Loading examples/hugoniostat/in.nphug +20 −8 Original line number Diff line number Diff line # This script reproduces the damped and undamped # stress trajectories in Fig. 1 in # This script reproduces stress trajectories from Fig. 1 in # Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004) # # Three thermostatting scenarios are visited: undamped (nodrag), # damped (drag) and Nose-Hoover chain (nhchains). # # The axial and shear stress trajectories are printed to the # file "stress_vs_t.dat". For the damped case, the original figure # seems to be a plot of 2*tau, rather than tau. # # The script also demonstrates how to # orient a crystal along <110>, # and how to use the lj/cubic pair style. units lj boundary p p p Loading @@ -24,6 +34,8 @@ create_atoms 1 box pair_style lj/cubic pair_coeff * * 1.0 0.8908987 # Relax box dimensions fix 3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100 thermo 100 Loading Loading @@ -51,7 +63,7 @@ reset_timestep 0 # Pzz = 40.0, drag/damping term off fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0 drag 0.0 tchain 1 pchain 0 fix myhug all nphug temp 1.0 1.0 10.0 z 40.0 40.0 70.0 drag 0.0 tchain 1 pchain 0 # Specify reference state from paper, times 1000 atoms Loading @@ -67,7 +79,7 @@ variable dele equal f_myhug[1] # energy delta [temperature] variable us equal f_myhug[2] # shock velocity [distance/time] variable up equal f_myhug[3] # particle velocity [distance/time] variable pzz equal pzz # axial stress variable tau equal (pzz-0.5*(pxx+pyy)) # shear stress variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress variable time equal dt*step thermo 10 Loading Loading @@ -107,13 +119,13 @@ variable dele equal f_myhug[1] # energy delta [temperature] variable us equal f_myhug[2] # shock velocity [distance/time] variable up equal f_myhug[3] # particle velocity [distance/time] variable pzz equal pzz # axial stress variable tau equal (pzz-0.5*(pxx+pyy)) # shear stress variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress variable time equal dt*step thermo 10 thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (no drag)' fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (with drag)' run 10000 Loading Loading @@ -147,13 +159,13 @@ variable dele equal f_myhug[1] # energy delta [temperature] variable us equal f_myhug[2] # shock velocity [distance/time] variable up equal f_myhug[3] # particle velocity [distance/time] variable pzz equal pzz # axial stress variable tau equal (pzz-0.5*(pxx+pyy)) # shear stress variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress variable time equal dt*step thermo 10 thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (no drag)' fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (Nose-Hoover chain)' run 10000 Loading
examples/hugoniostat/in.nphug +20 −8 Original line number Diff line number Diff line # This script reproduces the damped and undamped # stress trajectories in Fig. 1 in # This script reproduces stress trajectories from Fig. 1 in # Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004) # # Three thermostatting scenarios are visited: undamped (nodrag), # damped (drag) and Nose-Hoover chain (nhchains). # # The axial and shear stress trajectories are printed to the # file "stress_vs_t.dat". For the damped case, the original figure # seems to be a plot of 2*tau, rather than tau. # # The script also demonstrates how to # orient a crystal along <110>, # and how to use the lj/cubic pair style. units lj boundary p p p Loading @@ -24,6 +34,8 @@ create_atoms 1 box pair_style lj/cubic pair_coeff * * 1.0 0.8908987 # Relax box dimensions fix 3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100 thermo 100 Loading Loading @@ -51,7 +63,7 @@ reset_timestep 0 # Pzz = 40.0, drag/damping term off fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0 drag 0.0 tchain 1 pchain 0 fix myhug all nphug temp 1.0 1.0 10.0 z 40.0 40.0 70.0 drag 0.0 tchain 1 pchain 0 # Specify reference state from paper, times 1000 atoms Loading @@ -67,7 +79,7 @@ variable dele equal f_myhug[1] # energy delta [temperature] variable us equal f_myhug[2] # shock velocity [distance/time] variable up equal f_myhug[3] # particle velocity [distance/time] variable pzz equal pzz # axial stress variable tau equal (pzz-0.5*(pxx+pyy)) # shear stress variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress variable time equal dt*step thermo 10 Loading Loading @@ -107,13 +119,13 @@ variable dele equal f_myhug[1] # energy delta [temperature] variable us equal f_myhug[2] # shock velocity [distance/time] variable up equal f_myhug[3] # particle velocity [distance/time] variable pzz equal pzz # axial stress variable tau equal (pzz-0.5*(pxx+pyy)) # shear stress variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress variable time equal dt*step thermo 10 thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (no drag)' fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (with drag)' run 10000 Loading Loading @@ -147,13 +159,13 @@ variable dele equal f_myhug[1] # energy delta [temperature] variable us equal f_myhug[2] # shock velocity [distance/time] variable up equal f_myhug[3] # particle velocity [distance/time] variable pzz equal pzz # axial stress variable tau equal (pzz-0.5*(pxx+pyy)) # shear stress variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress variable time equal dt*step thermo 10 thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (no drag)' fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (Nose-Hoover chain)' run 10000
