LAMMPS (8 Feb 2023) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) 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 2 by 2 MPI processor grid # lj parameters pair_coeff * * 1.0 1.0 mass * 1.0 # we recommend setting up a dedicated group for gcmc group gcmcgroup type 1 0 atoms in group gcmcgroup # gcmc fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp} fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 ${mu} ${disp} fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 -1.25 ${disp} fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 -1.25 1.0 # atom count variable type1 atom "type==1" group type1 dynamic gcmcgroup 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 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 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 bin: standard Per MPI rank memory allocation (min/avg/max) = 0.4492 | 0.4492 | 0.4492 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 2.4378552 1.9014939 -3.23439 3.6030066 0.544 68 0.073050445 0.070796636 0.11934255 0.52552 1.3006333 0.04152087 65.69 2000 1.9339159 1.0360287 -3.5001391 2.8594327 0.56 70 0.069588893 0.068587488 0.11319584 0.542 1.4012888 -0.020696665 67.75 3000 1.8891807 2.2857708 -3.3755633 2.7954769 0.592 74 0.068329031 0.067640916 0.11187803 0.53536 1.3380926 0.0062359288 66.92 4000 2.0436517 1.7600211 -3.4067452 3.0229014 0.576 72 0.067464211 0.067003868 0.11060324 0.54144 1.4484907 -0.016246603 67.68 5000 2.1512268 1.0811095 -3.2418366 3.1786785 0.536 67 0.066830654 0.066717982 0.1094094 0.54368 1.4962073 -0.025791643 67.96 6000 2.128931 1.5444487 -3.1904474 3.1450116 0.528 66 0.067479197 0.067193531 0.1104464 0.53112 1.4247377 0.019908014 66.39 7000 1.8194311 0.72981963 -3.6601329 2.6912418 0.576 72 0.068131849 0.067910074 0.11182024 0.51968 1.4517098 0.063444774 64.96 8000 1.947817 0.74570466 -3.0935809 2.8753489 0.504 63 0.068034071 0.067855883 0.11217045 0.53304 1.4924302 0.012298733 66.63 9000 1.8942389 1.3367401 -2.8925016 2.7962574 0.504 63 0.068117479 0.067943081 0.11236152 0.536 1.4091106 0.0011494886 67 10000 2.2092799 0.95517153 -2.9117781 3.2586879 0.48 60 0.068264792 0.068016591 0.11310789 0.52272 1.4774174 0.051284873 65.34 Loop time of 14.6475 on 4 procs for 10000 steps with 60 atoms Performance: 294930.892 tau/day, 682.710 timesteps/s, 40.963 katom-step/s 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079336 | 0.086188 | 0.093829 | 2.2 | 0.59 Neigh | 0.25224 | 0.26194 | 0.26946 | 1.4 | 1.79 Comm | 0.31594 | 0.33181 | 0.34839 | 2.4 | 2.27 Output | 0.00039633 | 0.00063799 | 0.00071881 | 0.0 | 0.00 Modify | 13.956 | 13.957 | 13.958 | 0.0 | 95.29 Other | | 0.01003 | | | 0.07 Nlocal: 15 ave 16 max 14 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 437 ave 446 max 431 min Histogram: 2 0 0 0 0 0 1 0 0 1 Neighs: 529 ave 595 max 437 min Histogram: 1 0 0 0 1 0 0 0 0 2 Total # of neighbors = 2116 Ave neighs/atom = 35.266667 Neighbor list builds = 10000 Dangerous builds = 0 Total wall time: 0:00:14