Users manual for GRIZZLY

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Thisworkwassupportedby theUS Departmentof Energy,Offke of BasicEnergy

Sciences.

Preparedby VickieMontoya,GroupT-4

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LA-10244-M
UC-32 and 34
Issued: September 1984

User% Manual for GRIZZLY

Joseph Abdallah, Jr.

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Los Ahmlos

LosAlamos National Laboratory
LosAlamos,New Mexico 87545

.


USER’S MANUALFOR GRIZZLY

by
Joseph

Abdallah,

Jr.

ABSTRACT
This manual describes
the first
release
of GRIZZLY, a
computer program to construct
tables of atomic data for use
in applications
programs. The first
release
of GRIZZLY has the
capability
to generate baseline
equation-of-state
tables for
elements and mixtures using various physical
models. GRIZZLY
runs on the Los Alamos CRAY-1 computers.

I.

INTRODUCTION
In the past

a total

it

was usually

equation-of-state

(EOS)

cumbersome and time consuming
It has become apparent

that

program

the

would

GRIZZLY is
porated

7).

into

the

The physical

latest

models

that

models

data

if

base

properties

because

development
thoughput

such

a calculation

of decentralization
of an automated

for

producing

in EOS theory,

but

of

material

tables
Future

calculated

properties.

such as opacity

a baseline

models

plans

release

they do represent

to generate

more sophisticated

desired.

hydrodynamics

used in the first

may be used

provide

use

Hence,

are used in various

EOS. In the meantime,
for

table.

to calculate
was often

and data

interfacing.

and centralized

EOS tables.

computer

The purpose

of

such a capability.
EOS tables
are collected
and incor1-3
SESAMEdata library
which can be accessed by several
code

which

be the

will

improve

to run more than one code

to provide

4-6

packages

necessary

for

capable

programs

Also

planned

and conductivity.

is

Ref.

intended

computationally

dependable

producing

by newer models
GRIZZLY also

example,

of GRIZZLY are not

EOS. Future
of

(for

releases

of

a higher

GRIZZLY
quality

may be read into

include

the development

the computation

of

to

GRIZZLY
of a

transport


GRIZZLY allows

the users

1.

contributions

calculate

2.

produce

tables;

perform

table

density

scaling,

to

operations,

specify

data to be used in calculating

5.

display

input

6.

read

7.

execute

in

various

tables

from (to)

7 are

GRIZZLY is a table

tables

or perform

initiated

number in

oriented

operations

this

of

are called

subroutines

programs.

via

code

provides

user

of

evaluate

comands.
directly

These

commands

from the users

the production

and interactive

from which many commands either
Table
a brief

which

I-1

is

list

of

the command and a
may be found.

the various

program with

models

of

information

have been

generate

an alphabetized

description

evaluate

models

and nuclear

formats;

1-6.

supplied

or entered

by a common driver

curve

in various

where more detailed

subpackages

which

The cold

shifting,

and

in both

on tables.

document

GRIZZLY consists

the

files;

command file

GRIZZLY commands. Each entry

subpackages

tables

GRIZZLY can be operated

modes.

energy

tables;

which are combinations

from a input

Hence,

tables,

and to

schemes;

data and calculated

procedures

1 through

models

etc.;

using

(write)

on physical

combining

4.

terminal.

from

i.e.,

mix tables

may be read

of

the EOS based

3.

Items

page

to

models.

a common input
scavenged

These

base.

Most

from existing

used by GRIZZLY have been extracted

EOSCRAY8 and PANDA.9 The Thomas-Fermi-Dirac

(TFD) model

for

has been extracted
from CANDIDE.10 The ideal mixture
11
from MIXB.
Models can be evaluated
either
individually

electronic

excitations

scheme has been

taken

or

multifunction

procedures.

supplied

compression

tables12

are easily

All
modified
based

the

on material

to various
EOS with

2

and temperature
obtained

because

grids.

users.
relative

such data.

data specification

and tabulated

models

are tabulated
default

user

of

or user

equation-of-state

individually.
values.

commands. We plan

These values

to have default

are

values

available.

has been made to keep GRIZZLY easy
Even the occasional

on default

Two temperature

when the data base becomes

attempt

Generated
using

are evaluated

data used by GRIZZLY are assigned

by issuing

Every

Models

as part

should

to use in order

be able

to generate

to appeal
a baseline

ease.
EOS tables
Tables

may be written

may also

to

SESAMEfiles

be read and written

for

use in programs

in GRIZZLY data base


formatted

files.

tables or thermodynamic functions
are written
13
which may be read by CURVES to provide a graphics
interface.

to files

Not all

All

displays

of

of GRIZZLY has been adapted

of GRIZZLY which are associated

with

from other

items

codes.

2 through

In fact,

7 represent

the portions

new code devel-

opment.
Table
variable

I-2

describes

the

units

used by GRIZZLY. Note that

used in GRIZZLY is defined

the compression

as

up= L,

o

where p.

is

given

Section

II

discusses

and IV describe

data

Sections

grids

various

grid

include

additive

XII

describes

Section

XIII

generation.
to

details

generation,
Section

strings.

volume,
the various

describes

partial

pressure,

table

operations

XIV discusses

and display
isotherms,

table

and output.

Section

111

and mixtures,

the models

used for

cold

Section

IX describes

the

them.

and ideal
which

mixing

Section

of

data

XVI presents

several

these

Section

used

in EOS

and commands

hugoniots,

XV describes

the

under GRIZZLY.

EOS tables

along

and

schemes,

mix algorithms.

values

describes

X describes

are available

properties

VIII

curve,

compression

Section

XI describes

commands to display

and isochores.

Sections

elements

displaying

thermodynamic

GRIZZLY.

the EOS for

control

Section

commands for

running

respectively.

and the commands which

suppression

the mass density.

of

and VII discuss

table

isentropes,
input

and p is

calculating

commands.

Section

calculate

for

V, VI,

specification

temperature

I-1)

the general

and electronic

nuclear,

(Table

the procedures

respectively.

the

by rhoref

isobars,

commands for

examples

of

EOS

running

GRIZZLY.

II.

GENERALDETAILS

A.

Running GRIZZLY
The executable

obtained

binary

file

from the common file

GRIZ and its

system by using

associated

data

file

GRZDBmay be

the command

MASS GET DIR=/LTE GRIZ GRZDB .
GRIZZLY may be executed
GRIZ I = iname,

using

the CTSS execute

line

P = pname, E = ename / t p.

3


The name of
iname is
If

I.

If

the

terminal

command,

for

after

is

performing

the printed

during

B.

print

routed

echo

The default

file
the

space,

control

command file
all

the TTY after
This

allows

file

is pname.

interactively.

is

transferred

to

does not have an END

the

user

the

for

commands from

to

the

run interactively

The default

for

pname is

P.

to pname.

file
If

a session.

ename. The echo

is

ename is

not specified

file

contains

all

commands

or ename = E, then commands

back to the TTY.

Command File

All

by iname.

setup.

is

the

If

to

processed.

output

output

The name for

are echoed

transferred

the

specified

commands are entered

local

input.

a routine

The name of

entered

in the users

have been

is

TTY (teletype),

interactive

control

command file

command file

iname equals

iname does not exist

the

All

input

Format

GRIZZLY commands have the format

Cname PI Pz P3 ““” /.
The symbol cname is the alphanumeric
parameters

delimited

command name, and the p. are associated
1
The pi may be numeric or alphanumeric depending

by blanks.

on the command. A command parameter
for

that

extend

slash

parameter

over

or by ending

several

lines.

may be defaulted

the

by entering

command prematurely.

Each command must end with

an asterisk

A single

at least

(*)

command may

one blank

and a

(/).
A command file

command must start

is

a collection

of

such

commands on a file.

Each new

For example,

on a new line.

enamel PI P2 P3
P4

I

cname2 pl

Most of
are available
c.
—

Table
Grizzly

Each storage

/

this

manual will

with

describing

the commands which

under GRIZZLY.
Numbers
currently
area

is

are used as parameters

4

be concerned

has storage
identified

area allocated

by a table

on many commands.

for

number i

seven
(1 :

i :

12,000
7).

word tables.
Table

numbers


D.

EOS Evaluation
In general,

the EOS of

P(p,T)

= Pc(p)

+ Pn(p,T)

+ Pe(p,T)

E(p,T)

= Ec(p)

+ En(p,T)

+ Ee(p,T)

A(p,T)

= Ac(p)

+ An(p,T)

+ Ae(p,T)

where P is
density,

the pressure,

p is

curve,

n for

III.

EOS FOR ELEMENTS
Tables

initiates

E is

for

nuclear,

a procedure

which

and electronic

table

table.

Default

are

models

commands prior

curve

tronic

model,

model.

must be set
setting

[see

select

commands are
values

adjusted

to

and VII with

correspond

to

The EOS command format
EOS ic

where

i

is

c
electronic

of

in ie it

/

the cold

curve

the

because

(l)]

it

avoids

cold

curve

table,

them to

may select

t

models

discussed

in Sec.

In addition,

requirements

of each model.

all

data

The data

are included

The energy

and to the reference

a

an elec-

of the EOS command.

The data

by

used to select

model , and MODEto select

number,
is

i

n
the total

designated

A table

unnecessary

is

the nuclear

EOS table

by ic,

in,

temperature

recomputation

NONEwith

Sec.

zero

is

tref.

and it

number,
After

i e the

execution

should

contain

to EOS by specifying

VIII).

of a table

of a particular

table

number.
ie,

may be used as input

The calculation

by specifying

form a total

different

VIII.

command
nuclear

a nuclear

VIII.

for

stands

the EOS command. This

the execution

energy

excitations.

and combines

MODC, MODN, or MODEcommands (see

of the EOS command.
completely

using

a separate

pressure

table

tables

with

free

,

the EOS command, the
values.

terms

is

and i

calculated

electronic

the description

number,

the

table

the Helmholtz
c

thermal

in Sec.

zero

three

temperature,
theSubscript

The user

before

commands are discussed
V, VI,

A is

to the EOS command. The MODCcommand is

to desired

in Sees.

density,

the

Eq.

by combining

,

generates

provided.

MODNto

These

calculated

may be generated

table,

issuing

T is

and e for

elements

is

the energy

the mass density,

cold

cold

a material

This

is

convenient

on successive

contribution

TAB

executions

may be avoided

the MODC, MODN, or MODEcommands.
5

Tables
EOS is

are

executed

generated

on the compression

(see

IX) subject

Sec.

EOS can be used
mixtures.

To use

sponding

Iv.

this

to average

initiates
table,
user

a somewhat crude

method,

values

for

mixtures

a procedure
electronic

the user

for

enters

strings

(Sec.

generating

atomic

existing

when

X).

EOS tables

for

numbers and masses

corre-

the mixture.

which

generates

and total

different

the EOSMXcommand. These
to

desired

command will

values

mixture

set

the

components,

adjusted

to

before

The command format
EOSMXi/

table

contribution,

to

total

The cold

number,

zero

EOS; at

curve

in Sec.

VIII.

All

The

data must

the mixture

composition.

reference

discussed

The MXTURE

density,

in Sec.

the

and number of

VIII.

The energy

pressure

and to the reference

temperature

the cold

curve,

least

calculated

ditive

mixture

volume

the average
electronic

volume mixing
tables

when EOSMXis

are provided.

zero

is

tref.

table

the electronic

i + 1 contains

contribution

NMIX + 2 table

storage

the nuclear

, and table

areas

i + 3

are required

to

i + NMIX + 1 —
< 7, or NMIX —
< 6 - i.

the TFD cold

All

models

nuclear

is

by generating

thermal

table,

MODC, MODN, and MODEcommands prior

weight,

by EOSMXis

match to the mixed TFD cold

MODNfor

Default

curve

the EOSMXcommand. In particular,

define

i + 2 contains

EOSMX, hence

density

issuing

i contains

table

the

execute

cold

.

On completion,

contains

a separate

EOS table.

(NMIX). MXTLJRE
is
to

the EOSMXcommand. The command

commands are discussed

atomic

correspond

using

models by issuing

MXTUREcommand must be issued

6

way for

may be generated

table,

may select

be set

the

to suppression

grid

EOS FOR MIXTURES
Tables

to

in

and temperature

curve

rule.
atom.

for

curve.

that

table

The mixed electronic
for

by MODCwith

The mixed TFD cold

each component

The nuclear

table

specified

each component

is

and then applying

calculated
table

curve

is

is

that

obtained

a high
obtained
the ad-

specified

by

by calculating

and then applying

the additive

rule.
are generated
executed

(Sec.

on the compression
IX) subject

and temperature

to suppression

strings

grids
(Sec.

existing
X).


v.

COLD CURVEMODELS
The cold

the

zero

curve

degree

Kelvin

therm due to zero
addition

to

in

Sec.

Table
A.

in

I-1)

the user
All

below

this

the zero

are included

discussed

in

contribution

degree

Kelvin

in the nuclear

this

a cold

section,

curve.

may be calculated

through

need

to
iso-

model.

there

In

are

These are discussed

directly

by using

the EOS and EOSMXcommands. All

specification

to the specified

of

data

zbar,

abar,

the

models

and rhoref

(see

requirements.

TFD
A Thomas-Fermi-Dirac
TFDC i/

where

i

is

cold

curve

may be generated

table

of

number associated

TFDC, table

i will

with

contain

TFD. The TFD cold

curve

is

are described

in Appendix

xalpha

I-l).

(Table

accurate

calculated

high

cold

curve.

by setting

at very

A. The only

the

the TFD cold

may be used in the EOS and EOSMXprocedure

B.

by using

the

command

,
the

completion

data requirement

Upon

The TFD cold

mode (Table

densities.

curve.

1-1)

curve

equal

to

The TFD calculations

is

the exchange

parameter

CHUG
The CHUGcold

At compressions
is

to

in constructing
models

or

section

in addition

to the electronic

as COLDMX, LJMATCH, MATCH, MATCH2, MXC, PCTAB, and

and XII.B.

commands discussed
discussed

vibrations

commands and options

may aid

XI.B

corresponds
Contributions

lattice

commands such

TFDCMXwhich

here

isotherm.

point

the

specialized

described

used.

the

connect

sion

than clj

region

(Table
the

I-l),
cold

curve

is

the

high

Table

models
I-1)

the

cold

modn2 (see

smoothly

(us-up)

is

to each other.
match formulag

chosen

to reproduce

in terms of a quadratic

curve.

match formula

At compressions
[see

Appendix

greater

B] is

to TFD. The method used in the intermediate
in ReE.

may be generated

14.

The coding

for

fit

used

compres-

CHUGhas been

using

,
output

table

number,

and mnl and mnq specify

mnl and mn2 may be given

Table

curve

given

1

The parameters

joined

the. Lennard-Jones

data is

density

in detail

curve

C~Gimnlmn2/
i

three

velocity

the

is

The CHUGcold

where

(see

velocity-particle

discussed
9
from PANDA.

adapted

of

compressions,
9,14
data.
The shock

shock

shock

than cmat
to

less

consist

At intermediate

experimental
to

curves

1-1 and Sec.

VIII).

any of

the nuclear

model.

&

the values

In addition,

if

possible

the user

for

wishes

and
1
to specify
modn

7


a tabular
number.

nuclear

model,

The nuclear

then mnl may be set

table

must be loaded

and mn~ are not specified
is

obtained

default

with

value

for

mode is

all

fit

parameters

c.

CHUGT

faclj,

parameters
(co,

Sl,

is

convenient

or some other

co,

model is

Sl,

the nuclear

S2) are specified

is

the

used.

curve

mode = CHUG. The

S2, cmat,

model must be set.

using

instead

and xalpha

of

required.

The us-up

shock

the SHKFIT or SHKFITKS command.

that

a table

the quadratic

the shock velocity

are

at a given

fit.

of us,

u
P
inter-

Linear

particle

velocity.

if

the u -u curve for the material
has a phase
SP
structure
which the user wishes to reproduce.

complex

If mnl

The CHUGcold

the setting

same as CHUGexcept

provided

is used to obtain
is

ecoh,
for

curve

(USUP command) points

option

nuclear

table

CHUG.

clj,

The CHUGTcold

polation

at the time of CHUGexecution.

the EOS and EOSMKcommands with

The parameters
In addition,

the default

to TAB and mn2 to the nuclear

This

transition

The command
C~GT i mnl mn2 /
generates

the

CHUGTcold

CHUGcommand (Sec.

curve.

V.B).

All

parameters

The tabulated

us-up

have the same meaning as in the

points

are specified

using

the USUP

or USUPKScommand.
D.

MODMRS1
MODMRS1is

the

first

in GRIZZLY.

The modified

(1)

cold

pressure

bulk

modulus

the

thermal
pressure
adapted

goes

to

the

vanishes

free

at

limit

Morse

15

MODMRS1are determined

density

value

electron

of the modified
for

a given

a given

i

is

the

curve

(bcold)

(rcold)
at that

,

(2)

such that

the cold

density,

and high densities.

potential

iso-

and (3)

the

MODMRS1has been

may be calculated

using

,
associated

command with mode set
The parameters

output

equal

rcold

table

number,

or by using

the EOS or EOSMX

to MODMRS1.

and bcold

are required

for

MODMRS1.

MODMRS2
The modified

pressure
(2)

variations

from EOSCRAY.8

MODMRS1i /

E.

four

Morse parameters

equals

The MODMRS1cold

where

of

the

Morse parameters

at reference
isothermal

density
bulk

for

(rhoref)

modulus

at

MODMRS2are determined
and reference

reference

density

such that

temperature
and reference

(tref)

(1)

the

vanishes,

temperature


equals

a given

limit

value

(bref),

and (3)

goes

the pressure

to

the

free

electron

at high densities.
The MODMRS2cold

curve

may be calculated

using

MODMRS2i null mn2 /
or

by

using

parameters

the EOS or EOSMXcommands with

mode set

❑eaning

on the MODMRS2command have same

The values

tref,

bref,

and nuclear

equal

model

to

MODMRS2.All

as discussed

parameters

are

in Sec.

V.B.

required

by

MODMRS2.
F.

MODMRS3
The modified

pressure
(2)

at reference

the

given

isothermal

value

addition,
curve

Morse parameters
density
bulk

(bref),

the high

connects

MODMRS3are determined

(rhoref)

modulus

and (3)
density

for

at

that

and reference
reference

the

match formula

is

temperature

density

cohesive

such that
(tref)

and temperature

energy

(ecoh)

used to insure

is

that

(1)

the

vanishes,
equals

reproduced.

a
In

the MODMRS3cold

with TFD.

The MODMRS3cold

❑ay be calculated

curve

using

MODMRS3i mnl mn2 /
or by using
eters

the EOS or EOSMXcommands with mode set

have the same meanings
The values

required
G.

tref,

as discussed
cmat,

bref,

in Sec.

xalpha,

equal

to MODMRS3.All

param-

V.B.

and nuclear

model parameters

are

by MODMRS3.

MODMRS4
The modified

conditions
insure

Morse parameters

for

as MODMRS2.In addition,

that

the MODMRS4cold

The MODMRS4cold

curve

curve

MODMRS4are

the

high

connects

may be calculated

determined

density

with

using

match formula

the
is

same

used to

TFD.

using

MODMRS4i mnl mn2 /
or by using
eters

have the same meaning as discussed
The

required

VI.

the EOS or EOSMXcommands with mode set

values

tref,

bref,

cmat,

in Sec.

xalpha,

equal

to MODMRS4.All

param-

V.B.

and nuclear

model

parameters

are

by MODMRS4.

NUCLEARMODELS
The models

equation

of

state

presented

in

from nuclear

this

section

motion.

calculate

Note that

solid

the

contribution

zero-point

lattice

to

the
vibra-

9


tions

are

included

calculated

directly

commands.
zbar,

(see

If

the

refers

via

in

(Table

this

section

I-1)

in

then

involved,
Hence,

and debref

are

the table

by these

models.

All

below

through

the EOS and EOSMX

require

specification

or

usually

addition

a solid

igrun,

to the specified

not

on the

execution.

The default

phase

gamref,

used.

Also,

number associated

calculated

A.

generated

commands discussed

discussed

required.

to

tables

and debref

with

model is

present

in all

compression-temperature
nuclear

is

If

commands discussed

CHARTDwith

of

GIKNUCmodels

are required.

existing

may be

and a Griineisen

the calculated
grid

models

data require-

CHARTD, COWAN,DEBYE, DEBYEC, EINSTN, EINSTC, or

are

is

gamref

the

and rhoref

below)

rameter
3,

Models

abar,

ments.

in

table.

All

igrun

=

below,

i

models

are

at the time of

a virial

pa-

command

match.

CHARTD

The coding for the CHARTDnuclear model
8
code.
This model may be calculated
using

16

has been adapted

from the EOSCRAY

CHARTDi /
or by setting

modnl equal

to CHARTDfor

and EOSCRAY, the Debye integral
B.

is

the EOS and EOSMXprocedures.

calculated

and in Ref.

16 it

is

In GRIZZLY
approximated.

COWAN
The COWANnuclear

model was developed

R. D. Cowan. The coding

for

this

This model ❑ay be calculated

at Los Alamos about

model has been adapted

1957 by

from the EOSCRAYcode.

8

using

COWANi /
or by setting
c.

modnl equal

the EOS and EOSMXprocedures.

DEBYE, DEBYEC, EINSTN, EINSTC, and GIKNUC
These

nuclear

EINSTN compute
EINSTC are
of

to COWANfor

terms

models

versions

included

gas interpolation

extracted

the Debye and Einstein

modified

are

have been

in

formula.

of

solid

from the PANDAcode.g
models

respectively.

DEBYEand EINSTC in which only

the sum over
These models

vibrational

levels.

are calculated

DEBYEand
DEBYECand

a finite

GIKNUCis

number

the solid-

using

DEBYEi /
DEBYECi/
EINSTN i /
EINSTC i /
GIKNUCi /
or by setting

10

modn~ to

the appropriate

value

for

the EOS and EOSMXprocedures.


D.

IDGAS
The ideal

gas formula

is

evaluated

using

IDGAS i /
or by setting
E.

modnl equal

to IDGAS for

the EOS and EOSMXprocedures.

VIRIAL
The virial

procedure
gas

is

match

procedure

used to provide

regions.

A nuclear

has

been

extracted

from PANDA.9 This

a smooth interpolation

table

with

a virial

between

match included

the solid

match
and ideal

may be generated

by

using
VIRIAL i mn /

,

where mn may be CHARTD, COWAN,DEBYE, DEBYEC, EINSTN, EINSTC, or GIKNUC. If
is

not

used

specified,

in

conjunction

and setting

tions

with

a numerical
using

nuclear

model

is

used.

The virial

the EOS and EOSMXcommands by setting

match may be
modn~ to VIRIAL

CHARTD, COWAN,DEBYE, DEBYEC, EINSTN, EINSTC, or GIKNUC.

match requires

for

VII.

default

modn2 to

The virial
taking

the

mn

a match compression

derivative.

the virial

(cvir)

and a step

See the comments in Ref.

size

(dvir)

9 concerning

for

the restric-

match.

ELECTRONICMODEL
The only

bution
A.

to

model

the

currently

equation

of

available

state

in GRIZZLY for

from electronic

calculating

excitations

is

the contri-

the TFD method.

TFD
The coding

the

for

CANDIDEprogram.

which evaluate

the
10

TFD model
This

model

has been adapted
is

discussed

from a modified

in Appendix

A.

version

of

The commands

the TFD model are

TFDC i /
TFDTOT i /

TFDTHMi /

,

where TFDC evaluates
TFDTOT evaluates
to

the cold

the TFD model,

the EOS. The thermal

cold
tions

curve

mode is
uated

subtracted.

in Eq.

for

set

(l).
equal

the

curve

table

average

generated

The thermal

table

by TFDTHMis
is

in Sec.

the thermal

contribution

the TFDTOT table

used for

computed using

TFD. When the EOS command is
atom.

been discussed

and TFDTHMcalculates

The T_FDmodel is
to

(TFDC has already

the electronic

with

V),

the

contribu-

the EOS and EOSMXcommands if
used,

When the EOSMXcommand is

the TFD model is

used,

eval-

the TFD model is

11


evaluated
the

for

each constituent

compression-temperature

subject

to suppression

grids

strings.

TFDTHMcommands are zbar,
for

atom of the mixture.

existing

The only

abar,

the

required

rhoref,

tables

time

of

data for

and xalpha.

are generated

on

command execution
the TFDC, TFDTOT, and

The parameter

tstfd

is

used

TFDTOT and TFDTHM.

VIII.

DATA SPECIFICATION COMMANDS
This

section

required
are

describes

by the models

assigned

default

values.

These

these

the

commands which

discussed
values.

in Sees.

III

are

commands should

to

specify

VII.

prior

to

the

Initially>

commands are

be issued

XIII)

used

through

Data specification

commands. The LIST command (Sec.
A.

at

All

used

data

all

data

to modify

the model computation

may be used to view data settings.

Commands

ABAR abar /
The ABAR command is

used to specify

average

weight

gram atomic

ATOMzbar

version

used

just

example

6 in Sec.

will

be used

to

accessing

all

XVI).

provide

the data base.

BCOLDbcold

to initialize

resets

(see

The default

of an element

or the

abar = O.

GRIZZLY for

data defaults

In future

the ‘best”
The default

and sets

versions

default

calculating

of

values

an element.

the atomic

The

number (zbar)

GRIZZLY, the ATOMcommand

for

the specified

element

by

zbar = O.

/

The BCOLD command is
density

a mixture.

weight

/

The ATOM command is
current

for

the gram atomic

rcold

(see

used

to

specify

the

RCOLD command) along

isothermal

the cold

bulk

curve.

modulus

(Mbar)

The default

bcold

at
= O.

BREFbref/
The BREF command is
and tref
CLJ clj

(see

used to specify

the isothermal

RHOREFand TREF commands).

bulk modulus

The default

bref

(Mbar) at rhoref

= O.

/

The CLJ command is

procedure

is

used to specify

to be applied

the compression

to the cold

curve.

where the Lennard-Jones

The default

clj

match

= 1.

CMATcmat /
The CMATcommand is used to specify
formula

12

is

applied

to the cold

curve.

the compression
The default

where the high

cmat = 1.5

density

match


CVIR cvir

/

The CVIR command is

used

procedure

to nuclear

is

applied

DEBREFdebref
This

used

models.

DEBKELdebref
This

specify

the

models.

compression

The default

where
cvir

the

virial

match

= 1.0.

/

command is

nuclear

to

to

specify

The default

the

debref

reference

Debye temperature

(eV)

used in

= O.

/

command is

equivalent

to DEBREFexcept

that

debref

is

specified

in degrees

Kelvin.
DEBSHKC. c /
This
the

command is
sound

taken
not

speed

c 0( cm/psec)

from an existing

specified.

For

and (J = 1/3;
0.5

used to calculate

0.4

will

/

will

compute

values

of

later

use.

(see

example,

compute
debref

and Poissons

value

DEBSHK0.5

/

will

o
The value

c

temperature

If

c.

is

SHKFIT command) , and a is

with

of debref

a.

compute debref

compute debref

equal
o
and o are not saved.

c

ratio

DEBSHK/ will

debref

with

the Debye reference

c.

using

= 0.5,

value

The calculated

set

to 1/3

by using

if

it

is

it

is

from the current
u = 1/3;

c.

DEBSHK

and DEBSHK* 0.4

and ~ = 0.4.

value

from

not specified

= 0.5,

and a = 0.4;

to the current

may be viewed

c.

(debref)

of debref

/

The entered

is

stored

for

the LIST / command.

DEBSHKKScoo/
This

command is

DVIR dvir
This

command is

This
value

for

to

the virial

command is
for

that

c.

is

specified

in

km/see.

specify

the

match.

The default

spacing

used

The spacing
value

for

is

dvir

to

calculate

expressed
is

numerical

as a fraction

of

the

.001.

/

ecoh

ECOHKCecoh
This

used

match density.

ECOHecoh

to DEBSHKexcept

/

derivatives
virial

equivalent

used
is

to

specify

the

cohesive

energy

(Mbar*cm3/g).

The default

O.

/

command is

equivalent

to ECOHexcept

that

ecoh

is

specified

in

kcal/mole.

EPSMIX epsmix /
This

command is

used to specify

The default

value

FACLJ faclj

/

for

epsmix

is

the accuracy
-6
10 .

criteria

for

additive

volume mixing.

13


This

command is

formula.

for

This

is

fied,

the

specify

the

slope

This

of

is

used

in

the Lennard-Jones

match

1.

the reference

of

Ref.

the

us-u

is

used

value

command is

Griineisen

parameter.

The default

9 to calculate
curve

P

(see

similar

the reference

S1 and parameter

SHKFIT command).

If

Griineisen

ft.

If

S1 is

not

ft

is

not speci-

to DEBSHK.

/

This

command is used to specify

eter

as a function

of

faclj

formulas

current

O is used.

IGRUN igrun

to

exponent

O.

from the

specified,

for

the

/

command uses

parameter

value

used

gamref

GAMSHKS1 ft

specify

/

command is

value

to

The default

GAMREFgamref
This

used

the method for

of density.

The following

calculating

table

the Griineisen

param-

the possible

values

describes

igrun.

igrun

type

1

Chart-D8’16

2

SESAME9

3

Cowan8

4
5

pr = constant
l/3r

= constant
P

6

r = constant

Note

that

debref.

the

igrun

The default

= 3 option
value

for

does
igrun

not
is

require

specification

of

gamref

and

3.

MODCmode /
This
are

command is

used

to

specify

the cold

curve

model.

Possible

values

CHUG, CHUGT, MODMRS1,MODMRS2,MODMRS3,MODMRS4,and TFD (See Sec.

addition,
supply

for
a cold

contribution.

the EOS command only , mode may be set
curve

table,

The default

or mode may be set
value

for

mode is

to TAB if

for

mode

V).

In

the user wishes

to NONEto neglect

the cold

to

curve

CHUG.

MODNmodnl modn2 /
This

command is used to specify

and modn2 combination

14

are given

the nuclear

model.

in the following

Possible
table.

values

for

the modnl


modn
1

modn
2

COWAN
CHARTD
DEBYE
DEBYEC
GIKNUC
EINSTN
EINSTC

IDGAS
VIRIAL

COWAN

VIRIAL

CHARTD

VIRIAL

DEBYE

VIRIAL

DEBYEC

VIRIAL

GIKNUC

VIRIAL

EINSTN

VIRIAL

EINSTC

In addition,

wishes

for

to

nuclear

supply

model.

the EOS commands only,
a nuclear

table,

The default

modnl may be set

or modn~ may be set

values

for

to TAB if

to NONE to

modnl and modn2 are

the user
omit

the

VIRIAL and CHARTD,

respectively.
MODEmode /
This

command is

mode is

used

to

TFD. In addition,

the

user

to

neglect

wishes
the

to supply

specify
for

the

electronic

contribution.

is

parameters
and solid

in

number fractions

or

The possible

value

value

The parameter
input

is

for

mode is

tables

describing

completion

of MXTURE.These tables

the mixture

are

may be viewed

saved
using

TFD.

for

further

‘

to N if

fractions.

z.,
a., and r. are the fraction,
atomic number, atomic
1
1
1
density
for mixture component i. The parameters zbar, abar,
of

to NONE

nw may be set

in weight

for

to TAB if

or mode may be set

xi,

and a set

RCOLDrcold

to W if

table

The default

‘Tmnwxl
‘lal
‘lx2z2a2
‘2 ““” ‘
This command is used to specify
a mixture.
input

model.

the EOS command only , mode may be set

a thermal

electronic

electronic

The
weight,
rhoref,

use upon

the LIST command.

/

15


The RCOLD command is
curve.

The default

RHOREFrhoref

used

rcold

to

specify

equals

O.

the

zero

pressure

density

the reference

density

(see

for

O.

TREF command). The default

command is
formula

u

Since

used

to

given

is

c.

+ ‘I”p

+ ‘2”p

and u are
s
P
dimensionless,

s~ITKs

are c.
C.

the fit

to the u -u
SP

curve

for

a material.

The

“

required

in units

of

and s z has units

cm/psec,

c.

of psec/cm.

has the units

The default

of

values

cm/psec,
for

these

= 51 = 52 = O.

S1 S2/

command is

km/see

specify

by

u

equivalent

to SHKYIT except

that

fit

parameters

are specified

in

units.

TREF tref
This

/

command is

value

for

tref

TREFKELtref
This

rhoref

tref

2

=

s

is

is
‘1
parameters

This

value

at temperature

S2 /

S~ITCoS1

fit

the cold

/

The RHOREFcommand is used to specify

This

for

used
is

to

specify

the

room temperature

reference

temperature

or 0.025692

(eV).

The default

eV.

/

command is

equivalent

to TREF except

that

tref

is

specified

in

degrees

Kelvin.
TSTFD tstfd
This

/

command is

used

energies

are

entropy,

and T ~ tstfd.

results

at

substituted

specify

the

by

TS,

at

low

1/2

temperature
where

The substitution

low temperatures.

approximate
atomic

to

is

The substitution

densities.

number. The default

T is

If

value

tstfd
for

tstfd

is

(eV)
the

used

to

is

exact

below

temperature,
eliminate
at

O, a default
is

which

high

is

the
S is

noisy

the

energy

densities

chosen

TFD

based

and
on

O.

USEALL i /
This

command is a combination

of USEZ, USEC, and USET (see

Sec.

IX).

USEZ i /
This
values

16

command is
stored

used

in table

to
i.

load

the values

of

zbar,

abar,

and rhoref

from the


usuP

u

‘Pl

u

s~ ‘p2

S2 “- ./

This

command is used to specify

used

to

calculate

shock

a tabulated

velocities

us-u

between

curve.

P

table

points.

❑ust

u -u
points
allowed is twenty. All pairs
SP
creasing
u . No shock table
exists
until
P
velocities
are given in units of cm/psec.

Linear

interpolation

is

The maximum number of

be specified

in

a USUP command is

order

of

executed.

inAll

U
USUPKSU
UP2 u S2 . . . /
PI s~

This

command is

XALPHAxalpha
This

equivalent

value

ZBAR zbar

used

for

to

specify

xalpha

is

the

is

IX.

COMPRESSION
AND TEMPERATURE
GRIDS

A.

General

specified

subject

to

the

obtained

default

by the

is

appropriate

IX-2.
These

grids

task

suppression

of

which

specifying
IX-1,

Commands are also

the TFD model.

The default

compression

Grid Manipulation

the compression

The

value

for

string

should

model

(see

are

is

Sec.

read

is

calculated

X).

The density

so the user

and temperature

rhoref.

The default

temperature

IX.B.

is

grid

may construct

also
points

Initially

most applications.

eliminated.

in Sec.

at the time

from the GRZDB file.
for

and the default
provided

existing

by the parameter

be suitable

a grid

grids

and temperature

These
Hence,

compression
is presented
alternative

The LIST command may be used

grids.

Commands
all

commands starting

grid , and all

the temperature

the mass density

a given

grids

commands are described

section

at

the compressions

in Table

to view the existing

with

for

number.

and temperature

and temperature

purpose

presented

In this

compression

by multiplying

cumbersome

in Table

B.

atomic

calculated

The mesh at which

compression

are general

meshes.

the average

in GRIZZLY are

command execution.

grid

parameter

O.

The models

the

in km/see.

/

zbar

are

are entered

2/3.

command is used to specify

of

velocities

exchange

This

points

that

/

command is

default

to USUP except

with

commands starting

the letter
with

C are associated

the letter

with

T are associated

grid.

17


TSUP k tl

t;

L2 t;

... /

These commands construct
(see
if

Tables

IX-1

k equals

point

is

and IX-2).

1 all

used,

compression

default

etc.

on suppressing

The parameter
points

The parameters
space,

k is

q;,

of the default

a sparsing

are used,

f’li,

portions

if

ti,

t;

respectively,

factor,

k equals
specify

for

2 every
ranges

grid

example,

other

grid

of values

in

to be suppressed.

/

‘Gm ‘1 ‘2 ‘“” /
These commands allow
compression

based

grid

and temperature

CGRI)ql r12 ““”

ified

grids

points

in ascending

the

user

and the

ti

to

specify

the grid

are temperature

points

points.

directly.

The points

The t’I. are
1
must be spec-

order.

CLIN n t’ll rln /
TLIN n t-l tn /
These

commands allow

the

points.

The parameter

limits,

and t,

and t-

user

n is

to

construct

grids

the number of points,

are the temperature

based

on a linear

spacing

of

rll and tln are the compression

limits.

J.i

CLOGn nl nn j
TLOG n tl
These
of

tn /

commands allow

the user

The parameters

points.

to construct

n,

ql fln$ tl,

grids

based

on a logarithmic

spacing

and tn have the same meaning as in the

CLIN and TLIN commands.
CGRDArll ~2 ““”

/

‘GmA ‘1 ‘2 “-. ‘
These commands allow
The q i are

the

the

user

compression

to add the specified

values

and the ti

points

to the current

are the temperature

values

grid.
to be

added to the grid.
CLINA n ql qn /
TLINA n tl
These
current

tn /

commands allow
grid.

These

to

n is

the compression

add a linearly
the

spaced

number of points

and temperature

set

of

points

to the

to be added and fll,

limits,

t’ln,

respectively.

tn /

commands have

have logarithmic

18

user

The parameter

and t n specify
‘1’
CLOGAn ql tln /
TLOGAn tl

the

the

spacing.

same meaning as CLINA and TLINA except

that

the points


USEC i /
USET i /
These commands are used to specify
compression

grid

from table

x.

SUPPRESSION

A.

General
Some of

the physical

of

compressions

is

used to eliminate

Allowance

is

also

or

group

read

from

the

of

models

Each

to be suppressed.

commands (see
sparsing

Suppression

below).
factor

strings

commands which
sion

of data

B.

Suppression
This

strings

pression

All
string

string

string

(MIX).

sparsing

There
the

point

from table

i.

for

controls

a particular

string

factors

to calculation.
model.

which

is

of

by issuing

compressions
of

grid

by applying

(see

Sec.

the LIST command (see

Sec.

are discussed

X.B.;

discussed

in Sec.

grid

the appropriate

determined

the current

For each
initially

and ranges

model is

to

strings

is

a particular

may be altered

ranges

Grid suppression

the suppression

sparsing

the wide range

model prior

a suppression

by using

cold

the

commands which

are

four

curve

(COLD). All

k are

grid

in Sec.

IX).

XIII).

The

suppres-

X.C.

Commands

groups

models

the nuclear

mixing

The TFD model is

second

for

tables

(NUC). All

factors

means every

These values

describes

strings.

a particular

contains

suppression

Control

the

the temperature

the grids

and suppression

control

exist.

for

Each string
string

USEC sets

need to be considered.

exists

may be viewed

section

suppression

there

The grid

in existing

suppression

which

sparsing

GRZDB file.

tables.

used by GRIZZLY do not work over

regions

made for

and temperatures.

the

models

trouble

from existing

and USET sets

and temperatures

model

values

i,

the grids

models

subject

defined
is used,

such

of

are

the

user

models

for

which

subject

models
are

to its
that

allow

to

to

k = 1 indicates

k = j means every

jth

to a single

string

is

sup-

suppression
(TFD).

no sparsing,
point

the

compression

a single

own suppression

alter

suppression

a single

are subject

subject

to

The

k = 2

used.

KCOLDk /
KCMIX k /
KCNUCk /
KCTFD k /
These
for

commands control

cold

curve

models,

the

sparsing

KCMIX controls

of

compressions.
the

sparsing

KCCOLDcontrols
for

mixture

sparsing

models,

KCNUC

19


controls

the

for

The parameter

TFD model.
all

sparsing

compression

nuclear
k is

sparsing

and KCTFD controls

models,

the

sparsing

factor.

sparsing

The default

value

for
is

the

1 for

factors.

KTMIX k /
KTNUCk /
KTTFD k /
These commands control
sparsing

for

the sparsing

mixture,

the sparsing

factor.

nuclear,
The default

of

temperatures.

and TFD models,
value

is

KTMIX, KTNUC, KTTFD control
The parameter

respectively.

1 for

all

temperature

sparsing

k is

factors.

r-l; /
q~ r-l; /
f12 r-l; /

SCMIX ql ~; t12
‘Cwc

q~ q;

SCTFD ql qi

commands control

These

associated

the parameters

SCCOLD, SCMIX, SCNUC, and SCTFD control
nuclear,

should

value

be entered

respectively.

suppression

compression
for

cold

suppression.

curve,

mixture,

q. and q ~ (i = 1,2) define
1
lower and upper limits,
respectively,
for suppression
region i. The default
-lo
An asterisk
values for all models are tll = -1, ~; = 10
, Q2 = -1, and q; = -1.
(*)

and TFD models,

with

in any field

The parameters

for

which

the

user

wishes

the associated

to remain unchanged.

STMIX tl

ti

t2 t;

/

t’ t
1 1 2t;’
STTFD tl ti t2 t;

/

STNUCt

These

commands control

the parameters

STMIX, STNLJC,and STTFD control
respectively.

associated

suppression

for

with
mixture,

temperature
nuclear,

suppression.
and TFD models,

t. and t ~ (i =1,2) define lower and upper limits,
1
value for all ti and t; is
respectively,
for suppression region i. The default
-4
and t’ = 0.2499. An asterisk
(*)
-1, except for the TFD model where tl = 10
1
should be entered in any field
for which the user wishes the associated
value to
The parameters

remain unchanged.
c.

Table

Suppression

The user
data

or

for

may sparse

other

reasons.

command has the format
SUP il

20

i2 /

.

and suppress
This

points

operation

of

an existing

is performed

E(IS to remove bad

by the SUP command. This


The SUP command suppresses
pressed)

table

mass density

Suppression

i2.

commands prior

data

on table
conditions

the

resultant

are imposed by issuing

Note that

to SUP execution.

and creates

il

this

type

of

(sup-

the following

suppression

is based

on

and not compression.

KRTAB k /
KTTAB k /
These

commands are used to specify

respectively,

for

table

SRTAB rl

r;

r2 r;

/

STTAB tl

t;

t2 t;

/

These

commands are

regions,

suppression.

used

respectively,

to

for

upper

bounds,

define

lower

and upper

default

value

for

should

table

and temperature

The default

specify

the

density

temperature

value

density

suppression.

for

respectively,

be entered

the density

for

k is

suppression

and r;

respectively,

suppression

define

in region

i.

for

factors

1.

and temperature

The ri

bounds,

sparsing

lower

The ti

region

and

and t;

i.

The

ti, and t: is -1 (no suppression).
An asterisk
(*)
r., r!
1
1’

in any field
for which the user wishes the associated
value to

all

remain unchanged.

XI.

MIXTURES

A.

General
The

additive

available
schemes

in

GRIZZLY. These

volume

schemes

procedure

MXTUREcommand).

mixing,

and partial

ideal,

are

pressure

discussed

may be used in commands where the user

The additive
(see

volume,

and Sec.

XI.C

Sec.

is

XI.B.

discusses

specifies

utility

the

C. All

in Appendix

used when mixing
discusses

schemes

mixing

are
three

the constituent

involves

specified

commands associated

commands available

for

tables.
mixtures

with

specified

table
mix-

tures.
B.

Table

Mixing

‘WIX ‘w ‘1 ‘1
IDMIX nw il xl

Commands

‘2 ‘2 ““” i/

i2 x2 . . . i /

‘PMIX ‘w ‘1 ‘1 ‘2 ‘2 ““” i/
These commands apply the
tables
the

and create

additive

The parameter

corresponding

a mixed EOS table.

volume,

ideal,

nw can be set

schemes

to

the

specified

The commands AVMIX, IDMIX, and PPMIX apply

and partial
to N if

mixing

pressure

number fractions

mixing

schemes,

are input

respectively.

or to W if

weight

21


fractions

are input.

The ij’s

are table

numbers for

mixture

component

‘s are number or weight fractions
depending on the value
‘j
i specifies
the output “mixed” table number. All tables ij
to

command execution.

further

addition

in

mixture

is

defined

must be loaded

numbers and fractions

using

to the EOSMXcommand (see

operate

this

using

table

of nw. The parameter
prior

are not saved

for

Mixtures

A specified

which

that

and the

use.

Specified

c.

Note

j,

on specified

section.
the

mixtures

The definition

IV),

several

other

are available.

of

LIST command. In all

of mixture

Sec.

the MXTUREcommand (see

the current

Sec.

VIII).

miscellaneous

In

commands

These commands are presented
specified

the command discussed

mixture

below,

may be viewed

NMIX is

the number

components.

COLDMXi mc mnl mn2 /
This

command generates

The parameter

i specifies

NMIX + 1 table

areas

the “mixed”

starting

used and any data in these
The parameters

and nuclear

mc, mnl,

models.

curve

a mixed cold

at

tables

using

cold

table

curve

i;

will

these

table

hence,

parameters

i through

not specified,

IV.

command uses
i + NMIX are

upon completion

be used to specify

are

in Sec.

number. This

table

be overstored

and mn2 may optionally

If

the method described

of COLDMX.

the cold

the default

curve

models

are used.
ELECMXi me /
This

command calculates

scribed

in

Sec.

command requires
i + ~IX
of

IV.

a mixed

The parameter

NMIX + 1 table

electronic

i

specifies

areas

starting

are used and any data in these

ELECMX. The parameter

model;

thermal

if

it

is not specified,

the

the default

‘mixedN

at table

tables

me may optionally

table

will

i;

the method de-

table
hence,

overstored

be

be used

using

to

number.
table

The

i through

upon completion

specify

the electronic

model is used.

MXi/
MXC i /
These
tables,
are

commands perform
respectively.

stored

component
TFDCMXi /
TFDMXi /

22

into

Tables

table

1, table

additive
i

volume
through

i + NMIX. Table

i + 1 is

mixing

of

EOS tables

and cold

i + NMIX - 1 are mixed,
i

and the results

is assumed to be loaded

assumed to be loaded

with

data

for

curve

with

data

component

for

2, etc.