diff --git a/examples/gcmc/in.gcmc.lj.max b/examples/gcmc/in.gcmc.lj.max deleted file mode 100644 index 519ac162fa..0000000000 --- a/examples/gcmc/in.gcmc.lj.max +++ /dev/null @@ -1,70 +0,0 @@ -# GCMC for LJ simple fluid, no dynamics -# T = 2.0 -# rho ~ 0.5 -# p ~ 1.5 -# mu_ex ~ 0.0 -# comparable to Frenkel and Smit GCMC Case Study, Figure 5.8 - -# variables modifiable using -var command line switch - -variable mu index -1.25 -variable temp index 2.0 -variable disp index 1.0 -variable lbox index 5.0 - -# global model settings - -units lj -atom_style atomic -pair_style lj/cut 3.0 -pair_modify tail no # turn of to avoid triggering full_energy - -# box - -region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} -create_box 1 box - -# lj parameters - -pair_coeff * * 1.0 1.0 -mass * 1.0 - -# we recommend setting up a dedicated group for gcmc - -group gcmcgroup type 1 - -# gcmc - -fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp} max 50 - -# atom count - -variable type1 atom "type==1" -group type1 dynamic gcmcgroup var type1 -variable n1 equal count(type1) - -# averaging - -variable rho equal density -variable p equal press -variable nugget equal 1.0e-8 -variable lambda equal 1.0 -variable muex equal ${mu}-${temp}*ln(density*${lambda}+${nugget}) -fix ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat -variable rhoav equal f_ave[1] -variable pav equal f_ave[2] -variable muexav equal f_ave[3] -variable n1av equal f_ave[4] - -# output - -variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+${nugget}) -variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget}) -variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget}) -compute_modify thermo_temp dynamic yes -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av -thermo 1000 - -# run - -run 10000