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 1 by 1 MPI processor grid reading atoms ... 384 atoms 256 template bonds 128 template angles read_data CPU = 0.003 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 = 2197 512 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) = 5.625 | 5.625 | 5.625 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 22.604289 115.04411 385.4719 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 5.78944e-05 64 500 480.93508 -378.08914 36.26854 115.49018 2822.245 600 457.38119 -381.9922 62.73272 115.65441 -387.65281 700 488.20843 -393.89334 45.144546 115.47805 3086.293 800 463.52123 -384.28537 59.827245 116.2942 3310.9672 900 500.42748 -424.29715 64.614956 116.16348 -612.56056 SHAKE stats (type/ave/delta/count) on step 1000 1 2.00000 8.23271e-07 192 1 328.410 5.98754e-05 64 1000 522.46734 -424.93564 44.24152 116.1088 3948.9908 1100 470.79532 -398.30875 66.721422 116.08177 2480.4521 1200 515.87076 -433.25982 58.802584 116.07313 1913.2295 1300 517.25521 -425.5203 49.308433 115.63494 3343.755 1400 515.28471 -427.75141 53.078285 115.29997 2755.9048 SHAKE stats (type/ave/delta/count) on step 1500 1 2.00000 8.95165e-07 192 1 328.410 7.19288e-05 64 1500 514.22181 -421.99736 48.624007 115.58906 2400.1515 1600 533.9392 -430.89564 38.263047 115.07866 4331.2167 1700 529.29154 -424.02106 35.673551 114.94439 2973.3181 1800 535.52166 -438.41572 43.952454 114.75272 1799.8588 1900 519.40791 -413.30717 34.399008 114.9856 4270.415 SHAKE stats (type/ave/delta/count) on step 2000 1 2.00000 8.04353e-07 192 1 328.410 7.97925e-05 64 2000 553.26572 -446.67936 35.423618 114.83268 1729.4708 2100 546.58793 -448.39367 43.475288 114.82028 1266.9778 2200 536.17021 -442.03485 46.968579 114.76641 2419.0965 2300 556.29724 -457.19766 43.217115 114.99049 1122.5796 2400 529.02178 -437.66639 49.530498 114.89949 1714.4747 SHAKE stats (type/ave/delta/count) on step 2500 1 2.00000 6.70601e-07 192 1 328.410 6.39002e-05 64 2500 500.56024 -423.00108 62.368402 115.33925 3750.7564 Loop time of 6.4485 on 1 procs for 2500 steps with 384 atoms Performance: 33.496 ns/day, 0.717 hours/ns, 387.687 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9332 | 4.9332 | 4.9332 | 0.0 | 76.50 Bond | 0.013685 | 0.013685 | 0.013685 | 0.0 | 0.21 Kspace | 0.33226 | 0.33226 | 0.33226 | 0.0 | 5.15 Neigh | 1.0663 | 1.0663 | 1.0663 | 0.0 | 16.54 Comm | 0.062471 | 0.062471 | 0.062471 | 0.0 | 0.97 Output | 0.00048861 | 0.00048861 | 0.00048861 | 0.0 | 0.01 Modify | 0.030447 | 0.030447 | 0.030447 | 0.0 | 0.47 Other | | 0.009605 | | | 0.15 Nlocal: 384.000 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5594.00 ave 5594 max 5594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129739.0 ave 129739 max 129739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129739 Ave neighs/atom = 337.86198 Ave special neighs/atom = 2.0000000 Neighbor list builds = 320 Dangerous builds = 0 Total wall time: 0:00:06