45 lines
1.2 KiB
Fortran
45 lines
1.2 KiB
Fortran
program simple
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use LAMMPS
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implicit none
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type (lammps_instance) :: lmp
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double precision :: compute, fix, fix2
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double precision, dimension(:), allocatable :: compute_v, mass, r
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double precision, dimension(:,:), allocatable :: x
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real, dimension(:,:), allocatable :: x_r
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call lammps_open_no_mpi ('',lmp)
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call lammps_file (lmp, 'in.simple')
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call lammps_command (lmp, 'run 500')
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call lammps_extract_fix (fix, lmp, '2', 0, 1, 1, 1)
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print *, 'Fix is ', fix
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call lammps_extract_fix (fix2, lmp, '4', 0, 2, 1, 1)
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print *, 'Fix 2 is ', fix2
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call lammps_extract_compute (compute, lmp, 'thermo_temp', 0, 0)
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print *, 'Compute is ', compute
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call lammps_extract_compute (compute_v, lmp, 'thermo_temp', 0, 1)
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print *, 'Vector is ', compute_v
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call lammps_extract_atom (mass, lmp, 'mass')
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print *, 'Mass is ', mass
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call lammps_extract_atom (x, lmp, 'x')
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if ( .not. allocated (x) ) print *, 'x is not allocated'
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print *, 'x is ', x(1,:)
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call lammps_extract_atom (x_r, lmp, 'x')
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if ( .not. allocated (x_r) ) print *, 'x is not allocated'
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print *, 'x_r is ', x_r(1,:)
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call lammps_get_coords (lmp, r)
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print *, 'r is ', r(1:3)
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call lammps_close (lmp)
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end program simple
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