da1e4e4f25
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14105 f3b2605a-c512-4ea7-a41b-209d697bcdaa
29 lines
627 B
Modula-2
29 lines
627 B
Modula-2
# NOTE: This script can be modified for different pair styles
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# See in.elastic for more info.
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reset_timestep 0
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# Choose potential
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pair_style sw
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pair_coeff * * Si.sw Si
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# Setup neighbor style
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neighbor 1.0 nsq
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neigh_modify once no every 1 delay 0 check yes
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# Setup output
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fix avp all ave/time ${nevery} ${nrepeat} ${nfreq} c_thermo_press mode vector
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thermo ${nthermo}
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thermo_style custom step temp pe press f_avp[1] f_avp[2] f_avp[3] f_avp[4] f_avp[5] f_avp[6]
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thermo_modify norm no
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# Setup MD
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timestep ${timestep}
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fix 4 all nve
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if "${thermostat} == 1" then &
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"fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed}"
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