27 lines
512 B
Python
Executable File
27 lines
512 B
Python
Executable File
#!/usr/bin/env python -i
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infile = 'in.simple'
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me = 0
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from lammps import lammps
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lmp = lammps()
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# run infile one line at a time
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lines = open(infile,'r').readlines()
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for line in lines: lmp.command(line)
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lmp.command("run 10")
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x = lmp.gather_atoms("x",1,3)
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epsilon = 0.1
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x[0] += epsilon
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lmp.scatter_atoms("x",1,3,x)
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lmp.command("run 1");
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f = lmp.extract_atom("f",3)
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print "Force on 1 atom via extract_atom: ",f[0][0]
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fx = lmp.extract_variable("fx","all",1)
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print "Force on 1 atom via extract_variable:",fx[0]
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