forked from lijiext/lammps
50 lines
1.2 KiB
Plaintext
50 lines
1.2 KiB
Plaintext
# sample script to compare and debug GPU accelerated tip4p water
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# use '-sf gpu' to enables the GPU accelerated pair style
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# without it the original lj/cut/tip4p/long from module KSPACE will be used
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units real
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boundary p p p
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atom_style full
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bond_style harmonic
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angle_style harmonic
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atom_modify map array
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pair_style lj/cut/tip4p/long 1 2 1 1 0.1546 9.0 9.0
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pair_modify table 0
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#long-range solver for TIP4P from module KSPACE works on CPU
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suffix off
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newton on
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kspace_style pppm/tip4p 1.0e-5
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suffix on
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read_data data.spce
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pair_coeff * * 0.0 0.0
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pair_coeff 1 1 0.1852 3.1589
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bond_coeff 1 0.0 0.9572
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angle_coeff 1 0.0 104.52
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group water type 1 2
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#maintain the water molecule rigid
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fix 1 water shake 1.0e-4 200 0 b 1 a 1
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fix 2 water nve
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thermo 100
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thermo_style custom step etotal ke pe temp evdwl ecoul elong press
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thermo_modify format float "%.15g"
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velocity water create 300 123
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if $(is_active(package,gpu)) &
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then "dump 11 all custom 1 dump.force_gpu id type x y z fx fy fz"&
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else "dump 11 all custom 1 dump.force_cpu id type x y z fx fy fz"
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dump_modify 11 sort id
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timestep 1
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run 1
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