mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10409 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
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Potential generateE by PoCo (FE) on 95/12/05 at 18.12.57
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Traj. : Alrich |14k |L12 |14k |14k |14k |gb_bulk|gb_cs l|gb_bulk
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Magnesium (Z= 12)Aluminum (Z= 13)
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2 Mg Al
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500 .4008016032064128E-02 500 .1338677354709419E-01 .6680000000000000E+01
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12 24.305 3.1960 1
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-.1549914038637215E+00 -.1555131617926425E+00 -.1558241590631938E+00 -.1559366263042575E+00 -.1558637170598816E+00
|
||||
-.1556188436311800E+00 -.1552156944919085E+00 -.1546682131913713E+00 -.1539906036002086E+00 -.1531973278059599E+00
|
||||
-.1523031157558788E+00 -.1513229576224851E+00 -.1502721032190171E+00 -.1491660631733308E+00 -.1480206115009889E+00
|
||||
-.1468517836490245E+00 -.1456758753732737E+00 -.1445094445292190E+00 -.1433693011513725E+00 -.1422686708353889E+00
|
||||
-.1412114364546855E+00 -.1402000757089875E+00 -.1392370971341068E+00 -.1383250318907418E+00 -.1374664423430978E+00
|
||||
-.1366639191743305E+00 -.1359200848267668E+00 -.1352375838047435E+00 -.1346190913572792E+00 -.1340673114456305E+00
|
||||
-.1335849793657890E+00 -.1331748541985305E+00 -.1328397236030664E+00 -.1325824048187538E+00 -.1324057458191993E+00
|
||||
-.1323129056680658E+00 -.1323122202116708E+00 -.1324166112066185E+00 -.1326393256108624E+00 -.1329937883010500E+00
|
||||
-.1334935924733793E+00 -.1341525123533072E+00 -.1349844997979943E+00 -.1360036905308308E+00 -.1372243800335815E+00
|
||||
-.1386610485297563E+00 -.1403283527387953E+00 -.1422411383257967E+00 -.1444144050481936E+00 -.1468633380794097E+00
|
||||
-.1496033001369381E+00 -.1526498423595053E+00 -.1560132362667408E+00 -.1596782278818299E+00 -.1636217674449764E+00
|
||||
-.1678204504027987E+00 -.1722505038944862E+00 -.1768877921546932E+00 -.1817078256574189E+00 -.1866857570509682E+00
|
||||
-.1917963774255721E+00 -.1970141135164888E+00 -.2023130370408726E+00 -.2076668600109386E+00 -.2130489330023867E+00
|
||||
-.2184322475544282E+00 -.2237894366273707E+00 -.2290927734996147E+00 -.2343142564801698E+00 -.2394308754513313E+00
|
||||
-.2444275260964426E+00 -.2492896184597063E+00 -.2540023832972190E+00 -.2585508911759445E+00 -.2629200396789534E+00
|
||||
-.2670945523591232E+00 -.2710589738123929E+00 -.2747976845353001E+00 -.2782948988311975E+00 -.2815346537616368E+00
|
||||
-.2845008089206139E+00 -.2871770523504767E+00 -.2895469163004090E+00 -.2915937513406375E+00 -.2933007332651287E+00
|
||||
-.2946530101337157E+00 -.2956557587457520E+00 -.2963252454834686E+00 -.2966780903567258E+00 -.2967311431946738E+00
|
||||
-.2965015286882157E+00 -.2960066004063769E+00 -.2952639557010462E+00 -.2942914278897814E+00 -.2931071107282248E+00
|
||||
-.2917293373100572E+00 -.2901766823291965E+00 -.2884679610246159E+00 -.2866222394465452E+00 -.2846588285504644E+00
|
||||
-.2825972803723201E+00 -.2804573827914740E+00 -.2782531490380290E+00 -.2759819014967493E+00 -.2736380034078210E+00
|
||||
-.2712157559784202E+00 -.2687093971160091E+00 -.2661131085496804E+00 -.2634210079906966E+00 -.2606271517693351E+00
|
||||
-.2577255298708780E+00 -.2547100801748075E+00 -.2515746749123875E+00 -.2483131248849721E+00 -.2449191745573953E+00
|
||||
-.2413865150880566E+00 -.2377087743499874E+00 -.2338795176156178E+00 -.2298926765264895E+00 -.2257515250223109E+00
|
||||
-.2214684984549724E+00 -.2170565553164004E+00 -.2125288089858311E+00 -.2078985312385325E+00 -.2031791529086517E+00
|
||||
-.1983842585065356E+00 -.1935275888413154E+00 -.1886230417836252E+00 -.1836846727307342E+00 -.1787266922114074E+00
|
||||
-.1737634672842359E+00 -.1688095243374990E+00 -.1638795420897447E+00 -.1589883570881579E+00 -.1541509623813518E+00
|
||||
-.1493798659456150E+00 -.1446735338640721E+00 -.1400256909661041E+00 -.1354299843603148E+00 -.1308799877974840E+00
|
||||
-.1263691957706397E+00 -.1218910271991022E+00 -.1174388269124981E+00 -.1130058650422179E+00 -.1085853350302132E+00
|
||||
-.1041703536133406E+00 -.9975396334224737E-01 -.9532913131261016E-01 -.9088874871830675E-01 -.8642563072705180E-01
|
||||
-.8193251761051551E-01 -.7740219012058755E-01 -.7283666388215396E-01 -.6825397479021417E-01 -.6367392018320149E-01
|
||||
-.5911650037740841E-01 -.5460192263855500E-01 -.5015059201859125E-01 -.4578311720930592E-01 -.4152031045491861E-01
|
||||
-.3738319287646906E-01 -.3339298182769559E-01 -.2957109567001839E-01 -.2593915857558169E-01 -.2251900384043639E-01
|
||||
-.1933266456036960E-01 -.1640236700648134E-01 -.1375054727884205E-01 -.1139764288353926E-01 -.9340416855021865E-02
|
||||
-.7560961315349696E-02 -.6040973275541000E-02 -.4761949151151526E-02 -.3705192987056694E-02 -.2851785081969986E-02
|
||||
-.2182617030581948E-02 -.1678379077588851E-02 -.1319566100912518E-02 -.1086458522301563E-02 -.9591414432956523E-03
|
||||
-.9174996922633452E-03 -.9412183748858450E-03 -.1009776903923817E-02 -.1102454870544148E-02 -.1198333511339291E-02
|
||||
-.1280885199028959E-02 -.1347974022774505E-02 -.1400319629688681E-02 -.1438649080635745E-02 -.1463697131537626E-02
|
||||
-.1476206371323414E-02 -.1476928046748688E-02 -.1466620766672866E-02 -.1446050983771765E-02 -.1415992706801475E-02
|
||||
-.1377228711591492E-02 -.1330549154996390E-02 -.1276752080709417E-02 -.1216643168134813E-02 -.1151036540837537E-02
|
||||
-.1080753939921076E-02 -.1006624957073837E-02 -.9294870030185789E-03 -.8501855598762854E-03 -.7695739245307117E-03
|
||||
-.6885132366654199E-03 -.6078725679169389E-03 -.5285289028662257E-03 -.4513670206781124E-03 -.3772796090312828E-03
|
||||
-.3071673280630908E-03 -.2419388127348892E-03 -.1825102489851017E-03 -.1298058724875971E-03 -.8475785745926874E-04
|
||||
-.4830664117880472E-04 -.2139973884255494E-04 -.4992934119530975E-05 .0000000000000000E+00 .0000000000000000E+00
|
||||
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
|
||||
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
|
||||
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
|
||||
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
|
||||
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
|
||||
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
|
||||
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
|
||||
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
|
||||
.0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00 .0000000000000000E+00
|
||||
|
||||
|
|
@ -0,0 +1,163 @@
|
|||
############################################################################
|
||||
# Input file for investigating twinning nucleation under uniaxial loading with basal plane vector analysis
|
||||
# Christopher Barrett, March 2013
|
||||
# This script requires a Mg pair potential file to be in the same directory.
|
||||
|
||||
# fname is the file name. It is necessary for loops to work correctly. (See jump command)
|
||||
variable fname index Mg_SC_BPV.in
|
||||
|
||||
######################################
|
||||
# POTENTIAL VARIABLES
|
||||
# lattice parameters and the minimum energy per atom which should be obtained with the current pair potential and homogeneous lattice
|
||||
variable lx equal 3.181269601
|
||||
variable b equal sqrt(3)
|
||||
variable c equal sqrt(8/3)
|
||||
variable ly equal ${b}*${lx}
|
||||
variable lz equal ${c}*${lx}
|
||||
variable pairlocation index almg.liu
|
||||
variable pairstyle index eam/alloy/opt
|
||||
|
||||
######################################
|
||||
# EQUILIBRATION/DEFORMATION VARIABLES
|
||||
# eqpress = 10 bar = 1 MPa
|
||||
# tstep (the timestep) is set to a default value of 0.001 (1 fs)
|
||||
# seed randomizes the velocity
|
||||
# srate is the rate of strain in 1/s
|
||||
# Ndump is the number of timesteps in between each dump of the atom coordinates
|
||||
variable tstep equal 0.001
|
||||
variable seed equal 95812384
|
||||
variable srate equal 1e9
|
||||
|
||||
######################################
|
||||
# INITIALIZATION
|
||||
units metal
|
||||
dimension 3
|
||||
boundary s s s
|
||||
atom_style atomic
|
||||
|
||||
######################################
|
||||
# ATOM BUILD
|
||||
atom_modify map array
|
||||
|
||||
# lattice custom scale a1 "coordinates of a1" a2 "coordinates of a2" a3 "coordinates of a3" basis "atom1 coordinates" basis "atom2 coordinates" basis "atom3 coordinates" basis "atom4 coordinates" orient x "crystallagraphic orientation of x axis" orient y "crystallagraphic orientation of y axis" z "crystallagraphic orientation of z axis"
|
||||
lattice custom 3.181269601 a1 1 0 0 a2 0 1.732050808 0 a3 0 0 1.632993162 basis 0.0 0.0 0.0 basis 0.5 0.5 0 basis 0 0.3333333 0.5 basis 0.5 0.833333 0.5 orient x 0 1 1 orient y 1 0 0 orient z 0 1 -1
|
||||
variable multiple equal 20
|
||||
variable mx equal "v_lx*v_multiple"
|
||||
variable my equal "v_ly*v_multiple"
|
||||
variable mz equal "v_lz*v_multiple"
|
||||
|
||||
# the simulation region should be from 0 to a multiple of the periodic boundary in x, y and z.
|
||||
region whole block 0 ${mz} 0 ${mx} 0 ${my} units box
|
||||
create_box 2 whole
|
||||
create_atoms 1 box basis 1 1 basis 2 1 basis 3 1 basis 4 1
|
||||
|
||||
region fixed1 block -INF INF -INF INF -INF 10 units box
|
||||
region fixed2 block -INF INF -INF INF 100 INF units box
|
||||
group lower region fixed1
|
||||
group upper region fixed2
|
||||
group boundary union upper lower
|
||||
group mobile subtract all boundary
|
||||
|
||||
variable natoms equal "count(all)"
|
||||
print "# of atoms are: ${natoms}"
|
||||
|
||||
######################################
|
||||
# INTERATOMIC POTENTIAL
|
||||
pair_style ${pairstyle}
|
||||
pair_coeff * * ${pairlocation} Mg Mg
|
||||
|
||||
######################################
|
||||
# COMPUTES REQUIRED
|
||||
compute csym all centro/atom 12
|
||||
compute eng all pe/atom
|
||||
compute eatoms all reduce sum c_eng
|
||||
compute basal all basal/atom
|
||||
|
||||
######################################
|
||||
# MINIMIZATION
|
||||
# Primarily adjusts the c/a ratio to value predicted by EAM potential
|
||||
reset_timestep 0
|
||||
thermo 1
|
||||
thermo_style custom step pe c_eatoms
|
||||
min_style cg
|
||||
minimize 1e-15 1e-15 1000 2000
|
||||
variable eminimum equal "c_eatoms / count(all)"
|
||||
print "%%e(it,1)=${eminimum}"
|
||||
|
||||
######################################
|
||||
# EQUILIBRATION
|
||||
reset_timestep 0
|
||||
timestep ${tstep}
|
||||
# atoms are given a random velocity based on a temperature of 100K.
|
||||
velocity all create 100 ${seed} mom yes rot no
|
||||
|
||||
# temperature and pressure are set to 100 and 0
|
||||
fix 1 all nve
|
||||
|
||||
# Set thermo output
|
||||
thermo 100
|
||||
thermo_style custom step lx ly lz press pxx pyy pzz pe temp
|
||||
|
||||
# Run for at least 2 picosecond (assuming 1 fs timestep)
|
||||
run 2000
|
||||
|
||||
# Loop to run until pressure is below the variable eqpress (defined at beginning of file)
|
||||
label loopeq
|
||||
variable eq loop 100
|
||||
run 250
|
||||
variable converge equal press
|
||||
if "${converge} <= 0" then "variable converge equal -press" else "variable converge equal press"
|
||||
if "${converge} <= 50" then "jump ${fname} breakeq"
|
||||
next eq
|
||||
jump ${fname} loopeq
|
||||
label breakeq
|
||||
|
||||
# Store length for strain rate calculations
|
||||
variable tmp equal "lx"
|
||||
variable L0 equal ${tmp}
|
||||
print "Initial Length, L0: ${L0}"
|
||||
unfix 1
|
||||
|
||||
######################################
|
||||
# DEFORMATION
|
||||
reset_timestep 0
|
||||
timestep ${tstep}
|
||||
|
||||
# Impose constant strain rate
|
||||
variable srate1 equal "v_srate / 1.0e10"
|
||||
velocity upper set 0.0 NULL 0.0 units box
|
||||
velocity lower set 0.0 NULL 0.0 units box
|
||||
|
||||
fix 2 upper setforce 0.0 NULL 0.0
|
||||
fix 3 lower setforce 0.0 NULL 0.0
|
||||
fix 1 all nve
|
||||
|
||||
# Output strain and stress info to file
|
||||
# for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa]
|
||||
# p2 is in GPa
|
||||
variable strain equal "(lx - v_L0)/v_L0"
|
||||
variable p1 equal "v_strain"
|
||||
variable p2 equal "-pxz/10000"
|
||||
variable p3 equal "lx"
|
||||
variable p4 equal "temp"
|
||||
variable p5 equal "pe"
|
||||
variable p6 equal "ke"
|
||||
fix def1 all print 100 "${p1} ${p2} ${p3} ${p4} ${p5} ${p6}" file output.def1.txt screen no
|
||||
# Dump coordinates to file (for void size calculations)
|
||||
dump 1 all custom 1000 output.dump.* id x y z c_basal[1] c_basal[2] c_basal[3]
|
||||
|
||||
# Display thermo
|
||||
thermo_style custom step v_strain pxz lx temp pe ke
|
||||
restart 50000 output.restart
|
||||
|
||||
# run deformation for 100000 timesteps (10% strain assuming 1 fs timestep and 1e9/s strainrate)
|
||||
variable runtime equal 0
|
||||
label loop
|
||||
displace_atoms all ramp x 0.0 ${srate1} z 10 100 units box
|
||||
run 100
|
||||
variable runtime equal ${runtime}+100
|
||||
if "${runtime} < 100000" then "jump ${fname} loop"
|
||||
|
||||
######################################
|
||||
# SIMULATION DONE
|
||||
print "All done"
|
||||
Loading…
Reference in New Issue