How to run BAGEL — BAGEL Manual

# How to run BAGEL

## Command

BAGEL runs by

    $ BAGEL input.json

Normally you will want to run in parallel using mpirun. BAGEL sends output to the standard I/O stream, so you have to pipe the output in order to save it as a file:

    $ mpirun BAGEL input.json > output.out

## Environment variables

The folowing commands can be used to control the number of threads used by each MPI process of BAGEL:

    $ export BAGEL_NUM_THREADS=16
    $ export MKL_NUM_THREADS=16

The default value for $BAGEL_NUM_THREADS is copied from $OMP_NUM_THREADS or the number of available CPU cores. It is generally recommended to set this variable such that BAGEL_NUM_THREADS times the number of MPI processes equals the number of available cores on your machine.

When you run BAGEL with Intel MPI using a large number (>16) of processes, you have to set:

    $ export I_MPI_SCALABLE_OPTIMIZATION=off

owing to the problem in Intel’s MPI scalable optimization.

## Test input and output

This is an example input file for a simple Hartree–Fock calculation:

    { "bagel" : [

    {
      "title" : "molecule",
      "basis" : "svp",
      "df_basis" : "svp-jkfit",
      "angstrom" : "false",
      "geometry" : [
        { "atom" : "F",  "xyz" : [ -0.000000,     -0.000000,      2.720616]},
        { "atom" : "H",  "xyz" : [ -0.000000,     -0.000000,      0.305956]}
      ]
    },

    {
      "title" : "hf"
    }

    ]}

from which you should get an output file as follows:

    ===============================================================
      BAGEL - Freshly leavened quantum chemistry
    ===============================================================

    *** Geometry ***

    { "atom" : "F", "xyz" : [     -0.000000,     -0.000000,      2.720616 ] },
    { "atom" : "H", "xyz" : [     -0.000000,     -0.000000,      0.305956 ] },

    Number of auxiliary basis functions:       95

    Since a DF basis is specified, we compute 2- and 3-index integrals:
      o Being stored without compression. Storage requirement is 0.000 GB
         - 3-index ints prep                         0.00
         - 3-index ints                              0.02
         - 2-index ints                              0.00
         - computing inverse                         0.02
          elapsed time:        0.05 sec.

    Number of basis functions:       19
    Number of electrons      :       10

      * METHOD: MOLECULE                             0.13

         - Overlap matrix                            0.00
         - Hcore matrix                              0.00
         - Overlap orthog                            0.00

    *** RHF ***

    === Nuclear Repulsion ===

       3.7272328195

        * DIIS with orbital gradients will be used.

         - SCF startup                               0.07

    === RHF iteration (svp) ===

                 o Fock build                                  0.00
        0        -99.70639103          0.06595513           0.00
                 o DIIS                                        0.00
                 o Diag                                        0.00
                 o Post process                                0.00
                 o Fock build                                  0.00
        1        -99.78677680          0.04496384           0.00
                 o DIIS                                        0.00
                 o Diag                                        0.00
                 o Post process                                0.00
                 o Fock build                                  0.00
        2        -99.84655378          0.00434989           0.00
                 o DIIS                                        0.00
                 o Diag                                        0.00
                 o Post process                                0.00
                 o Fock build                                  0.00
        3        -99.84766336          0.00089762           0.00
                 o DIIS                                        0.00
                 o Diag                                        0.00
                 o Post process                                0.00
                 o Fock build                                  0.00
        4        -99.84772173          0.00015090           0.00
                 o DIIS                                        0.00
                 o Diag                                        0.00
                 o Post process                                0.00
                 o Fock build                                  0.00
        5        -99.84772349          0.00002429           0.00
                 o DIIS                                        0.00
                 o Diag                                        0.00
                 o Post process                                0.00
                 o Fock build                                  0.00
        6        -99.84772354          0.00000255           0.00
                 o DIIS                                        0.00
                 o Diag                                        0.00
                 o Post process                                0.00
                 o Fock build                                  0.00
        7        -99.84772354          0.00000043           0.00
                 o DIIS                                        0.00
                 o Diag                                        0.00
                 o Post process                                0.00
                 o Fock build                                  0.00
        8        -99.84772354          0.00000012           0.00
                 o DIIS                                        0.00
                 o Diag                                        0.00
                 o Post process                                0.00
                 o Fock build                                  0.00
        9        -99.84772354          0.00000004           0.00
                 o DIIS                                        0.00
                 o Diag                                        0.00
                 o Post process                                0.00
                 o Fock build                                  0.00
       10        -99.84772354          0.00000000           0.00

      * SCF iteration converged.

      * Permanent dipole moment:
             (    0.000000,    -0.000000,     1.055510) a.u.

      * METHOD: HF                                   0.08

    ===============================================================