Users manual for GRIZZLY

,,, , ,, ,, L , ,, - :*.6~: .- - ,- ,4 - * ,, ,,.7., ‘~6~~1a~~S,0SA,amO LosAlamos NationalLaboratory AnMtlrnsatlvaActJorr/Eqrrat oPfXXtlldtyEntpbyas Thisworkwassupportedby theUS Departmentof Energy,Offke of BasicEnergy Sciences Preparedby VickieMontoya,GroupT-4 DISCLAIMER Tlsiareportwaspreparedasanaccountof worksponsoredbyan qmscyof the UnitedStxtesCoverrsrnent Neitherthe UnitedStat= Govermnent noranyagencythereof,rIJranyof theiremployees,makaany warranty,expressor implied,or assumesanylegalliabilityor responsibility forthe accuracy,mmpletenesa, or usefuhreas of anyinformation,apparatus,product,or processdisclosed,or representsthat itausewotdd notinfringe@ately ownedrights Referencehereinto anyspecitlccommercialproduct,process,or serviceby tradename,rrademark,marrufacturer, or othenviae,doesnot necsarif y cmaatituteor implyMa endorsement,recommendation, or favoringbythe UnitedStata Government or anyagencythereof The tiewaandopinioNof authorsexpreswdhereiardonot neuxarifystateor reflectthoseof the United StatesCawrrsnentor anyagencythereof LA-10244-M UC-32 and 34 Issued: September 1984 User% Manual for GRIZZLY Joseph Abdallah, Jr .— ~- — — -— s - - &— — - ~ k.? , —: - , - : ,.= -.,.- ,., , , -: — -., n 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 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 contributions calculate produce tables; perform table density scaling, to operations, specify data to be used in calculating display input read execute in various tables from (to) 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 through models etc.; using (write) on physical combining terminal from i.e., mix tables may be read of the EOS based 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 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 through In fact, 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 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 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 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 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 + contains contribution NMIX + table storage the nuclear , and table areas i + are required to i + NMIX + — < 7, or NMIX — < - 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 + 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 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 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 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 to specify modn 16Q I I I 11 12 13 I I 140 - 120 $ 100 a) 80 Cn m 60 ~ a 40 20 10 p ( g/cm3 14 15 16 ) Figure 16-3-12 Comparison of the calculated silver hugoniot (solid line) of example with experiment (Ref 18) (squares).Pressure is plotted versus mass density ,~~1~ I=I,=u~F.=FE,=n, ’” 1[1 ~.,: fTl-lP= I.j1 ~ ‘;.IIldl:;; l.:~:~1 ;: 1~.’