LAMMPS (10 Mar 2021) using 1 OpenMP thread(s) per MPI task # GCMC for CO2 molecular fluid, rigid/small dynamics # Rigid CO2 TraPPE model # [Potoff and J.I. Siepmann, Vapor-liquid equilibria of # mixtures containing alkanes, carbon dioxide and # nitrogen AIChE J., 47,1676-1682 (2001)]. # variables available on command line variable mu index -8.1 variable disp index 0.5 variable temp index 338.0 variable lbox index 10.0 variable spacing index 5.0 # global model settings units real atom_style full boundary p p p pair_style lj/cut/coul/long 14 pair_modify mix arithmetic tail yes kspace_style ewald 0.0001 bond_style harmonic angle_style harmonic # box, start molecules on simple cubic lattice lattice sc ${spacing} lattice sc 5.0 Lattice spacing in x,y,z = 5.0000000 5.0000000 5.0000000 region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} units box region box block 0 10.0 0 ${lbox} 0 ${lbox} units box region box block 0 10.0 0 10.0 0 ${lbox} units box region box block 0 10.0 0 10.0 0 10.0 units box create_box 2 box bond/types 1 angle/types 1 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (10.000000 10.000000 10.000000) 1 by 1 by 1 MPI processor grid molecule co2mol CO2.txt Read molecule template co2mol: 1 molecules 3 atoms with max type 2 2 bonds with max type 1 1 angles with max type 1 0 dihedrals with max type 0 0 impropers with max type 0 create_atoms 0 box mol co2mol 464563 units box Created 24 atoms create_atoms CPU = 0.002 seconds # rigid CO2 TraPPE model pair_coeff 1 1 0.053649 2.8 pair_coeff 2 2 0.156973 3.05 bond_coeff 1 0 1.16 angle_coeff 1 0 180 # masses mass 1 12.0107 mass 2 15.9994 # MD settings group co2 type 1 2 24 atoms in group co2 neighbor 2.0 bin neigh_modify every 1 delay 10 check yes velocity all create ${temp} 54654 velocity all create 338.0 54654 timestep 1.0 # rigid constraints with thermostat fix myrigid co2 rigid/small molecule mol co2mol create bodies CPU = 0.000 seconds 8 rigid bodies with 24 atoms 1.1600000 = max distance from body owner to body atom # dynamically update fix rigid/nvt/small temperature ndof fix_modify myrigid dynamic/dof yes # gcmc variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans) fix mygcmc co2 gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigid fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigid fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigid fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert ${tfac} group co2 rigid myrigid fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert 1.66666666666667 group co2 rigid myrigid # atom counts variable carbon atom "type==1" variable oxygen atom "type==2" group carbon dynamic co2 var carbon dynamic group carbon defined group oxygen dynamic co2 var oxygen dynamic group oxygen defined variable nC equal count(carbon) variable nO equal count(oxygen) # output variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) # dynamically update default temperature ndof compute_modify thermo_temp dynamic/dof yes thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO thermo 1000 # run run 20000 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:339) G vector (1/distance) = 0.16463644 estimated absolute RMS force accuracy = 0.033206372 estimated relative force accuracy = 0.0001 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 WARNING: Fix gcmc using full_energy option (src/MC/fix_gcmc.cpp:482) 0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc 0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:486) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16 ghost atom cutoff = 16 binsize = 8, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 15.62 | 15.62 | 15.62 Mbytes Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO 0 364.27579 4238.8631 -9.6809388 13.391989 0.5846359 24 0 0 0 0 8 16 1000 261.50949 -204.60974 -9.6459249 8.3147747 0.51155641 21 0.096366192 0.097590121 0 0 7 14 2000 479.39697 231.28436 -7.0089345 10.47927 0.36539744 15 0.085531005 0.085453295 0 0 5 10 3000 318.31766 -433.17133 -7.3680951 8.5396005 0.43847693 18 0.078556687 0.080101462 0 0 6 12 4000 357.40776 -186.78 -16.453111 14.915105 0.65771539 27 0.082003877 0.08249082 0 0 9 18 5000 399.94731 1524.2909 -16.624678 18.677282 0.73079488 30 0.071285101 0.072731705 0 0 10 20 6000 354.71736 60.134827 -18.988979 16.565073 0.73079488 30 0.071615663 0.071713414 0 0 10 20 7000 483.32057 966.32174 -5.7393251 10.565037 0.36539744 15 0.087027775 0.089855826 0 0 5 10 8000 547.68562 494.96891 -4.125626 11.97201 0.36539744 15 0.11738082 0.11937373 0 0 5 10 9000 433.76488 390.91467 -0.85312985 5.1718828 0.21923846 9 0.13265238 0.13513212 0 0 3 6 10000 330.01685 -862.07457 -26.494645 18.690633 0.87695385 36 0.13775034 0.13905403 0 0 12 24 11000 334.26318 -578.48274 -13.236965 12.288625 0.5846359 24 0.13713936 0.13960485 0 0 8 16 12000 243.68657 -1244.7156 -25.757644 12.590645 0.80387436 33 0.1339588 0.13588739 0 0 11 22 13000 307.66758 -429.66928 -17.864639 14.367878 0.73079488 30 0.12604721 0.1278094 0 0 10 20 14000 330.91434 495.97112 -15.374248 13.809499 0.65771539 27 0.12011756 0.12145865 0 0 9 18 15000 564.87966 982.72332 -14.810525 26.379517 0.73079488 30 0.12164324 0.12343521 0 0 10 20 16000 342.63867 -54.776299 -2.2580523 5.7875978 0.29231795 12 0.13535812 0.13790758 0 0 4 8 17000 461.07005 -2.4317694 -1.145154 3.2068452 0.14615898 6 0.1444739 0.14730804 0 0 2 4 18000 197.21207 -40.124433 -7.0857418 5.2906654 0.43847693 18 0.14403997 0.14574329 0 0 6 12 19000 393.36395 -420.49802 -11.172739 14.461366 0.5846359 24 0.15005606 0.15142063 0 0 8 16 20000 356.48539 56.071962 -1.7861789 4.2504609 0.21923846 9 0.15422732 0.15627984 0 0 3 6 Loop time of 19.5982 on 1 procs for 20000 steps with 9 atoms Performance: 88.171 ns/day, 0.272 hours/ns, 1020.502 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3404 | 2.3404 | 2.3404 | 0.0 | 11.94 Bond | 0.033919 | 0.033919 | 0.033919 | 0.0 | 0.17 Kspace | 0.19974 | 0.19974 | 0.19974 | 0.0 | 1.02 Neigh | 0.11478 | 0.11478 | 0.11478 | 0.0 | 0.59 Comm | 0.22538 | 0.22538 | 0.22538 | 0.0 | 1.15 Output | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.00 Modify | 16.627 | 16.627 | 16.627 | 0.0 | 84.84 Other | | 0.05594 | | | 0.29 Nlocal: 9.00000 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 703.000 ave 703 max 703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719.000 ave 719 max 719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719 Ave neighs/atom = 79.888889 Ave special neighs/atom = 2.0000000 Neighbor list builds = 20196 Dangerous builds = 0 Total wall time: 0:00:19