LAMMPS (22 Oct 2020) using 1 OpenMP thread(s) per MPI task # demo using atom style hybrid template charge to simulate a h2o/co2 mixture units real molecule twomols h2o.mol co2.mol offset 2 1 1 0 0 Read molecule template twomols: 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 Read molecule template twomols: 1 molecules 3 atoms with max type 4 2 bonds with max type 2 1 angles with max type 2 0 dihedrals with max type 0 0 impropers with max type 0 atom_style hybrid template twomols charge boundary p p p pair_style lj/cut/coul/long 12 pair_modify mix arithmetic tail yes kspace_style pppm 0.0001 pair_style lj/cut/coul/long 12 bond_style harmonic angle_style harmonic read_data h2o-co2.data Reading data file ... orthogonal box = (-10.000000 -10.000000 -10.000000) to (10.000000 10.000000 10.000000) 1 by 2 by 2 MPI processor grid reading atoms ... 384 atoms 256 template bonds 128 template angles read_data CPU = 0.002 seconds group h2o type 1 2 192 atoms in group h2o group co2 type 3 4 192 atoms in group co2 neighbor 1.0 bin neigh_modify every 1 delay 1 check yes timestep 1.0 velocity all create 300.0 34672 thermo 100 fix 1 all nve fix 2 all shake 1.0e-4 1000 500 b 1 a 1 mol twomols WARNING: Molecule template for fix shake has multiple molecules (src/RIGID/fix_shake.cpp:174) 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 64 = # of frozen angles find clusters CPU = 0.000 seconds #dump 1 all custom 100 h2o-co2.lammpstrj id mol xu yu zu run 2500 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:328) G vector (1/distance) = 0.21452218 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0237525 estimated relative force accuracy = 7.1529949e-05 using double precision FFTW3 3d grid and FFT values/proc = 1053 128 Neighbor list info ... update every 1 steps, delay 1 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 15 ghost atom cutoff = 15 binsize = 7.5, bins = 3 3 3 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 SHAKE stats (type/ave/delta/count) on step 0 1 1.99995 1.29379e-05 192 1 328.411 6.25278e-13 64 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step Temp E_pair E_mol TotEng Press 0 360.18809 -173.24472 3.5527137e-13 169.25036 2429.6019 100 363.1919 -274.40147 44.351072 115.30094 -883.3694 200 427.79493 -329.78833 38.354106 115.34674 1523.3792 300 465.88637 -350.56147 22.60429 115.0441 385.47189 400 436.9596 -357.24661 57.161471 115.41032 2307.0158 SHAKE stats (type/ave/delta/count) on step 500 1 2.00000 4.02911e-07 192 1 328.410 5.78945e-05 64 500 480.93505 -378.08914 36.268541 115.49016 2822.245 600 457.38144 -381.99241 62.732739 115.65446 -387.65505 700 488.20801 -393.89265 45.144482 115.47829 3086.2987 800 463.5234 -384.28682 59.826927 116.2945 3310.9691 900 500.48024 -424.35693 64.621298 116.16022 -612.4406 SHAKE stats (type/ave/delta/count) on step 1000 1 2.00000 8.21157e-07 192 1 328.410 5.79572e-05 64 1000 522.3905 -424.85292 44.232122 116.10905 3948.1535 1100 466.7856 -395.03916 67.204265 116.02145 2555.2069 1200 505.58079 -424.30563 59.681049 116.12127 1919.2701 1300 510.78441 -418.28838 48.398524 115.804 3476.7443 1400 494.39282 -407.60176 52.9665 115.47219 2343.5129 SHAKE stats (type/ave/delta/count) on step 1500 1 2.00000 7.21617e-07 192 1 328.410 8.01168e-05 64 1500 533.48096 -444.9571 53.263393 115.58182 1055.8053 1600 548.84084 -449.81134 43.134527 115.20409 3084.0678 1700 522.65205 -419.10648 37.279839 115.1519 1813.2589 1800 497.72839 -403.88156 45.774501 115.17212 1822.8113 1900 535.04509 -434.52042 40.685094 114.9275 4216.4353 SHAKE stats (type/ave/delta/count) on step 2000 1 2.00000 1.03652e-06 192 1 328.410 5.49305e-05 64 2000 540.42903 -436.41996 37.284032 114.74637 1422.0078 2100 534.80707 -439.51681 46.068646 115.08833 1460.2864 2200 507.8413 -419.62464 51.912776 115.18345 3790.8003 2300 553.37305 -456.23124 45.592723 115.55197 515.72888 2400 538.60716 -447.65657 51.130476 115.62382 2087.6217 SHAKE stats (type/ave/delta/count) on step 2500 1 2.00000 6.38759e-07 192 1 328.410 5.54712e-05 64 2500 507.38323 -436.58125 69.949293 115.8278 3313.9095 Loop time of 2.62759 on 4 procs for 2500 steps with 384 atoms Performance: 82.205 ns/day, 0.292 hours/ns, 951.443 timesteps/s 93.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1769 | 1.3595 | 1.5961 | 13.1 | 51.74 Bond | 0.0040634 | 0.0042451 | 0.0044163 | 0.2 | 0.16 Kspace | 0.37643 | 0.62177 | 0.8124 | 20.0 | 23.66 Neigh | 0.35517 | 0.35603 | 0.35688 | 0.1 | 13.55 Comm | 0.15521 | 0.16781 | 0.18101 | 2.8 | 6.39 Output | 0.00039921 | 0.00083364 | 0.0018058 | 0.0 | 0.03 Modify | 0.081231 | 0.095032 | 0.10957 | 3.5 | 3.62 Other | | 0.02238 | | | 0.85 Nlocal: 96.0000 ave 105 max 84 min Histogram: 1 0 0 0 1 0 0 0 1 1 Nghost: 3764.00 ave 3776 max 3755 min Histogram: 1 1 0 0 0 1 0 0 0 1 Neighs: 32527.2 ave 34260 max 29030 min Histogram: 1 0 0 0 0 0 0 1 1 1 Total # of neighbors = 130109 Ave neighs/atom = 338.82552 Ave special neighs/atom = 2.0000000 Neighbor list builds = 321 Dangerous builds = 0 Total wall time: 0:00:02