git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5715 f3b2605a-c512-4ea7-a41b-209d697bcdaa

examples/USER/eff/Li-solid/README

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+Lithium fcc example, verifies global pressure, computed through the total virials and kinetics,
+is equal to the sum of atomic virials and kinetics.
+

examples/USER/eff/Li-solid/in.Li.ang

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+variable        sname index Li.ang
+log             ${sname}.spe.log
+
+units           real
+newton          on
+boundary        p p p
+dielectric	1.0
+
+atom_style      electron
+
+#read_data       data.${sname}
+read_restart	${sname}.min.restart
+
+pair_style      eff/cut 11.049221 1 1
+pair_coeff      * *
+
+communicate	single vel yes
+
+neigh_modify	one 2000 page 20000
+
+compute         peratom all stress/atom
+compute         p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
+variable        press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
+
+compute         effTemp all temp/eff
+compute         effPress all pressure effTemp
+
+compute         energies all pair eff/cut
+variable        eke equal c_energies[1]
+variable        epauli equal c_energies[2]
+variable        ecoul equal c_energies[3]
+variable        erres equal c_energies[4]
+
+thermo          100
+thermo_style    custom step etotal pe ke v_eke v_epauli v_ecoul v_erres press v_press temp
+thermo_modify	temp effTemp press effPress flush yes	
+
+#min_style	cg
+#minimize	0 1e-6 100 1000
+#write_restart	${sname}.min.restart
+
+timestep	0.005
+
+velocity        all create 10.0 4928459 rot yes mom yes dist gaussian
+fix 		0 all temp/rescale/eff 1 10.0 3000.0 0.05 1.0
+#fix		0 all langevin/eff 3000.0 3000.0 10.0 699483
+fix		1 all nve/eff
+
+run		1000
+unfix		0
+unfix		1
+
+fix		1 all nvt/eff temp 3000.0 3000.0 100.0
+dump            1 all custom 1000 ${sname}.nvt.lammpstrj id type q spin eradius x y z vx vy vz ervel
+
+run 		100000
+

examples/USER/eff/Li-solid/in.Li.bohr

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+variable        sname index Li.bohr
+log             ${sname}.spe.log
+
+units           electron
+newton          off
+boundary        p p p
+dielectric	1.0
+
+atom_style      electron
+
+read_data       data.${sname}
+
+pair_style      eff/cut 20.88 1 1
+pair_coeff      * *
+
+communicate	single vel yes
+
+neigh_modify	one 2000 page 20000
+
+compute         peratom all stress/atom
+compute         p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
+variable        press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
+
+compute         effTemp all temp/eff
+compute         effPress all pressure effTemp
+
+compute         energies all pair eff/cut
+variable        eke equal c_energies[1]
+variable        epauli equal c_energies[2]
+variable        estatics equal c_energies[3]
+variable        errestrain equal c_energies[4]
+
+thermo          10
+thermo_style    custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain press v_press temp
+thermo_modify   temp effTemp press effPress
+
+min_style	cg
+minimize	0 1e-6 100 2000
+
+fix 		0 all temp/rescale/eff 1 0.0 3000.0 0.02 0.5
+
+fix		1 all npt/eff temp 3000.0 3000.0 0.1 iso 1e7 1e7 1.0
+dump            1 all custom 100 ${sname}.spe.lammpstrj id type q spin eradius x y z
+
+run 		1000
+