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Added examples/cij_nvt/in.lj* changes to make Git happy.

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Germain Clavier
2022-02-08 16:42:33 +01:00
parent 9833e5bc66
commit 9ed13157eb
3 changed files with 81 additions and 71 deletions
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50
examples/cij_nvt/in.ljfcc
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@ -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}

53
examples/cij_nvt/in.ljfcc_both
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@ -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}

49
examples/cij_nvt/in.ljfcc_num
View File

@ -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}