N
H
c
ha
i
ns
.
.
.
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|
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2009-09-26
Mich
a
e
l Shir
t
s
M
e
r
g
e br
a
n
c
h
'maste
r
' of git@
g
i
t
.
groma
c
s
.
o
r
g
:gromacs
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|
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2009-09-26
Micha
e
l
Shirts
Now we are getting
e
ne
r
gy conservation
w
i
t
h
NPT, and
.
.
.
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|
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|
tree
2009-09-23
Micha
e
l Shirts
before I
m
ake any othe
r
m
i
stakes
.
.
.
commit
|
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|
tree
2009-09-23
Michael Shirts
Merge branc
h
'master' of
git
@
gi
t
.
gromacs
.
org:gromacs
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|
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|
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2009-09-23
Michael Shirt
s
Code now alm
o
s
t con
s
erves en
e
rgy
.
I s
h
ould i
n
vestigate
.
.
.
commit
|
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|
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2009-09-19
Mic
h
ael Shi
r
ts
Makin
g
m
ore drastic changes to
t
ry to ge
t
a
c
onserved
.
.
.
commit
|
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|
tree
2009-09-19
Michael Shi
r
t
s
Ab
o
ut to make
m
ore drasti
c
changes to
try to fix co
n
serv
e
d
.
.
.
commit
|
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|
tree
2009-09-18
M
i
chael
Sh
i
rts
A number of changes to
try to ra
t
ionalize
c
onstraint
s
.
.
.
commit
|
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|
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2009-09-09
Micha
e
l
S
hirts
Merge branch 'm
a
ste
r
' of git://git
.
gromacs
.
org/gromac
s
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|
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2009-09-07
Michael
S
hirts
A
numb
e
r
o
f
changes to groma
c
s_mrs
.
Almost working
.
.
.
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