102 lines
3.8 KiB
Python
102 lines
3.8 KiB
Python
import sys,os,unittest
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from ctypes import *
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from lammps import lammps, LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR
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# add timestep dependent force
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def callback_one(lmp, ntimestep, nlocal, tag, x, f):
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for i in range(nlocal):
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f[i][0] = float(ntimestep)
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f[i][1] = float(ntimestep)
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f[i][2] = float(ntimestep)
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if ntimestep < 10:
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lmp.fix_external_set_energy_global("ext", 0.5)
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lmp.fix_external_set_vector("ext", 1, ntimestep)
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lmp.fix_external_set_vector("ext", 3, 1.0)
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lmp.fix_external_set_vector("ext", 4, -0.25)
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else:
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lmp.fix_external_set_energy_global("ext", 1.0)
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lmp.fix_external_set_vector("ext", 2, ntimestep)
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lmp.fix_external_set_vector("ext", 5, -1.0)
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lmp.fix_external_set_vector("ext", 6, 0.25)
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class PythonExternal(unittest.TestCase):
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def testExternalCallback(self):
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"""Test fix external from Python with pf/callback"""
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machine=None
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if 'LAMMPS_MACHINE_NAME' in os.environ:
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machine=os.environ['LAMMPS_MACHINE_NAME']
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lmp=lammps(name=machine, cmdargs=['-nocite', '-log','none', '-echo', 'screen'])
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# a few commands to set up simple system
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basic_system="""lattice sc 1.0
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region box block -1 1 -1 1 -1 1
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create_box 1 box
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create_atoms 1 box
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mass 1 1.0
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pair_style zero 0.1
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pair_coeff 1 1
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velocity all set 0.1 0.0 -0.1
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thermo_style custom step temp pe ke etotal press
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thermo 5
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fix 1 all nve
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fix ext all external pf/callback 5 1
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fix_modify ext energy yes virial yes
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"""
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lmp.commands_string(basic_system)
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lmp.fix_external_set_vector_length("ext",6);
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lmp.set_fix_external_callback("ext",callback_one,lmp)
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lmp.command("run 10 post no")
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self.assertAlmostEqual(lmp.get_thermo("temp"),1.0/30.0,14)
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self.assertAlmostEqual(lmp.get_thermo("pe"),1.0/8.0,14)
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val = 0.0
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for i in range(0,6):
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val += lmp.extract_fix("ext",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,nrow=i)
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self.assertAlmostEqual(val,15.0,14)
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def testExternalArray(self):
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"""Test fix external from Python with pf/array"""
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machine=None
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if 'LAMMPS_MACHINE_NAME' in os.environ:
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machine=os.environ['LAMMPS_MACHINE_NAME']
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lmp=lammps(name=machine, cmdargs=['-nocite', '-log','none', '-echo', 'screen'])
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# a few commands to set up simple system
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basic_system="""lattice sc 1.0
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region box block -1 1 -1 1 -1 1
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create_box 1 box
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create_atoms 1 box
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mass 1 1.0
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pair_style zero 0.1
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pair_coeff 1 1
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velocity all set 0.1 0.0 -0.1
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thermo 5
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fix 1 all nve
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fix ext all external pf/array 1
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"""
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lmp.commands_string(basic_system)
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force = lmp.fix_external_get_force("ext");
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nlocal = lmp.extract_setting("nlocal");
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for i in range(nlocal):
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force[i][0] = 0.0
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force[i][1] = 0.0
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force[i][2] = 0.0
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lmp.command("run 5 post no")
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self.assertAlmostEqual(lmp.get_thermo("temp"),4.0/525.0,14)
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force = lmp.fix_external_get_force("ext");
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nlocal = lmp.extract_setting("nlocal");
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for i in range(nlocal):
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force[i][0] = 6.0
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force[i][1] = 6.0
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force[i][2] = 6.0
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lmp.command("run 5 post no")
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self.assertAlmostEqual(lmp.get_thermo("temp"),1.0/30.0,14)
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##############################
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if __name__ == "__main__":
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unittest.main()
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