1 molecular dynamics with p-r lagrangian ====================================== Input Script for Grain Boundary 5730 atoms, Fe_gb_100STGB1_min.data number of particles 5730 lattice parameter alat = 0.285530D+01 angstroms iequil = 1 iequil = 1 for equilibration of phonons : pka energy set to 0.000 mass(0) = 0.558450D+02mass(1)= 0.519961D+02 bmass = 0.539205D+02 timestep deltat = 0.100000D-14 seconds energy cutoff for alternative boundary condition : atom crosses block face with ke> 0.100000D+07 ev nst = 0 npr = 0 nsc = 0 lsteps = 0 lscale = 0 required temperature 0.00 k pressure 0.00 kbar logbox = false for constant volume simulation (NVT) 0 initial box-vectors (metres) : a: 0.19154E-08 0.00000E+00 0.00000E+00 m b: 0.00000E+00 0.24459E-07 0.00000E+00 m c: 0.00000E+00 0.00000E+00 0.14277E-08 m vol: 0.66885E-25 m**3 (= 7.029973 cc/mole) control parameters: input 0 nsteps 499 nprint 10 nscale ****** nin 0 nout 12 ntape 0 masses 55.84 52.00 a.u. bmass 53.92 a.u. Potential parameters for Fe-Cr system Cut-off distances for Fe-Fe interaction: rcutp_fe = 5.30000000000000 rcutr_fe= 4.20000000000000 Cut-off distances for Fe-Cr interaction: rcutp_fc = 5.30227372000000 rcutr_fc= 5.30000000000000 Cut-off distances for Fe-Cr interaction: rcutp_cr = 4.11246000000000 rcutr_cr= 4.19969400000000 Spline cut-offs for Fe-Cr interaction 2.403367 2.849353 3.468777 5.302274 Spline cut-offs for Cr-Cr interaction 2.432582 2.866260 3.030758 4.112460 Spline cut-offs of N-body for Cr-Cr interaction 2.400181 3.200242 4.199694 Electron density function for Fe-Cr interaction Ns= 5.00000000000000 psi= 2.50010768045487 job time 360000.00 seconds tmax 30.00 seconds iquen = 1 so kinetic energy will be quenched maximum allowed timestep, dtmax = 0.100000E-14 minimum allowed timestep, dtmin = 0.500000E-16 maximum allowed ke change per atom, demax = 0.400000E-16 maximum allowed displacement, dxmax = 0.200000E-10 output for macatoms not selected nviprt.ne.1 so no v & i indecies printed now reading atom coordinates ntx...= 6 85 5 rtx...= 0.16667 0.01176 0.20000 atomic percent of species 1 = 0.0000% number of atoms = 5730 5730 return from readatoms 1 equilibration starting from regular lattice setvel entered return from setvel: temp,boxtem = 0.113079E+12 0.000000E+00 initial temperatures 0.00 0.00 k Unrelaxed total energy = -22956.4035764152 pka energy in ev : 0.00000 0 entered molecular dynamics loop =============================== cpu-time used 0.0000 seconds snapshot potential energy = -0.22956407E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00388 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956416E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.01246 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956423E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.01818 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956427E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.01197 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956429E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00795 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956430E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00767 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956431E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00552 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956432E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00148 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956432E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00044 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956432E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00040 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956432E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00027 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956432E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00028 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956432E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00026 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956432E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00022 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956432E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00020 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956432E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00013 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956432E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00013 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956432E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00013 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956432E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00014 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00012 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00011 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00013 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00009 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00009 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00010 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00010 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00010 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00009 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00009 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00008 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00008 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00008 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00007 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00007 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00007 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00008 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00008 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00008 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00008 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00008 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00006 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00006 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00006 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00006 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00006 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00006 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00006 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00006 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00006 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega snapshot potential energy = -0.22956433E+05 ev from (total pe)-(natoms*ecoh) snapshot k.e. = 0.00006 ev snapshot temp = 0.0 deg k vol / atom = 1.0000 omega 1 quit molecular dynamics loop 1 cpu-time used 0.00 seconds last timestep = 0.100000E-14 secs total tcum = 0.500000E-12 secs 0running averages at step no. 500 averaged over 500 steps pe: -0.386579E+06 ape: -0.386579E+06 +/- 0.8682E-01 j/mole ke: 0.985014E-03 ake: 0.243176E-01 +/- 0.6129E-01 j/mole te: -0.386579E+06 ate: -0.386579E+06 +/- 0.1296E+00 j/mole t: 0.0001 at: 0.0019 +/- 0.0049 k h: -0.386579E+06 ah: -0.386579E+06 +/- 0.1296E+00 j/mole th: -0.386579E+06 ath: -0.386579E+06 +/- 0.1296E+00 j/mole vol: 0.702997E-05 avol: 0.702997E-05 +/- 0.1070E-11 m**3/mole cp: -0.2285E-03 j/mole/k kappa(s) 0.1004E-16 m**2/n alpha(p) 0.2240E+06 /k f2: 0.1233E+02 +/- 0.1719E+03 (j/m)**2 md-box vectors: i= 1 mean value: 0.19154E-08 0.00000E+00 0.00000E+00 m instantaneous value: 0.19154E-08 0.00000E+00 0.00000E+00 m i= 2 mean value: 0.00000E+00 0.24459E-07 0.00000E+00 m instantaneous value: 0.00000E+00 0.24459E-07 0.00000E+00 m i= 3 mean value: 0.00000E+00 0.00000E+00 0.14277E-08 m instantaneous value: 0.00000E+00 0.00000E+00 0.14277E-08 m lattice energy = -22956.43320 ev coordinates and time derivatives dumped at step no: 500 defect formation energy = -0.22956433E+05 ev from (final pe)-(natoms*ecoh) final k.e. = 0.00006 ev ******** summary output ******** step time nivac alvac niint alint ni-al al-ni at.vol 10 0.100000E-13 0 0 0 0 0 0 0.0 1.0000 20 0.200000E-13 0 0 0 0 0 0 0.0 1.0000 30 0.300000E-13 0 0 0 0 0 0 0.0 1.0000 40 0.400000E-13 0 0 0 0 0 0 0.0 1.0000 50 0.500000E-13 0 0 0 0 0 0 0.0 1.0000 60 0.600000E-13 0 0 0 0 0 0 0.0 1.0000 70 0.700000E-13 0 0 0 0 0 0 0.0 1.0000 80 0.800000E-13 0 0 0 0 0 0 0.0 1.0000 90 0.900000E-13 0 0 0 0 0 0 0.0 1.0000 100 0.100000E-12 0 0 0 0 0 0 0.0 1.0000 110 0.110000E-12 0 0 0 0 0 0 0.0 1.0000 120 0.120000E-12 0 0 0 0 0 0 0.0 1.0000 130 0.130000E-12 0 0 0 0 0 0 0.0 1.0000 140 0.140000E-12 0 0 0 0 0 0 0.0 1.0000 150 0.150000E-12 0 0 0 0 0 0 0.0 1.0000 160 0.160000E-12 0 0 0 0 0 0 0.0 1.0000 170 0.170000E-12 0 0 0 0 0 0 0.0 1.0000 180 0.180000E-12 0 0 0 0 0 0 0.0 1.0000 190 0.190000E-12 0 0 0 0 0 0 0.0 1.0000 200 0.200000E-12 0 0 0 0 0 0 0.0 1.0000 210 0.210000E-12 0 0 0 0 0 0 0.0 1.0000 220 0.220000E-12 0 0 0 0 0 0 0.0 1.0000 230 0.230000E-12 0 0 0 0 0 0 0.0 1.0000 240 0.240000E-12 0 0 0 0 0 0 0.0 1.0000 250 0.250000E-12 0 0 0 0 0 0 0.0 1.0000 260 0.260000E-12 0 0 0 0 0 0 0.0 1.0000 270 0.270000E-12 0 0 0 0 0 0 0.0 1.0000 280 0.280000E-12 0 0 0 0 0 0 0.0 1.0000 290 0.290000E-12 0 0 0 0 0 0 0.0 1.0000 300 0.300000E-12 0 0 0 0 0 0 0.0 1.0000 310 0.310000E-12 0 0 0 0 0 0 0.0 1.0000 320 0.320000E-12 0 0 0 0 0 0 0.0 1.0000 330 0.330000E-12 0 0 0 0 0 0 0.0 1.0000 340 0.340000E-12 0 0 0 0 0 0 0.0 1.0000 350 0.350000E-12 0 0 0 0 0 0 0.0 1.0000 360 0.360000E-12 0 0 0 0 0 0 0.0 1.0000 370 0.370000E-12 0 0 0 0 0 0 0.0 1.0000 380 0.380000E-12 0 0 0 0 0 0 0.0 1.0000 390 0.390000E-12 0 0 0 0 0 0 0.0 1.0000 400 0.400000E-12 0 0 0 0 0 0 0.0 1.0000 410 0.410000E-12 0 0 0 0 0 0 0.0 1.0000 420 0.420000E-12 0 0 0 0 0 0 0.0 1.0000 430 0.430000E-12 0 0 0 0 0 0 0.0 1.0000 440 0.440000E-12 0 0 0 0 0 0 0.0 1.0000 450 0.450000E-12 0 0 0 0 0 0 0.0 1.0000 460 0.460000E-12 0 0 0 0 0 0 0.0 1.0000 470 0.470000E-12 0 0 0 0 0 0 0.0 1.0000 480 0.480000E-12 0 0 0 0 0 0 0.0 1.0000 490 0.490000E-12 0 0 0 0 0 0 0.0 1.0000 500 0.500000E-12 0 0 0 0 0 0 0.0 1.0000