67 lines
2.5 KiB
Bash
Executable File
67 lines
2.5 KiB
Bash
Executable File
#!/bin/sh
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if [ ! -f pllammps.so ]
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then \
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echo "Need to compile 'pllammps.so' first for this script to work"
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exit 1
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fi
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cat > example.pl <<EOF
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use pllammps;
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\$osinfo = pllammps::lammps_get_os_info(512);
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print("\$osinfo\n");
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\$lmp = pllammps::lammps_open_no_mpi(0,undef,undef);
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\$ver = pllammps::lammps_version(\$lmp);
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\$npair_styles = pllammps::lammps_style_count(\$lmp, "pair");
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print("LAMMPS includes \$npair_styles pair styles\n");
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for (my \$i=0; \$i < 10; ++\$i) {
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@res = pllammps::lammps_style_name(\$lmp, "pair", \$i, 128);
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if (\$res[0] == 1) {
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print("Style \$i: \$res[1]\n");
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}
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}
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pllammps::lammps_command(\$lmp, "units real");
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pllammps::lammps_command(\$lmp, "lattice fcc 2.5");
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pllammps::lammps_command(\$lmp, "region box block -5 5 -5 5 -5 5");
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pllammps::lammps_command(\$lmp, "create_box 1 box");
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pllammps::lammps_command(\$lmp, "create_atoms 1 box");
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\$boxlo_p = pllammps::new_double_1d(3);
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\$boxhi_p = pllammps::new_double_1d(3);
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\$xy_p = pllammps::new_double_p();
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\$yz_p = pllammps::new_double_p();
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\$xz_p = pllammps::new_double_p();
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\$pflags_p = pllammps::new_int_1d(3);
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\$boxflag_p = pllammps::new_int_p();
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pllammps::lammps_extract_box(\$lmp, \$boxlo_p, \$boxhi_p, \$xy_p, \$yz_p, \$xz_p, \$pflags_p, \$boxflag_p);
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printf "boxlo: %g %g %g\n", pllammps::double_1d_getitem(\$boxlo_p, 0), pllammps::double_1d_getitem(\$boxlo_p, 1), pllammps::double_1d_getitem(\$boxlo_p, 2);
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printf "boxhi: %g %g %g\n", pllammps::double_1d_getitem(\$boxhi_p, 0), pllammps::double_1d_getitem(\$boxhi_p, 1), pllammps::double_1d_getitem(\$boxhi_p, 2);
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printf "xy/yz/xz: %g %g %g\n", pllammps::double_p_value(\$xy_p), pllammps::double_p_value(\$yz_p), pllammps::double_p_value(\$xz_p);
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printf "periodicity: %d %d %d\n", pllammps::int_1d_getitem(\$pflags_p, 0), pllammps::int_1d_getitem(\$pflags_p, 1), pllammps::int_1d_getitem(\$pflags_p, 2);
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printf "boxflag: %d\n", pllammps::int_p_value(\$boxflag_p);
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pllammps::delete_double_1d(\$boxlo_p);
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pllammps::delete_double_1d(\$boxhi_p);
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pllammps::delete_int_1d(\$pflags_p);
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pllammps::delete_double_p(\$xy_p);
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pllammps::delete_double_p(\$yz_p);
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pllammps::delete_double_p(\$xz_p);
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pllammps::delete_int_p(\$boxflag_p);
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print "LAMMPS version ", \$ver, "\n";
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print "Number of created atoms: ", pllammps::lammps_get_natoms(\$lmp), "\n";
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print "Current size of timestep: ", pllammps::double_p_value(pllammps::void_p_to_double_p(pllammps::lammps_extract_global(\$lmp,"dt"))), "\n";
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pllammps::lammps_close(\$lmp)
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EOF
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PERL5LIB=${PWD}:${PERL5LIB-${PWD}}
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export PERL5LIB
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@PERL_EXECUTABLE@ example.pl
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