LAMMPS (23 Oct 2017) using 1 OpenMP thread(s) per MPI task # 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} region box block 0 5.0 0 ${lbox} 0 ${lbox} region box block 0 5.0 0 5.0 0 ${lbox} region box block 0 5.0 0 5.0 0 5.0 create_box 1 box Created orthogonal box = (0 0 0) to (5 5 5) 1 by 1 by 1 MPI processor grid # lj parameters pair_coeff * * 1.0 1.0 mass * 1.0 # gcmc fix mygcmc all gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp} fix mygcmc all gcmc 1 100 100 1 29494 2.0 ${mu} ${disp} fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 ${disp} fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 1.0 # atom count variable type1 atom "type==1" group type1 dynamic all var type1 dynamic group type1 defined 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}) variable muex equal -1.25-${temp}*ln(density*${lambda}+${nugget}) variable muex equal -1.25-2.0*ln(density*${lambda}+${nugget}) variable muex equal -1.25-2.0*ln(density*1+${nugget}) variable muex equal -1.25-2.0*ln(density*1+1e-08) 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]+${nugget}) variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+1e-08) variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget}) variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+1e-08) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget}) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+1e-08) 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 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 3.3 ghost atom cutoff = 3.3 binsize = 1.65, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 0.433 | 0.433 | 0.433 Mbytes Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av 0 0 0 0 -0 0 0 0 0 0 0 0 0 0 1000 2.4038954 2.1735585 -2.7041368 3.5476844 0.496 62 0.064790036 0.06313096 0.1081294 0.54304 1.4513524 -0.025479219 64.98 2000 2.0461168 1.1913842 -2.9880181 3.0212194 0.512 64 0.067416408 0.066335853 0.11306166 0.52736 1.3274665 0.034690004 62.97 3000 1.7930436 1.3788681 -3.2212667 2.6505861 0.552 69 0.067733191 0.066877836 0.1133516 0.5344 1.3834744 0.0070582537 63.5 4000 1.981449 1.2541054 -2.8222868 2.9217977 0.472 59 0.068546991 0.067856412 0.11442807 0.52504 1.3815629 0.043309657 62.17 5000 2.0946818 1.0701629 -3.5213291 3.0977688 0.568 71 0.06813743 0.067567891 0.11342906 0.53824 1.4049567 -0.0054539777 64.15 6000 1.9793484 0.68224187 -3.410211 2.9247088 0.536 67 0.067797628 0.067420108 0.11295333 0.5384 1.401683 -0.0066894359 64.37 7000 2.1885798 1.6745012 -3.185499 3.2345922 0.544 68 0.068630201 0.068261832 0.11403705 0.5244 1.449239 0.045987399 62.33 8000 2.2175324 1.5897263 -3.078898 3.2759002 0.528 66 0.068180395 0.067899629 0.11332691 0.53928 1.5488388 -0.01075766 64.29 9000 1.8610779 1.0396231 -2.923262 2.7465908 0.496 62 0.068346453 0.068028117 0.1134132 0.52912 1.4352871 0.027082544 62.87 10000 2.1079271 1.1746643 -2.9112062 3.1091925 0.48 60 0.068352878 0.068054948 0.11335434 0.5316 1.4462327 0.018503094 63.2 Loop time of 20.4081 on 1 procs for 10000 steps with 60 atoms Performance: 211680.375 tau/day, 490.001 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46484 | 0.46484 | 0.46484 | 0.0 | 2.28 Neigh | 1.1447 | 1.1447 | 1.1447 | 0.0 | 5.61 Comm | 0.1696 | 0.1696 | 0.1696 | 0.0 | 0.83 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 18.607 | 18.607 | 18.607 | 0.0 | 91.17 Other | | 0.02194 | | | 0.11 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 663 ave 663 max 663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2133 ave 2133 max 2133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2133 Ave neighs/atom = 35.55 Neighbor list builds = 10000 Dangerous builds = 0 Total wall time: 0:00:20