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 2 by 2 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) = 0.4477 | 0.4477 | 0.4477 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 1.956397 1.7699101 -2.7889468 2.8864874 0.488 61 0.068894746 0.067229075 0.1141726 0.53288 1.3832798 0.013392866 63.44 2000 2.040943 0.56060899 -2.8001647 3.0077055 0.456 57 0.069858594 0.068831934 0.11629114 0.5232 1.3587174 0.049995794 62.19 3000 2.0004866 1.5736515 -3.3098044 2.9572411 0.552 69 0.069594029 0.068727791 0.11592543 0.53096 1.4129434 0.020022578 63.23 4000 2.1127942 2.642809 -2.8865084 3.1211733 0.528 66 0.070268697 0.069533235 0.11693806 0.52424 1.3444615 0.046884078 62.57 5000 2.3663648 1.354269 -3.1917346 3.4957662 0.528 66 0.070519633 0.069960064 0.11710321 0.52688 1.3595814 0.036270867 62.56 6000 1.9224136 0.82756699 -3.1965 2.839257 0.52 65 0.06985018 0.069474645 0.11628632 0.536 1.47062 0.00141549 63.76 7000 2.0266192 1.5593811 -2.9972341 2.9931606 0.52 65 0.070244693 0.069880791 0.11666541 0.52528 1.3246332 0.040754793 62.2 8000 1.7790467 1.8680568 -2.8028819 2.6275151 0.52 65 0.070454494 0.070172368 0.11736806 0.524 1.4213649 0.047985191 62.03 9000 1.7968847 1.3195587 -3.261001 2.6550983 0.536 67 0.069952011 0.069618327 0.11650087 0.53904 1.4624201 -0.01069837 64.36 10000 2.1566109 1.1015729 -3.4999837 3.1880335 0.552 69 0.069603309 0.069284134 0.11625548 0.53128 1.3587249 0.02075238 63.24 Loop time of 23.8213 on 4 procs for 10000 steps with 69 atoms Performance: 181350.388 tau/day, 419.793 timesteps/s 97.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10935 | 0.11844 | 0.12741 | 2.1 | 0.50 Neigh | 0.33 | 0.33945 | 0.35091 | 1.6 | 1.42 Comm | 0.49249 | 0.51745 | 0.53856 | 2.7 | 2.17 Output | 0.00053334 | 0.0007208 | 0.0007906 | 0.0 | 0.00 Modify | 22.82 | 22.822 | 22.825 | 0.0 | 95.81 Other | | 0.02289 | | | 0.10 Nlocal: 17.25 ave 23 max 10 min Histogram: 1 0 0 0 0 0 2 0 0 1 Nghost: 506.5 ave 519 max 490 min Histogram: 1 0 1 0 0 0 0 0 0 2 Neighs: 705.75 ave 998 max 369 min Histogram: 1 0 0 0 0 1 1 0 0 1 Total # of neighbors = 2823 Ave neighs/atom = 40.913 Neighbor list builds = 10000 Dangerous builds = 0 Total wall time: 0:00:23