LAMMPS_Build_Purnawan.ipynb

{
  "nbformat": 4,
  "nbformat_minor": 0,
  "metadata": {
    "colab": {
      "name": "LAMMPS_Build_Purnawan.ipynb",
      "provenance": [],
      "collapsed_sections": []
    },
    "kernelspec": {
      "name": "python3",
      "display_name": "Python 3"
    },
    "language_info": {
      "name": "python"
    },
    "accelerator": "GPU"
  },
  "cells": [
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "lqAcXiaPmk3T"
      },
      "source": [
        "**Molecular Dynamics using LAMMPS Edited By Purnawan**\n",
        "\n",
        "\n",
        "---\n",
        "\n"
      ]
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "wYptlq--sZ7A",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "db19de43-8705-446b-fa09-4a209360dacb"
      },
      "source": [
        "!wget https://download.lammps.org/tars/lammps-stable.tar.gz"
      ],
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "--2021-10-31 00:30:39--  https://download.lammps.org/tars/lammps-stable.tar.gz\n",
            "Resolving download.lammps.org (download.lammps.org)... 129.32.84.230\n",
            "Connecting to download.lammps.org (download.lammps.org)|129.32.84.230|:443... connected.\n",
            "HTTP request sent, awaiting response... 200 OK\n",
            "Length: 169220030 (161M) [application/octet-stream]\n",
            "Saving to: ‘lammps-stable.tar.gz’\n",
            "\n",
            "lammps-stable.tar.g 100%[===================>] 161.38M  79.0MB/s    in 2.0s    \n",
            "\n",
            "2021-10-31 00:30:41 (79.0 MB/s) - ‘lammps-stable.tar.gz’ saved [169220030/169220030]\n",
            "\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "hPKNZM0tstfx",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "19b5dd5a-1710-40e5-a405-c7ff66140ce3"
      },
      "source": [
        "!tar zxvf lammps-stable.tar.gz"
      ],
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "\u001b[1;30;43mStreaming output truncated to the last 5000 lines.\u001b[0m\n",
            "lammps-29Sep2021/src/KOKKOS/fix_langevin_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/fix_minimize_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/fix_minimize_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/fix_momentum_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/fix_momentum_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/fix_neigh_history_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/fix_neigh_history_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/fix_nh_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/fix_nh_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/fix_nph_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/fix_nph_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/fix_npt_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/fix_npt_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/fix_nve_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/fix_nve_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/fix_nve_sphere_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/fix_nve_sphere_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/fix_nvt_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/fix_nvt_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/fix_nvt_sllod_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/fix_nvt_sllod_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/fix_property_atom_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/fix_property_atom_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/fix_qeq_reaxff_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/fix_reaxff_bonds_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/fix_reaxff_bonds_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/fix_reaxff_species_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/fix_reaxff_species_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/fix_rx_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/fix_rx_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/fix_setforce_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/fix_setforce_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/fix_shake_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/fix_shake_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/fix_shardlow_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/fix_shardlow_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/fix_wall_lj93_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/fix_wall_lj93_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/fix_wall_reflect_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/fix_wall_reflect_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/gridcomm_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/gridcomm_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/improper_class2_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/improper_class2_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/improper_harmonic_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/improper_harmonic_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/kissfft_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/kokkos_base.h\n",
            "lammps-29Sep2021/src/KOKKOS/kokkos_base_fft.h\n",
            "lammps-29Sep2021/src/KOKKOS/kokkos_few.h\n",
            "lammps-29Sep2021/src/KOKKOS/kokkos_type.h\n",
            "lammps-29Sep2021/src/KOKKOS/math_special_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/math_special_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/memory_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/min_cg_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/min_cg_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/min_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/min_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/min_linesearch_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/min_linesearch_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/modify_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/modify_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/nbin_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/nbin_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/nbin_ssa_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/nbin_ssa_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/neigh_bond_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/neigh_bond_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/neigh_list_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/neigh_list_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/neighbor_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/neighbor_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/npair_copy_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/npair_copy_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/npair_halffull_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/npair_halffull_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/npair_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/npair_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/npair_skip_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/npair_skip_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/npair_ssa_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/npair_ssa_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pack_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_buck_coul_cut_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_buck_coul_long_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_buck_coul_long_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_buck_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_buck_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_coul_cut_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_coul_cut_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_coul_debye_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_coul_debye_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_coul_dsf_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_coul_dsf_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_coul_long_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_coul_long_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_coul_wolf_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_coul_wolf_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_eam_alloy_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_eam_alloy_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_eam_fs_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_eam_fs_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_eam_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_eam_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_exp6_rx_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_exp6_rx_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_gran_hooke_history_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_hybrid_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_hybrid_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_hybrid_overlay_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_class2_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_class2_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_cut_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_cut_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_expand_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_expand_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_gromacs_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_gromacs_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_sdk_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_lj_sdk_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_morse_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_morse_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_multi_lucy_rx_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_reaxff_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_reaxff_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_snap_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_snap_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_snap_kokkos_impl.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_sw_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_sw_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_table_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_table_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_table_rx_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_table_rx_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_tersoff_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_tersoff_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_tersoff_mod_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_tersoff_mod_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_tersoff_zbl_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_vashishta_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_vashishta_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_yukawa_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_yukawa_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pair_zbl_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pair_zbl_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/pppm_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/pppm_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/rand_pool_wrap_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/rand_pool_wrap_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/region_block_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/region_block_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/remap_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/remap_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/sna_kokkos.h\n",
            "lammps-29Sep2021/src/KOKKOS/sna_kokkos_impl.h\n",
            "lammps-29Sep2021/src/KOKKOS/verlet_kokkos.cpp\n",
            "lammps-29Sep2021/src/KOKKOS/verlet_kokkos.h\n",
            "lammps-29Sep2021/src/KSPACE/\n",
            "lammps-29Sep2021/src/KSPACE/ewald.cpp\n",
            "lammps-29Sep2021/src/KSPACE/ewald.h\n",
            "lammps-29Sep2021/src/KSPACE/ewald_dipole.cpp\n",
            "lammps-29Sep2021/src/KSPACE/ewald_dipole.h\n",
            "lammps-29Sep2021/src/KSPACE/ewald_dipole_spin.cpp\n",
            "lammps-29Sep2021/src/KSPACE/ewald_dipole_spin.h\n",
            "lammps-29Sep2021/src/KSPACE/ewald_disp.cpp\n",
            "lammps-29Sep2021/src/KSPACE/ewald_disp.h\n",
            "lammps-29Sep2021/src/KSPACE/fft3d.cpp\n",
            "lammps-29Sep2021/src/KSPACE/fft3d.h\n",
            "lammps-29Sep2021/src/KSPACE/fft3d_wrap.cpp\n",
            "lammps-29Sep2021/src/KSPACE/fft3d_wrap.h\n",
            "lammps-29Sep2021/src/KSPACE/fix_tune_kspace.cpp\n",
            "lammps-29Sep2021/src/KSPACE/fix_tune_kspace.h\n",
            "lammps-29Sep2021/src/KSPACE/kissfft.h\n",
            "lammps-29Sep2021/src/KSPACE/msm.cpp\n",
            "lammps-29Sep2021/src/KSPACE/msm.h\n",
            "lammps-29Sep2021/src/KSPACE/msm_cg.cpp\n",
            "lammps-29Sep2021/src/KSPACE/msm_cg.h\n",
            "lammps-29Sep2021/src/KSPACE/pair_born_coul_long.cpp\n",
            "lammps-29Sep2021/src/KSPACE/pair_born_coul_long.h\n",
            "lammps-29Sep2021/src/KSPACE/pair_born_coul_msm.cpp\n",
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            "lammps-29Sep2021/doc/html/compute_sph_t_atom.html\n",
            "lammps-29Sep2021/doc/html/quit.html\n",
            "lammps-29Sep2021/doc/html/Errors_bugs.html\n",
            "lammps-29Sep2021/doc/html/compute_tdpd_cc_atom.html\n",
            "lammps-29Sep2021/doc/html/pair_charmm.html\n",
            "lammps-29Sep2021/doc/html/bond_nonlinear.html\n",
            "lammps-29Sep2021/doc/html/Python_head.html\n",
            "lammps-29Sep2021/doc/html/compute_chunk_spread_atom.html\n",
            "lammps-29Sep2021/doc/html/fix_bond_swap.html\n",
            "lammps-29Sep2021/doc/html/compute_plasticity_atom.html\n",
            "lammps-29Sep2021/doc/html/pair_eam.html\n",
            "lammps-29Sep2021/doc/html/pair_sdpd_taitwater_isothermal.html\n",
            "lammps-29Sep2021/doc/html/compute_xrd.html\n",
            "lammps-29Sep2021/doc/html/fix_press_berendsen.html\n",
            "lammps-29Sep2021/doc/html/Python_objects.html\n",
            "lammps-29Sep2021/doc/html/Intro_opensource.html\n",
            "lammps-29Sep2021/doc/html/pair_ilp_graphene_hbn.html\n",
            "lammps-29Sep2021/doc/html/python.html\n",
            "lammps-29Sep2021/doc/html/compute_temp_chunk.html\n",
            "lammps-29Sep2021/doc/html/fix_indent.html\n",
            "lammps-29Sep2021/doc/html/compute_smd_plastic_strain_rate.html\n",
            "lammps-29Sep2021/doc/html/pair_spin_neel.html\n",
            "lammps-29Sep2021/doc/html/fix_rigid.html\n",
            "lammps-29Sep2021/doc/html/include.html\n",
            "lammps-29Sep2021/doc/html/Howto_github.html\n",
            "lammps-29Sep2021/doc/html/region.html\n",
            "lammps-29Sep2021/doc/html/neb_spin.html\n",
            "lammps-29Sep2021/doc/html/fix_sph_stationary.html\n",
            "lammps-29Sep2021/doc/html/Library_properties.html\n",
            "lammps-29Sep2021/doc/html/fix_widom.html\n",
            "lammps-29Sep2021/doc/html/pair_srp.html\n",
            "lammps-29Sep2021/doc/html/bond_class2.html\n",
            "lammps-29Sep2021/doc/html/atc_hardy_computes.html\n",
            "lammps-29Sep2021/doc/html/compute_gyration_chunk.html\n",
            "lammps-29Sep2021/doc/html/Howto_wsl.html\n",
            "lammps-29Sep2021/doc/html/atc_extrinsic_exchange.html\n",
            "lammps-29Sep2021/doc/html/Install_git.html\n",
            "lammps-29Sep2021/doc/html/jump.html\n",
            "lammps-29Sep2021/doc/html/pair_buck.html\n",
            "lammps-29Sep2021/doc/html/improper_ring.html\n",
            "lammps-29Sep2021/doc/html/fix_flow_gauss.html\n",
            "lammps-29Sep2021/doc/html/fix_hyper_local.html\n",
            "lammps-29Sep2021/doc/html/pair_lj_relres.html\n",
            "lammps-29Sep2021/doc/html/write_dump.html\n",
            "lammps-29Sep2021/doc/html/pair_comb.html\n",
            "lammps-29Sep2021/doc/html/pair_rann.html\n",
            "lammps-29Sep2021/doc/html/special_bonds.html\n",
            "lammps-29Sep2021/doc/html/Howto_polarizable.html\n",
            "lammps-29Sep2021/doc/html/Developer_par_comm.html\n",
            "lammps-29Sep2021/doc/html/Modify.html\n",
            "lammps-29Sep2021/doc/html/pair_coul_shield.html\n",
            "lammps-29Sep2021/doc/html/Howto_nemd.html\n",
            "lammps-29Sep2021/doc/html/pair_colloid.html\n",
            "lammps-29Sep2021/doc/html/atc_set_reference_pe.html\n",
            "lammps-29Sep2021/doc/html/bond_special.html\n",
            "lammps-29Sep2021/doc/html/fix_halt.html\n",
            "lammps-29Sep2021/doc/html/compute_global_atom.html\n",
            "lammps-29Sep2021/doc/html/atc_filter_scale.html\n",
            "lammps-29Sep2021/doc/html/atc_mesh_read.html\n",
            "lammps-29Sep2021/doc/html/pair_dpd_ext.html\n",
            "lammps-29Sep2021/doc/html/fix_setforce.html\n",
            "lammps-29Sep2021/doc/html/dihedral_cosine_shift_exp.html\n",
            "lammps-29Sep2021/doc/html/box.html\n",
            "lammps-29Sep2021/doc/html/Howto_2d.html\n",
            "lammps-29Sep2021/doc/html/compute_damage_atom.html\n",
            "lammps-29Sep2021/doc/html/fix_ave_atom.html\n",
            "lammps-29Sep2021/doc/html/pair_awpmd.html\n",
            "lammps-29Sep2021/doc/html/message.html\n",
            "lammps-29Sep2021/doc/html/fix_deposit.html\n",
            "lammps-29Sep2021/doc/html/fix_python_invoke.html\n",
            "lammps-29Sep2021/doc/html/Howto_spins.html\n",
            "lammps-29Sep2021/doc/html/fix_property_atom.html\n",
            "lammps-29Sep2021/doc/html/pair_meam_spline.html\n",
            "lammps-29Sep2021/doc/html/fix_smd_integrate_tlsph.html\n",
            "lammps-29Sep2021/doc/html/atc_control_localized_lambda.html\n",
            "lammps-29Sep2021/doc/html/Manual.html\n",
            "lammps-29Sep2021/doc/html/fix_saed_vtk.html\n",
            "lammps-29Sep2021/doc/html/fix_spring.html\n",
            "lammps-29Sep2021/doc/html/pair_kolmogorov_crespi_z.html\n",
            "lammps-29Sep2021/doc/html/compute_chunk_atom.html\n",
            "lammps-29Sep2021/doc/html/Commands.html\n",
            "lammps-29Sep2021/doc/html/Modify_dump.html\n",
            "lammps-29Sep2021/doc/html/fix_imd.html\n",
            "lammps-29Sep2021/doc/html/py-modindex.html\n",
            "lammps-29Sep2021/doc/html/compute.html\n",
            "lammps-29Sep2021/doc/html/compute_erotate_sphere_atom.html\n",
            "lammps-29Sep2021/doc/html/Classes_input.html\n",
            "lammps-29Sep2021/doc/html/Intro.html\n",
            "lammps-29Sep2021/doc/html/atc_internal_quadrature.html\n",
            "lammps-29Sep2021/doc/html/compute_event_displace.html\n",
            "lammps-29Sep2021/doc/html/server_mc.html\n",
            "lammps-29Sep2021/doc/html/dihedral_hybrid.html\n",
            "lammps-29Sep2021/doc/html/compute_temp_rotate.html\n",
            "lammps-29Sep2021/doc/html/pair_coul_tt.html\n",
            "lammps-29Sep2021/doc/html/atc_sample_frequency.html\n",
            "lammps-29Sep2021/doc/html/compute_improper_local.html\n",
            "lammps-29Sep2021/doc/html/compute_temp_ramp.html\n",
            "lammps-29Sep2021/doc/html/Python_execute.html\n",
            "lammps-29Sep2021/doc/html/compute_improper.html\n",
            "lammps-29Sep2021/doc/html/Howto_viscosity.html\n",
            "lammps-29Sep2021/doc/html/atc_mesh_create_faceset_plane.html\n",
            "lammps-29Sep2021/doc/html/pair_vashishta.html\n",
            "lammps-29Sep2021/doc/html/fix_nve_asphere_noforce.html\n",
            "lammps-29Sep2021/doc/html/fix_precession_spin.html\n",
            "lammps-29Sep2021/doc/Manual.pdf\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "Arr8NpamtSKM",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "137620f9-761d-4946-e0be-d78636613a49"
      },
      "source": [
        "%cd lammps-29Sep2021"
      ],
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "/content/lammps-29Sep2021\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "h6wbtGx-tffo"
      },
      "source": [
        "!mkdir build"
      ],
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "_rFzjEIktiPc",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "098adecf-feba-4207-fe13-d1697f834f23"
      },
      "source": [
        "%cd build "
      ],
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "/content/lammps-29Sep2021/build\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "A_yTtnYhtklv",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "aba31b01-ee1b-4897-cb8f-2ff5cd54b095"
      },
      "source": [
        "!cmake -D BUILD_MPI=on -D PKG_USER-MEAMC=on -D PKG_MANYBODY=on -D PKG_MC=on ../cmake"
      ],
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "-- The CXX compiler identification is GNU 7.5.0\n",
            "-- Check for working CXX compiler: /usr/bin/c++\n",
            "-- Check for working CXX compiler: /usr/bin/c++ -- works\n",
            "-- Detecting CXX compiler ABI info\n",
            "-- Detecting CXX compiler ABI info - done\n",
            "-- Detecting CXX compile features\n",
            "-- Detecting CXX compile features - done\n",
            "-- Found Git: /usr/bin/git (found version \"2.17.1\") \n",
            "-- Appending /usr/local/cuda/lib64/stubs to CMAKE_LIBRARY_PATH: /usr/local/cuda/lib64/stubs\n",
            "-- Running check for auto-generated files from make-based build system\n",
            "-- Found MPI_CXX: /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi_cxx.so (found version \"3.1\") \n",
            "-- Found MPI: TRUE (found version \"3.1\")  \n",
            "-- Looking for C++ include omp.h\n",
            "-- Looking for C++ include omp.h - found\n",
            "-- Found OpenMP_CXX: -fopenmp (found version \"4.5\") \n",
            "-- Found OpenMP: TRUE (found version \"4.5\")  \n",
            "-- Found JPEG: /usr/lib/x86_64-linux-gnu/libjpeg.so (found version \"80\") \n",
            "-- Found PNG: /usr/lib/x86_64-linux-gnu/libpng.so (found version \"1.6.34\") \n",
            "-- Found ZLIB: /usr/lib/x86_64-linux-gnu/libz.so (found version \"1.2.11\") \n",
            "-- Found GZIP: /bin/gzip  \n",
            "-- Found FFMPEG: /usr/bin/ffmpeg  \n",
            "-- Looking for C++ include cmath\n",
            "-- Looking for C++ include cmath - found\n",
            "-- Generating style headers...\n",
            "-- Generating package headers...\n",
            "-- Generating lmpinstalledpkgs.h...\n",
            "-- Could NOT find ClangFormat (missing: ClangFormat_EXECUTABLE) (Required is at least version \"8.0\")\n",
            "-- The following tools and libraries have been found and configured:\n",
            " * Git\n",
            " * MPI\n",
            " * OpenMP\n",
            " * JPEG\n",
            " * PNG\n",
            " * ZLIB\n",
            "\n",
            "-- <<< Build configuration >>>\n",
            "   Operating System: Linux Ubuntu 18.04\n",
            "   Build type:       RelWithDebInfo\n",
            "   Install path:     /root/.local\n",
            "   Generator:        Unix Makefiles using /usr/bin/make\n",
            "-- Enabled packages: MANYBODY;MC\n",
            "-- <<< Compilers and Flags: >>>\n",
            "-- C++ Compiler:     /usr/bin/c++\n",
            "      Type:          GNU\n",
            "      Version:       7.5.0\n",
            "      C++ Flags:     -O2 -g -DNDEBUG\n",
            "      Defines:       LAMMPS_SMALLBIG;LAMMPS_MEMALIGN=64;LAMMPS_OMP_COMPAT=3;LAMMPS_JPEG;LAMMPS_PNG;LAMMPS_GZIP;LAMMPS_FFMPEG\n",
            "-- <<< Linker flags: >>>\n",
            "-- Executable name:  lmp\n",
            "-- Static library flags:    \n",
            "-- <<< MPI flags >>>\n",
            "-- MPI_defines:      MPICH_SKIP_MPICXX;OMPI_SKIP_MPICXX;_MPICC_H\n",
            "-- MPI includes:     /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi;/usr/lib/x86_64-linux-gnu/openmpi/include/openmpi/opal/mca/event/libevent2022/libevent;/usr/lib/x86_64-linux-gnu/openmpi/include/openmpi/opal/mca/event/libevent2022/libevent/include;/usr/lib/x86_64-linux-gnu/openmpi/include\n",
            "-- MPI libraries:    /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi_cxx.so;/usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so;\n",
            "-- Configuring done\n",
            "-- Generating done\n",
            "CMake Warning:\n",
            "  Manually-specified variables were not used by the project:\n",
            "\n",
            "    PKG_USER-MEAMC\n",
            "\n",
            "\n",
            "-- Build files have been written to: /content/lammps-29Sep2021/build\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "woS1qsb1tqe8",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "aa78795f-b77a-4af6-e820-d1b7eeee290c"
      },
      "source": [
        "!cmake --build ."
      ],
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "\u001b[35m\u001b[1mScanning dependencies of target angle.h\u001b[0m\n",
            "[  0%] \u001b[34m\u001b[1mGenerating includes/lammps/angle.h\u001b[0m\n",
            "[  0%] Built target angle.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target library.h\u001b[0m\n",
            "[  0%] \u001b[34m\u001b[1mGenerating includes/lammps/library.h\u001b[0m\n",
            "[  0%] Built target library.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target input.h\u001b[0m\n",
            "[  0%] \u001b[34m\u001b[1mGenerating includes/lammps/input.h\u001b[0m\n",
            "[  0%] Built target input.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target kspace.h\u001b[0m\n",
            "[  0%] \u001b[34m\u001b[1mGenerating includes/lammps/kspace.h\u001b[0m\n",
            "[  0%] Built target kspace.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target domain.h\u001b[0m\n",
            "[  0%] \u001b[34m\u001b[1mGenerating includes/lammps/domain.h\u001b[0m\n",
            "[  0%] Built target domain.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target lattice.h\u001b[0m\n",
            "[  1%] \u001b[34m\u001b[1mGenerating includes/lammps/lattice.h\u001b[0m\n",
            "[  1%] Built target lattice.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target group.h\u001b[0m\n",
            "[  1%] \u001b[34m\u001b[1mGenerating includes/lammps/group.h\u001b[0m\n",
            "[  1%] Built target group.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target gitversion\u001b[0m\n",
            "-- Git Directory: /content/lammps-29Sep2021/.git\n",
            "-- Generating lmpgitversion.h...\n",
            "[  1%] Built target gitversion\n",
            "\u001b[35m\u001b[1mScanning dependencies of target force.h\u001b[0m\n",
            "[  1%] \u001b[34m\u001b[1mGenerating includes/lammps/force.h\u001b[0m\n",
            "[  1%] Built target force.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target fix.h\u001b[0m\n",
            "[  1%] \u001b[34m\u001b[1mGenerating includes/lammps/fix.h\u001b[0m\n",
            "[  1%] Built target fix.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target improper.h\u001b[0m\n",
            "[  2%] \u001b[34m\u001b[1mGenerating includes/lammps/improper.h\u001b[0m\n",
            "[  2%] Built target improper.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target lmppython.h\u001b[0m\n",
            "[  3%] \u001b[34m\u001b[1mGenerating includes/lammps/lmppython.h\u001b[0m\n",
            "[  3%] Built target lmppython.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target modify.h\u001b[0m\n",
            "[  3%] \u001b[34m\u001b[1mGenerating includes/lammps/modify.h\u001b[0m\n",
            "[  3%] Built target modify.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target atom.h\u001b[0m\n",
            "[  3%] \u001b[34m\u001b[1mGenerating includes/lammps/atom.h\u001b[0m\n",
            "[  3%] Built target atom.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target comm.h\u001b[0m\n",
            "[  3%] \u001b[34m\u001b[1mGenerating includes/lammps/comm.h\u001b[0m\n",
            "[  3%] Built target comm.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target citeme.h\u001b[0m\n",
            "[  3%] \u001b[34m\u001b[1mGenerating includes/lammps/citeme.h\u001b[0m\n",
            "[  3%] Built target citeme.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target bond.h\u001b[0m\n",
            "[  3%] \u001b[34m\u001b[1mGenerating includes/lammps/bond.h\u001b[0m\n",
            "[  3%] Built target bond.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target neigh_list.h\u001b[0m\n",
            "[  3%] \u001b[34m\u001b[1mGenerating includes/lammps/neigh_list.h\u001b[0m\n",
            "[  3%] Built target neigh_list.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target lammps.h\u001b[0m\n",
            "[  3%] \u001b[34m\u001b[1mGenerating includes/lammps/lammps.h\u001b[0m\n",
            "[  3%] Built target lammps.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target compute.h\u001b[0m\n",
            "[  3%] \u001b[34m\u001b[1mGenerating includes/lammps/compute.h\u001b[0m\n",
            "[  3%] Built target compute.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target timer.h\u001b[0m\n",
            "[  4%] \u001b[34m\u001b[1mGenerating includes/lammps/timer.h\u001b[0m\n",
            "[  4%] Built target timer.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target pair.h\u001b[0m\n",
            "[  4%] \u001b[34m\u001b[1mGenerating includes/lammps/pair.h\u001b[0m\n",
            "[  4%] Built target pair.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target dihedral.h\u001b[0m\n",
            "[  5%] \u001b[34m\u001b[1mGenerating includes/lammps/dihedral.h\u001b[0m\n",
            "[  5%] Built target dihedral.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target memory.h\u001b[0m\n",
            "[  5%] \u001b[34m\u001b[1mGenerating includes/lammps/memory.h\u001b[0m\n",
            "[  5%] Built target memory.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target error.h\u001b[0m\n",
            "[  5%] \u001b[34m\u001b[1mGenerating includes/lammps/error.h\u001b[0m\n",
            "[  5%] Built target error.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target lmptype.h\u001b[0m\n",
            "[  5%] \u001b[34m\u001b[1mGenerating includes/lammps/lmptype.h\u001b[0m\n",
            "[  5%] Built target lmptype.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target neighbor.h\u001b[0m\n",
            "[  6%] \u001b[34m\u001b[1mGenerating includes/lammps/neighbor.h\u001b[0m\n",
            "[  6%] Built target neighbor.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target output.h\u001b[0m\n",
            "[  6%] \u001b[34m\u001b[1mGenerating includes/lammps/output.h\u001b[0m\n",
            "[  6%] Built target output.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target pointers.h\u001b[0m\n",
            "[  6%] \u001b[34m\u001b[1mGenerating includes/lammps/pointers.h\u001b[0m\n",
            "[  6%] Built target pointers.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target universe.h\u001b[0m\n",
            "[  6%] \u001b[34m\u001b[1mGenerating includes/lammps/universe.h\u001b[0m\n",
            "[  6%] Built target universe.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target region.h\u001b[0m\n",
            "[  6%] \u001b[34m\u001b[1mGenerating includes/lammps/region.h\u001b[0m\n",
            "[  6%] Built target region.h\n",
            "\u001b[35m\u001b[1mScanning dependencies of target update.h\u001b[0m\n",
            "[  6%] \u001b[34m\u001b[1mGenerating includes/lammps/update.h\u001b[0m\n",
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            "[100%] \u001b[32m\u001b[1mLinking CXX static library liblammps.a\u001b[0m\n",
            "[100%] Built target lammps\n",
            "\u001b[35m\u001b[1mScanning dependencies of target lmp\u001b[0m\n",
            "[100%] \u001b[32mBuilding CXX object CMakeFiles/lmp.dir/content/lammps-29Sep2021/src/main.cpp.o\u001b[0m\n",
            "[100%] \u001b[32m\u001b[1mLinking CXX executable lmp\u001b[0m\n",
            "[100%] Built target lmp\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "xTT3Itkuzfgq",
        "outputId": "92f463fa-aa8f-4e5a-aacc-2b72c1b0876f"
      },
      "source": [
        "from google.colab import drive\n",
        "drive.mount('/content/drive')"
      ],
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Mounted at /content/drive\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "McHaPIJUtych",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "8b1983df-6b10-48f0-f0ac-bda37860696d"
      },
      "source": [
        "%cd /content/drive/MyDrive/Tutorial"
      ],
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "/content/drive/MyDrive/Tutorial\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "7XBnMF6uwIKh",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "d9419822-fc06-4014-8521-a61365a2f9c1"
      },
      "source": [
        "!/content/lammps-29Sep2021/build/lmp -in in.tensile"
      ],
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "LAMMPS (29 Sep 2021)\n",
            "OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)\n",
            "  using 1 OpenMP thread(s) per MPI task\n",
            "Lattice spacing in x,y,z = 4.0500000 4.0500000 4.0500000\n",
            "Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.500000 40.500000 40.500000)\n",
            "  1 by 1 by 1 MPI processor grid\n",
            "Lattice spacing in x,y,z = 4.0500000 4.0500000 4.0500000\n",
            "Created 4000 atoms\n",
            "  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.500000 40.500000 40.500000)\n",
            "  create_atoms CPU = 0.001 seconds\n",
            "Neighbor list info ...\n",
            "  update every 1 steps, delay 10 steps, check yes\n",
            "  max neighbors/atom: 2000, page size: 100000\n",
            "  master list distance cutoff = 8.28721\n",
            "  ghost atom cutoff = 8.28721\n",
            "  binsize = 4.143605, bins = 10 10 10\n",
            "  2 neighbor lists, perpetual/occasional/extra = 1 1 0\n",
            "  (1) pair eam/alloy, perpetual\n",
            "      attributes: half, newton on\n",
            "      pair build: half/bin/atomonly/newton\n",
            "      stencil: half/bin/3d\n",
            "      bin: standard\n",
            "  (2) compute centro/atom, occasional\n",
            "      attributes: full, newton on\n",
            "      pair build: full/bin/atomonly\n",
            "      stencil: full/bin/3d\n",
            "      bin: standard\n",
            "Setting up Verlet run ...\n",
            "  Unit style    : metal\n",
            "  Current step  : 0\n",
            "  Time step     : 0.001\n",
            "Per MPI rank memory allocation (min/avg/max) = 5.218 | 5.218 | 5.218 Mbytes\n",
            "Step Lx Ly Lz Press Pxx Pyy Pzz PotEng Temp \n",
            "       0         40.5         40.5         40.5    2496.1233    2446.9902    2534.6541    2506.7256       -13440          300 \n",
            "    1000    40.557742    40.557742    40.557742    780.10773    768.50566    776.04263    795.77489   -13363.126    169.17189 \n",
            "    2000    40.573581    40.573581    40.573581    85.256296    2.5136289     170.1902    83.065057   -13356.006    178.00901 \n",
            "    3000    40.580468    40.580468    40.580468    225.24624    185.42636     364.5654    125.74696   -13346.557    182.73335 \n",
            "    4000    40.588153    40.588153    40.588153    36.447911    18.973498    31.021312    59.348922   -13340.448     193.9013 \n",
            "    5000    40.591847    40.591847    40.591847     182.0974    68.023328    389.00854    89.260333   -13335.805    207.68103 \n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "O015WjbbwMxP"
      },
      "source": [
        ""
      ],
      "execution_count": null,
      "outputs": []
    }
  ]
}