Special Topics in Materials Science
Special Topics in Materials Science MSE 4592
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This 36 page Class Notes was uploaded by Jamison Kirlin on Monday September 21, 2015. The Class Notes belongs to MSE 4592 at University of Virginia taught by Leonid Zhigilei in Fall. Since its upload, it has received 29 views. For similar materials see /class/209591/mse-4592-university-of-virginia in Materials Science Engineering at University of Virginia.
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Date Created: 09/21/15
Data analysis for different types of simulations We may be interested in Equilibrium properties of the model system Structure and properties of the system in a metastable state Dynamic processes in the system far from equilibrium Issues relevant to the analysis of the results of atomiclevel simulations Equilibration Deborah number statistical errors Visual analysis of simulation results Energy potential kinetic total temperature Finding the melting temperature coexistence simulations Calculation of the equation of state of the model material Pressure atomiclevel stresses separate set of handouts Time and space velocity and density correlations separate set of handouts 3995WN Mean square displacement diffusion separate set of handouts University of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Equilibration System is out of stable or metastable equilibrium after 1 We change a parameter of the simulation or 2 State of the system changes spontaneously eg as a result of a phase transformation During equilibration a physical quantity A often approaches is equilibrium value A0 as At A0 BeXp At is a physical quantity averaged over a short time to get rid of fluctuations but not of longterm drift This drift is described by the relaxation time 1 The ratio of the relaxation time I to the observation time tmax is called the Deborah number LATTICE ENERGY IiNE DENsri p03 W Lattice density vs density for StillingerWeber potential for Si PRB 31 5262 1985 University of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Equilibration At A0 B eXp gt For short I we just wait for equilibration and start collecting data for equilibrium parameters of the system gt For very long relaxation times MD is not appropriate technique gt For intermediate case we can estimate A0 even if we can not reach it Sometimes nding t is of interest by itself In many cases we do not want to have equilibrium it is our purpose to study active nonequilibrium processes University of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Measuring parameters of the system in MD simulations 1 Express an observable quantity as a function of the positions and velocities At fritvit 2 Perform time averaging over the simulated trajectory Nsteps ltAgt ZAm steps start tZNStart 2 The variance of the mean for M independent measurements is 32 A w Where the variance is 62 A i ZltAm ltA2gt ltAgt2 Usually in simulations the measurements are not independent and this expression underestimates the variance the effective number of independent measurements is less than M Parameters that can be measured energy potential kinetic total T P V University of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei University of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei J Phys Condens Matter 1 Atomic configurations from NID simulations by E H Brandt 10002 1989 y 9 1 Visual analysis of the simulation results with atomic resolution Looking at a big picture in largescale simulations Simulation of Laser Ablation L V Zhigilei Appl Phys A 76 339350 2003 httpwwwfacultyvirginiaeduCompMatablationanimations Crack propagation in Graphine A Omeltchenko J Yu R K Kalia and P Vashishta Phys Rev Lett 78 214872151 1997 University of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Energy calculation Potential energy per atom is usually computed together With forces 1 N 1 N N Pa FE Pia EX 2 U0 r1 0 r10 1 11 121 P1 for twobody interactions implemented in F pairfamp Temper f Kinetic energy per atom is usually computed Within the integrator N Kt miviz t implemented in N0rd5famp Temperj i1 Total energy per atom Et Pt Kt implemented in T emper f Temperature Equipartition of energy the average energy of every quadratic term in the energy expression for classical system has the same value 12 kT For a simple 3D 2 Kt 3 3kB Thermal potential energy ltPtgt PT 0 z Kt EkBT implemented in Temperf University of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei onecomponent system we have Kt z ngT T m What is the use of energy calculation gt Check of the total energy conservation gt Energy ow om kinetic to potential energy can indicate the occurrence of a phase transition in the system gt A jump in the caloric curve ET points to the rst order phase transition Example melting With a jump corresponding to the latent heat of melting gt In systems far om equilibrium analysis of the energy owredistribution can give useful information gt A detailed atomiclevel analysis of energyperatom in a staticquenched con guration can help to identify defects and analyze the structure University of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Analysis of energyperatom MD simulation of a Cu surface under 1 keV Ar bombardment Color code shows the average kinetic energy around the atoms purple molten zone Figure by H M Urbassek from httpwwwphysikunikldeurbassek ingle Ehase QB Stmcture of grain boundaries in diamond gig f Color shows atoms with high potential energy tfptt 39 lt39 Figure by Shenderova and Brenner from I LL LE 1 httpwwwmsencsueduCompMatSci Mesoscopic View at energy distribution 1 billion atoms MD with LennardJones interaction potential Figure by F Abraham et al from httpWww 211112an ihm J 39 A r r m 27 Introduction to Atomistic Simulations Leonid Zhigilei Evolution of the energy distribution in simulations far from equilibrium E 39 E I en E 5393 ID ID E E I quotI e we a we ID ID 5 E E 1539I E 15II I I l l E J u we 7 7 if 5 em 7 El El Free Eleur39lrj er He nreflee r39lg Eeunder eel eat en en en en me 2c M en en 1cm Tlme p5 Tlrne p5 Tetel Energy per Meleeule elf DIME Energy eenmui plate fer ee mil Lenre eethlg bmmder endit39len 5113111in at the bettem ref 1311 Wm m ee Energy development in a target irradiated by a short laser pulse Energy is averaged over layers of material at different depths under the surface for different times Jump in energy indication of the onset of structural changes 470 o g o gt 490 o 35 0 2 DJ J 0 s p O o z o g o a O o A 530 1 39 I 1 IZOO I400 l600 IBOO 2000 TEMPERATURE K Temperature variation of potential energy per atom in a model bicrystal MD simulation at constant pressure by T Kwok P S Ho and S Yip Phys Rev B 2953541984 University of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Temperature and velocities At equilibrium velocity distribution is MaxwellBoltzmann y 2 2 2 2 mv v v dN7T2H1T eX dedvyde 7c ltv2gt 3kBTm If system is not at equilibrium it is often difficult to separate different contributions to the kinetic energy and to de ne temperature University of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei If system is not at equilibrium it is dif cult to separate different contributions to the kinetic energy and to de ne temperature Example Acoustic emissions in a 2D simulation of fracture Figure by Holian and Ravelo Phys Rev B51 11275 1995 Atoms are colored by velocity relative to the leftto right local expansion velocity Which causes the crack to advance from the bottom up Velocities of atoms in this snapshot cannot be directly related to the temperature University of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei If system is not at equilibrium it is difficult to separate different contributions to the kinetic energy and to define temperature Example Snapshots from a MD simulation of laser ablation We can not de ne T in the equilibrium sense for this system but we still can get information on the energy associated with thermal motion in the ejected plume by considering velocity components that are parallel to the surface of the irradiated sample and do not have contribution from the kinetic energy of material ow in the direction normal to the surface Dummz mm 1 mm Sudan nm un p5 snaps J pi 7m p5 University of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Melting in MD simulations In an MD simulation with 3D periodic boundary conditions there are no possibilities for heterogeneous nucleation of the liquid phase and the crystal can be signi cantly up to 203 0 overheated above the melting point of the material Solidtoliquid transition in this case corresponds to the maximum possible overheating of the crystal When the initiation of the melting process takes just tens of picoseconds Solid to liquid transition can be identi ed om Visual inspection of the snapshots om the simulation Energy ow om kinetic to potential energy latent heat of melting Jump in the temperature dependence of the total and potential energy Sharp increase of the diffusion coef cient Changes in the radial distribution mction VVVVVV Jump in pressure in constantvolume simulation University of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Heterogeneous melting by propagation of the liquidcrystal interface from external surfaces In real systems and in MD simulations melting starts from free surfaces and defects at temperatures signi cantly lower than the temperature at which an infinite perfect crystal melts For solidliquidvapor interfaces typically 75 1 d39VZ P0 gt y5 lid39Liq id yLiWid39VaPm Therefore no superheating is required for nucleation of a liquid layer at the surface Melting of small atomic clusters a crosssection through the center of the cluster is shown simulations by J Sethna Cornell University University of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Melting temperature from liquidcrystal coexistence simulations 0 A system of coexisting liquid and solid phases is allowed to evolve while the energy of the system is conserved If T gt Tm initially part of the solid phase melts consuming latent heat of melting and reducing the temperature If T gt Tm initially crystallization of a part of the system leads to the T1517K m P146GPa temperature evolution toward the equilibrium melting temperature from below T1579K P31ZGF a Simulations can be repeated at different pressures to determine the pressure dependence of the melting temperature Simulations for EAM Ni by Dmitri Ivanov Phys Rev B 68 064114 2003 University of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Thermodynamics of laser melting 2600 2400 2200 2000 1800 1600 Temperature K 1400 1200 1000 43L 6P m GPa Can we relate these results to the Clapeyron equation dP ASm AHm dT mAVmTAVm Pressure GPa crystal liquid coexistence simulations 5 0 5 10 University of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Thermodynamic parameters of the model material I 135 39 Ni P 0 GPa 39 13 i at 39 39gt AVm E 125 4 IIqUId 3 12 cryStal Volume coef cient of E thermal expansion g 115 1 av I 11 V 6T P I I I I I I 1000 1500 2000 Temperature K MD simulation for EAM Ni at constant pressure With 3D periodic boundary conditions Phys Rev B 68 064114 2003 University of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Thermodynamic parameters of the model material 11 4 GPa 13 crystal 0 GPa m 125 2 4 GPa g 2 8 GPa 8 115 12 GPa D E 3 a 11 gt 105 10 I I I 0 500 1000 1500 2000 2500 b Temperature K Performin sim lations at different ress res g 1 P u 0L 0IT P one can nd the pressure dependence of X2 University of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Thermodynamic parameters of the model material 111 37 39 43 Internal energy per atom eV 44 38 4 41 42 latent heat of melting AHm AUm PAVm i NiPOGPa AHm T In liquid AS In Heat capacity gt CP aHaTP HUPV 1500 I 1 000 2000 Temperature K I 500 MD simulation for EAM Ni at constant pressure with 3D periodic boundary conditions Phys Rev B 68 064114 2003 University of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Thermodynamic parameters of the model material IV 37 8 GPa O 38 crystal 39 Internal energy per atom eV L 42 43 44 I I I I I I I I I I 0 500 1000 1500 2000 2500 b Temperature K Performing simulations at different pressures CP CP T P we can nd the pressure dependence of Cp University of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei MSE627 MD code M 39 f am Commonh Parametersh Initial Setup Reading the data OpenFilesf ReadFilesf SetInitf Writelnitf EtabSWf Eftabpairf Velf SetQuenchf Molecular Dynamics Nord5f Fpairf FSWf Forcesf NbListf Quenchf Temperf Heatingf Gatherf Swritef Impactf Clean up after the MD loop Writing data to disc SetEndf SetQuenchf WriteEndf Univ of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei MSE 627 References on Molecular Dynamics simulation technique 1 M P Allen D J Tildesley Computer Simulation of Liquids Clarendon Press Oxford 1990 Call number QC 1452 A43 1990 or QC1452 A43 1987 D Frenkel B Smit Understanding Molecular Simulation from Algorithms to Applications Academic Press San Diego 1996 Call number QD461 F86 1996 Dierk Raabe Computational materials science the simulation of materials microstructures and properties WileyVCH Weinheim 1998 Call number TA4036 R23 1998 W G Hoover Computational statistical mechanics Elsevier Amsterdam New York 1991 Call number QC 1748H66 1991 K Binder Monte Carlo and molecular dynamics simulations in polymer sciences Oxford University Press Oxford New York 1995 Call number QD 3819 E4 M66 1995 M Metcalf and J Reid Fortran 9095 explained Oxford University Press Oxford New York 1999 Call number QA7673 F28 M49 1999 Univ of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Listing of MSE627MD code Mainf page 1 of 5 Molecular Dynamic Code for use in MSE627 course Supports multicomponent systems periodic free and rigid boundary conditions LennardJ ones potential other potentials can be added as needed PROGRAM MD INCLUDE commonh INTEGER S UNITS LENGTH 1A TIIVIE lpsec MASS 1amu 166057D27 Kg TEMPERATURE K ENERGY 10364381DO4 eV 166057D23 J I All inpquutput files that you use should be listed in file mdrc UNIT 10 NAlIES OF INPUTOUTPUT FILES mdrc READ UNIT 12 EXTERNAL IMPACT PARAMETERS READ UNIT 13 SEEDS FOR THE RUNDOM NUIVIB GENERATOR READ amp WRITE UNIT 14 INPUT DATA MATERIAL AND RUN PARAlVIETERS READ UNIT 15 INPUT COORDINATES AND VELOCITIES READ UNIT 16 OUTPUT COORDINATES AND VELOCITIES WRITE UNIT 17 OUTPUT FILE ENERGY PER ATOMTEIIP etc WRITE UNIT 18 FILE FOR MAKING SNAPSHOTS COORDINATES WRITE UNIT 111 FORCE amp ENERGY TABLES ONLY FOR TESTING WRITE Univ of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Listing of MSE627MD code Mainf page 2 of 5 NAN is total number of particles Ntype is the number of particle types NpotsNtypeNtypel2 is number of types of particle pairs For example for Ntype3 Npots6 and for molecules I of type Ktypel and J of type KtypeJ UindeX is defined as KTYPEJ lNtype Z g L M 1 3 6 IJindeXKtypelKtypeJ lNpots g N 3 2 5 E m 6 5 4 E History variable defines properties of the particle other than its type KHISTJ1 full dynamics KHISTJ2 temperature control KHISTJ3 rigid KHISTJ4 analytic constraints dynamic boundary character8 openf real8 wclst wclend cpust cpuend mclock and rtc are XL Fortran functions that return CPU and Wall clock time If your compiler does not support this functions you can just comment them out cpustmclock wclstrtc Open and read the namelist datafile openf mdrc CALL OpenFilesopenf CALL ReadFiles reading input files Univ of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Listing of MSE627MD code Mainf page 3 of 5 NTYPEl Number of particle types NpotsNtypeNtypel2 Number of types of particle pairs Create energies amp forces tables Pair potentials and forces are tabulated IFKEYBSEQO Then CALL EFlLJlll ArAr ELSEIF KEYBSEQ1 Then CALL EF1SW111 Si CALL EF1SW222 Ge CALL EF1SW312 Si Ge ELSE Print quotKEYBSquotKEYBSquot is not defined Program will stopquot Stop ENDIF CALL SetInitDENSMDENSN defining some initial parameters CALL WriteInitDENSMDENSN writing initial output before MD S0 S current integration step HDONE0 HDONE for HEATING KFLAG3 IFKFLAGEQ1 CALL SetQuenchs Initiate the movie file IFMOVEQ2 THEN STMOV00d0 CALL Movie STMVTIMESTMOV ENDIF CALL NbList Create a neighbour list Fast heating Through velocity distribution IFKFLAGEQ2 CALL Vel WRITE17 Step Energy Kinetic Potential Temperature Univ of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Listing of MSE627MD code Mainf page 4 of 5 mainloop DO S lNSTEP TIMETIMEDELTA CALL Nord5 Integration Updating Neighbour List IF MODSNEWTABEQO CALL NbList IF KFLAGEQ1 CALL Quench Quenching Slow heating of the material IF KFLAGEQ3ANDHDONEEQO THEN CALL TemperENTQINTPOTTTEMPTR CALL HeatingTElIPTRHDONE ENDIF Printing output information IF MODSNEPRTEQ00RSEQ1 THEN CALL TemperENTQINTPOTTTEMPTR WRITE179 SENTQINTPOTTTEMPTR ENDIF Collecting data for Vibrational spectra calculation CALL Corlfn Gathering all particles to the initial cell IF MODSNPEREQO CALL Gather Writing data for future analysis IF MODSNWRITEEQ00RSEQ1 CALL Swrite IF MOVEQ3ANDTIMEGESTMV THEN CALL MovieO Write movie file STMVSTMVSTMOV ENDIF External Impact IF LGOTEQ1ANDTimeLEEXTime CALL Impact END DO mainloop Univ of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Listing of MSE627MD code Mainf page 5 of 5 End of MD loop CALL SetEnd IF KFLAGEQ 1 CALL SetQuenchS cpuendmclock wclend1tc Write17 Wall clock time of main wc1endwclst sec Write17 CPU time used in main cpuendcpust1000d0 sec CALL WriteEnd 9 FORMATIS31XD1151XF60 STOP END Univ of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Listing of MSE627MD code commonh page 1 of2 IMPLICIT REAL 8AHOZ character 1 4 drname logical FullList INCLUDE parametersh Coordinates velocities and forces COMMONXXX XLPllX3QlLPlJX3FLPlJX3 Coordinates of the center of the computational cell COMMONCENTR XCENTRYCENTRZCENTR Energies per atom total potential and kinetic VW kinetic energy at the previous step used in quenching COMMONENY ENLPMXPOTLPWQINLPIDVWLPMX Force and Energy tables for pair potentials COMMONTTT FTKPMXNTUTKPlJXNT Index that defines type of the pair potential for two atoms COMMONIND IJINDEXKTMXKTMX Cutoff distances for pair potentials and neighbor lists COMMONCUT DXRKPMXRMKPMXRListKPIJXRList2KPlJXRskin Parameters for 3body term of SW COMMONSW SWsigKPlJXSWlamKPlJXSWgamKPIJXSWepsKPlJX Neighbor lists arrays COMMONNBR NNGLPMXNNNGMAXNNBLPMXFullList Characteristics of the atoms COMMONKTP KTYPELPMXKRIGIDLPMXKHISTLPMXKTTKTMX Masses of the atoms COMMONMSS XMASSKTMXG1KTMX Univ of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Listing of MSE627MD code commonh page 2 of2 Higher time derivatives of the coordinates and parameters for Nordsieck integrator COMMONNORD Q2LPMX3Q3LPMX3Q4LPMX3Q5LPMX3 amp C1C2C3C4C5 Sizes of the computational cell COMMONCELL XLXLHALFYLYLHALFZLZLHALF Input parameters COMMONNNN NAN NAN 3 N01 NRIGIDNSTEPLIDXLIDYLIDZKBOUND amp NDIMNEWTABNEPRTNWRITENPERNTYPENPOTSMOVKFLAGLGOT COMMONEXF EXForce EXTime COMMONDDD TIMEQTEMDELTA Variables used to define names of inpquutput files COMMONdrl LDR COIVIMONer DRNAME Seed for random number generator COMMONRNDN ISEED64 This variables can be used to create animations COMMONMOV stmov radiusl00rcolor100gcolorl00bcolor100 It is convenient to have coordinates velocities and forces in both two and one dimensional arrays DIMENSION XD3LPIJX FD3LPlJX amp Q1D3LPMXQ2D3LPMXQ3D3LPMXQ4D3LPMXQ5D3LPMX EQUIVALENCE Xl XD1 1 D Fl FD1 l D amp Q11Q1D121Q21Q2D121Q31Q3D11 amp Q41Q4D11Q51Q5D11 Univ of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Listing of MSE627MD code parametersh Parameter LPMX 5000 Maximum number of particles Parameter LPMX3 LPMX3 Parameter KTMX 3 Maximum number of particle types Parameter KPMX KTMXKTMXl2 Maximum number of potential types Parameter MAXNNB 150 Max number of neighbour pairs Parameter NT 2000 Points in the energy amp force tables Fundamental constants Parameter P1 31415926535897932D00 Parameter EVTOJOU 160219Dl9 JeV Parameter AMUTOKG 16605402D27 kgamu Parameter BK 86173 85D 05 Boltzman constant eVK Parameter XJOUTOEV ld0EVTOJOU eVJ Parameter CSPEED 299792458D08 speed of light in ms Parameter HPLANCK 66260755D 34 Planck s constant in Js Transfer to program units Parameter ENUNIT AMUTOKGld4XJOUTOEV eVpru Univ of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei mdrc UNIT 12 UNIT 13 UNIT 14 UNIT 15 UNIT 16 UNIT 17 UNIT 18 DIR 01 mdinput 5000 50 100 500 J O O OOHt t ONO 3 20000000 001000 200000 Listing of MSE627MD code input files mdimpact old mdrandom old mdinput old Ardata old Artdata unknown Artout unknown ArtXyz unknown data dirname NSTEP Number of steps NEWTABL Step of neighbors list renewal NEPRT Step of printing output information NWRITE Step of writing output information NPER Step of gathering molecules to the comp cell MOV 1 Write snapshot 2amp3 movie le KFLAG 1Quench 2Velocity distribution Veli 3Heatingi KEYBS 0pair potential1Stillinger Weber LIDX 1 X periodic0 free boundary conditions LIDY 1 Y periodic 0free boundary conditions LIDZ 1On Z PBC0 Off e g XY PBCZ boundary layer KBOUND Type of boundary 0free 1rigid 2 LGOT 0Impact is switched off 1on NDIM 3 3D simulation 2 2D simulation QTEM Temperature distributed by VEL DELTA Timestep of integration in prunit psec RSkin Skin depth for neighbor list A Univ of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Listing of MSE627MD code input files 5Ardata 5 00 200 200 200 00 00 00 1 1 1 1 1 1 00 00 7644 1 00 00 3822 1 00 00 00 100 00 3822 1 00 00 7644 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 md random 1 104724792 2017460224 220795516974250006 279135227209889543 mdimpact 10000000 EXForce Force per unit area NA2 10000000 EXTime Duration of the external impact psec Univ of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Listing of MSE627MD code OpenFilesf THIS SUBROUTINE OPENS MOST OF THE INPUTOUTPUT FILES SUBROUTINE OpenF i1esopent character 14 str1 str2 character4 str character8 openf INCLUDE commonh OPEN UNIT 10FILEopent openerloop DO read101001end1004 striunitstr1str2 1001 FORMATA41XI21XA141XA7 IF str11eq CYCLE openerloop IF str11eq THEN 1d11engstr1 IF1dreq0 Then WRITE Wrong name of directOIy str1 STOP ENDIF drname1 1drstr11 ldr CYCLE openerloop ENDIF 1f11engstr1 IF 1f1eq0 Then WRITE Wrong format in the file openf STOP ENDIF 1f21engstr2 OPEN iunitfi1estr11 1f1statusstr21 1f2err25 5 CYCLE openerloop 255 WRITE Error while reading file str1 STOP 1004 EXIT openerloop RETURN END DO openerloop END Univ of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei Listing of MSE627MD code ReadFilesf page 1 of 2 THIS SUBROUTINE READS MOST OF THE INPUT FILES SUBROUTINE ReadFiles INCLUDE commonh Read Input CoordinatesVelocities File REWIND 15 READ15 NANTIME If NAN gtLPIJX then write NAN NAN is greater than LPMX LPMX Program stops stop Endif READ15 XLYLZLXCENTRYCENTRZCENTR READ15 KTYPEJJ1NAN READ15 KHISTJXD1JXD2JXD3 J J 1 NAN READ15 Q1D1JQ1D2JQ1D3JJ1NAN READ INPUT DATA REWIND 14 READ14100 NSTEPNEWTABNEPRTNWRITENPERMOV amp KFLAG KEYBSLIDXLIDYLIDZKBOUNDLGOTNDIM READ14200 QTEM DELTA RSkin Univ of Virginia MSE 492627 Introduction to Atomistic Simulations Leonid Zhigilei
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