diff --git a/examples/cij_nvt/in.ljfcc b/examples/cij_nvt/in.ljfcc index 08b0cd67dc..9583f113a7 100644 --- a/examples/cij_nvt/in.ljfcc +++ b/examples/cij_nvt/in.ljfcc @@ -9,35 +9,39 @@ # adjustable parameters -variable nsteps index 50 # length of run -variable nthermo index 10 # thermo output interval -variable nlat index 3 # size of box -variable delta index 1.0e-6 # strain size -variable temp index 0.3 # temperature -variable rho index 0.8442 # reduced density +variable nsteps index 50 # length of run +variable nthermo index 10 # thermo output interval +variable nlat index 3 # size of box +variable delta index 1.0e-6 # strain size +variable temp index 0.3 # temperature +variable rho index 0.8442 # reduced density -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc ${rho} -region box block 0 ${nlat} 0 ${nlat} 0 ${nlat} -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc ${rho} +region box block 0 ${nlat} 0 ${nlat} 0 ${nlat} +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create ${temp} 87287 loop geom +velocity all create ${temp} 87287 loop geom -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 -neighbor 0.0 bin -neigh_modify every 1 delay 0 check no +neighbor 0.0 bin +neigh_modify every 1 delay 0 check no -fix 1 all nve +fix 1 all nvt temp ${temp} ${temp} 0.1 -compute born all born/matrix -thermo ${nthermo} -thermo_style custom step temp pe press c_born[*] +run 100 -run ${nsteps} +compute born all born/matrix +variable born vector c_born/vol +thermo ${nthermo} +thermo_style custom step temp pe press v_born[1] v_born[2] v_born[3] v_born[4] v_born[5] v_born[6] v_born[7] v_born[8] v_born[9] v_born[10] v_born[11] v_born[12] v_born[13] v_born[14] v_born[15] v_born[16] v_born[17] v_born[18] v_born[19] v_born[20] v_born[21] +thermo_modify line multi + +run ${nsteps} diff --git a/examples/cij_nvt/in.ljfcc_both b/examples/cij_nvt/in.ljfcc_both index 89037083bf..2cfc3107f5 100644 --- a/examples/cij_nvt/in.ljfcc_both +++ b/examples/cij_nvt/in.ljfcc_both @@ -11,41 +11,44 @@ # adjustable parameters -variable nsteps index 50 # length of run -variable nthermo index 10 # thermo output interval -variable nlat index 3 # size of box -variable delta index 1.0e-8 # strain size -variable temp index 0.3 # temperature -variable rho index 0.8442 # reduced density +variable nsteps index 200 # length of run +variable nthermo index 10 # thermo output interval +variable nlat index 3 # size of box +variable delta index 1.0e-8 # strain size +variable temp index 0.3 # temperature +variable rho index 0.8442 # reduced density -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc ${rho} -region box block 0 ${nlat} 0 ${nlat} 0 ${nlat} -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc ${rho} +region box block 0 ${nlat} 0 ${nlat} 0 ${nlat} +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create ${temp} 87287 loop geom +velocity all create ${temp} 87287 loop geom -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 -neighbor 0.0 bin -neigh_modify every 1 delay 0 check no +neighbor 0.0 bin +neigh_modify every 1 delay 0 check no -fix 1 all nve +fix 1 all nvt temp ${temp} ${temp} 0.1 +variable vol equal vol compute myvirial all pressure NULL virial -compute bornnum all born/matrix numdiff ${delta} myvirial -compute born all born/matrix -variable bornrel vector 1.0-c_bornnum/c_born +compute bornnum all born/matrix numdiff ${delta} myvirial +compute born all born/matrix +variable bornrel vector 1.0-c_bornnum/c_born*v_vol +fix bornrel all ave/time 1 1 ${nthermo} v_bornrel mode vector ave running -thermo ${nthermo} -thermo_style custom step temp pe press & +thermo ${nthermo} +thermo_style custom step temp pe press & v_bornrel[1] v_bornrel[2] v_bornrel[3] v_bornrel[4] v_bornrel[5] v_bornrel[6] v_bornrel[7] v_bornrel[8] v_bornrel[9] v_bornrel[10] v_bornrel[11] v_bornrel[12] v_bornrel[13] v_bornrel[14] v_bornrel[15] v_bornrel[16] v_bornrel[17] v_bornrel[18] v_bornrel[19] v_bornrel[20] v_bornrel[21] +thermo_modify line multi -run ${nsteps} +run ${nsteps} diff --git a/examples/cij_nvt/in.ljfcc_num b/examples/cij_nvt/in.ljfcc_num index af5fa02c6e..c45f3aba80 100644 --- a/examples/cij_nvt/in.ljfcc_num +++ b/examples/cij_nvt/in.ljfcc_num @@ -11,37 +11,40 @@ # adjustable parameters -variable nsteps index 50 # length of run -variable nthermo index 10 # thermo output interval -variable nlat index 3 # size of box -variable delta index 1.0e-6 # strain size -variable temp index 0.3 # temperature -variable rho index 0.8442 # reduced density +variable nsteps index 50 # length of run +variable nthermo index 10 # thermo output interval +variable nlat index 3 # size of box +variable delta index 1.0e-6 # strain size +variable temp index 0.3 # temperature +variable rho index 0.8442 # reduced density -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc ${rho} -region box block 0 ${nlat} 0 ${nlat} 0 ${nlat} -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc ${rho} +region box block 0 ${nlat} 0 ${nlat} 0 ${nlat} +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create ${temp} 87287 loop geom +velocity all create ${temp} 87287 loop geom -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 -neighbor 0.0 bin -neigh_modify every 1 delay 0 check no +neighbor 0.0 bin +neigh_modify every 1 delay 0 check no -fix 1 all nve +fix 1 all nvt temp ${temp} ${temp} 0.1 + +run 100 compute myvirial all pressure NULL virial -compute born all born/matrix numdiff ${delta} myvirial -thermo ${nthermo} -thermo_style custom step temp pe press c_born[*] +compute born all born/matrix numdiff ${delta} myvirial +thermo ${nthermo} +thermo_style custom step temp pe press c_myvirial[*] c_born[*] +thermo_modify line multi -run ${nsteps} +run ${nsteps}