diff --git a/examples/USER/awpmd/H/README b/examples/USER/awpmd/H/README new file mode 100644 index 0000000000..9ddce2c6f5 --- /dev/null +++ b/examples/USER/awpmd/H/README @@ -0,0 +1 @@ +These examples demonstrates the use of AWPMD for H atom and H2 molecule. diff --git a/examples/USER/awpmd/H/data.h_atom b/examples/USER/awpmd/H/data.h_atom new file mode 100644 index 0000000000..eda2da9b31 --- /dev/null +++ b/examples/USER/awpmd/H/data.h_atom @@ -0,0 +1,18 @@ +Created by AJB + +2 atoms +2 atom types + +-0.529177 0.529177 xlo xhi +-0.529177 0.529177 ylo yhi +-0.529177 0.529177 zlo zhi + +Masses + +1 1.000794 # H nuclei mass +2 0.000544616997098749 # electron mass + +Atoms + +1 1 1.0 0 0.000000 0 1.0 0.0 0.0 0.0 0.0 # 0-tag 1-type 2-q 3-spin 4-eradius 5-etag 6-cs_re 7-cs_im 8-x 9-y 10-z +2 2 -1.0 1 0.861555 1 1.0 0.0 0.0 0.0 0.0 diff --git a/examples/USER/awpmd/H/data.h_molecule b/examples/USER/awpmd/H/data.h_molecule new file mode 100644 index 0000000000..f16454182d --- /dev/null +++ b/examples/USER/awpmd/H/data.h_molecule @@ -0,0 +1,25 @@ +Created by AJB + +4 atoms +2 atom types + +-0.529177 0.529177 xlo xhi +-0.529177 0.529177 ylo yhi +-0.529177 0.529177 zlo zhi + +Masses + +1 1.000794 # H nuclei mass +2 0.000544616997098749 # electron mass + + + +Atoms + +1 1 1.0 0 0.000000 0 1.0 0.0 -0.1322943 0.000000 0.000000 # 0-tag 1-type 2-q 3-spin 4-eradius 5-etag 6-cs_re 7-cs_im 8-x 9-y 10-z +2 2 -1.0 1 0.1 3 1.0 0.0 -0.1322943 0.000000 0.000000 +3 1 1.0 0 0.000000 0 1.0 0.0 0.1322943 0.000000 0.000000 +4 2 -1.0 -1 0.1 4 1.0 0.0 0.1322943 0.000000 0.000000 + + +5 2 -1.0 -1 0.1 4 1.0 0.0 0.264589 0.000000 0.000000 # additional WP for the second electron diff --git a/examples/USER/awpmd/H/in.h_atom b/examples/USER/awpmd/H/in.h_atom new file mode 100644 index 0000000000..4292dec1bb --- /dev/null +++ b/examples/USER/awpmd/H/in.h_atom @@ -0,0 +1,40 @@ +variable sname index h_atom +log ${sname}.spe.log + +units real +newton on +boundary p p p +processors 1 * * + + +atom_style wavepacket + +read_data data.${sname} + +#neighbor 2.0 nsq + +pair_style awpmd/cut -1. hartree ermscale 0.99 free flex_press +pair_coeff * * + + + +timestep 0.001 + +fix 1 all nve/awpmd + +communicate single vel yes + +compute energies all pair awpmd/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] + +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) + +thermo 1 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press + +run 0 diff --git a/examples/USER/awpmd/H/in.h_molecule b/examples/USER/awpmd/H/in.h_molecule new file mode 100644 index 0000000000..501846663e --- /dev/null +++ b/examples/USER/awpmd/H/in.h_molecule @@ -0,0 +1,40 @@ +variable sname index h_molecule +log ${sname}.spe.log + +units real +newton on +boundary p p p +processors 1 * * + + +atom_style wavepacket + +read_data data.${sname} + +#neighbor 2.0 nsq + +pair_style awpmd/cut -1. hartree ermscale 0.99 free flex_press +pair_coeff * * + + + +timestep 0.001 + +fix 1 all nve/awpmd + +communicate single vel yes + +compute energies all pair awpmd/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] + +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) + +thermo 1 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press + +run 0