1LAMMPS (27 Nov 2018) 2 using 1 OpenMP thread(s) per MPI task 3clear 4 using 1 OpenMP thread(s) per MPI task 5units real 6boundary p p p 7atom_style full 8read_data hkust1.data 9 triclinic box = (0 0 0) to (26.4408 26.4408 26.4408) with tilt (0 0 0) 10 1 by 1 by 1 MPI processor grid 11 reading atoms ... 12 624 atoms 13 scanning bonds ... 14 5 = max bonds/atom 15 scanning angles ... 16 10 = max angles/atom 17 scanning dihedrals ... 18 32 = max dihedrals/atom 19 scanning impropers ... 20 2 = max impropers/atom 21 reading bonds ... 22 792 bonds 23 reading angles ... 24 1536 angles 25 reading dihedrals ... 26 2688 dihedrals 27 reading impropers ... 28 288 impropers 29 5 = max # of 1-2 neighbors 30 8 = max # of 1-3 neighbors 31 20 = max # of 1-4 neighbors 32 17 = max # of special neighbors 33 34neighbor 2.0 bin 35 36 37# ------------------------ MOF-FF FORCE FIELD ------------------------------ 38 39pair_style buck6d/coul/gauss/dsf 0.9000 12.0000 40 41pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW 42pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene 43pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene 44pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW 45pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW 46pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW 47pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene 48pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene 49pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW 50pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW 51pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW 52pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene 53pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW 54pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW 55pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW 56pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW 57pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW 58pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW 59pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW 60pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW 61pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW 62 63bond_style hybrid class2 morse 64 65bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW 66bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW 67bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene 68bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW 69bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene 70bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW 71 72angle_style hybrid class2/p6 cosine/buck6d 73 74angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW 75angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 76angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 77angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW 78angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 79angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 80angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW 81angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 82angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 83angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene 84angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 85angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 86angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW 87angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 88angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 89angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene 90angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 91angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 92angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW 93angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 94angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 95angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW 96 97dihedral_style opls 98 99dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW 100dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW 101dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW 102dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW 103dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene 104dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene 105dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW 106dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW 107dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW 108dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW 109 110improper_style inversion/harmonic 111 112improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW 113improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW 114improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene 115 116special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 117 5 = max # of 1-2 neighbors 118 8 = max # of 1-3 neighbors 119 17 = max # of special neighbors 120 121# ------------------------ MOF-FF FORCE FIELD END -------------------------- 122 123run 0 124WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) 125Neighbor list info ... 126 update every 1 steps, delay 10 steps, check yes 127 max neighbors/atom: 2000, page size: 100000 128 master list distance cutoff = 14 129 ghost atom cutoff = 14 130 binsize = 7, bins = 4 4 4 131 1 neighbor lists, perpetual/occasional/extra = 1 0 0 132 (1) pair buck6d/coul/gauss/dsf, perpetual 133 attributes: half, newton on 134 pair build: half/bin/newton/tri 135 stencil: half/bin/3d/newton/tri 136 bin: standard 137WARNING: Inconsistent image flags (src/domain.cpp:782) 138Per MPI rank memory allocation (min/avg/max) = 21.23 | 21.23 | 21.23 Mbytes 139Step Temp E_pair E_mol TotEng Press 140 0 0 -11833.81 343.7619 -11490.048 -5.8508834 141Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 atoms 142 143314.6% CPU use with 1 MPI tasks x 1 OpenMP threads 144 145MPI task timing breakdown: 146Section | min time | avg time | max time |%varavg| %total 147--------------------------------------------------------------- 148Pair | 0 | 0 | 0 | 0.0 | 0.00 149Bond | 0 | 0 | 0 | 0.0 | 0.00 150Neigh | 0 | 0 | 0 | 0.0 | 0.00 151Comm | 0 | 0 | 0 | 0.0 | 0.00 152Output | 0 | 0 | 0 | 0.0 | 0.00 153Modify | 0 | 0 | 0 | 0.0 | 0.00 154Other | | 9.537e-07 | | |100.00 155 156Nlocal: 624 ave 624 max 624 min 157Histogram: 1 0 0 0 0 0 0 0 0 0 158Nghost: 4464 ave 4464 max 4464 min 159Histogram: 1 0 0 0 0 0 0 0 0 0 160Neighs: 115368 ave 115368 max 115368 min 161Histogram: 1 0 0 0 0 0 0 0 0 0 162 163Total # of neighbors = 115368 164Ave neighs/atom = 184.885 165Ave special neighs/atom = 7.46154 166Neighbor list builds = 0 167Dangerous builds = 0 168Total wall time: 0:00:00 169