model name: Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 AFLOW prototype label: path to atom type mapping file:LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # ============================================================== Input datafile = input0.dat ============================================================== Reading data file ... orthogonal box = (-2.794 -2.794 -2.794) to (2.794 2.794 2.794) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading atoms ... 4 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.003 seconds Changing box ... triclinic box = (-2.794 -2.794 -2.794) to (2.794 2.794 2.794) with tilt (0 0 0) 0 atoms in group sm_charged Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 0 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (-2.78003 -2.794 -2.794) to (2.78003 2.794 2.794) with tilt (0 0 0) triclinic box = (-2.78003 -2.78003 -2.794) to (2.78003 2.78003 2.794) with tilt (0 0 0) triclinic box = (-2.78003 -2.78003 -2.78003) to (2.78003 2.78003 2.78003) with tilt (0 0 0) triclinic box = (-2.78003 -2.78003 -2.78003) to (2.78003 2.78003 2.78003) with tilt (0 0 0) triclinic box = (-2.78003 -2.78003 -2.78003) to (2.78003 2.78003 2.78003) with tilt (0 0 0) triclinic box = (-2.78003 -2.78003 -2.78003) to (2.78003 2.78003 2.78003) with tilt (0 0 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_232384752957_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 8.3770258e-16 -1.2200011 -3608.7195 -3608.7195 -3608.7195 -7.5026782e-13 2.233975e-12 2.0334362e-12 -28.133895 -3561.5292 -3561.5292 -3561.5292 -7.4045677e-13 2.2047619e-12 2.0068455e-12 Loop time of 1.062e-06 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.062e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7807285 -2.78003 -2.78003) to (2.7807285 2.78003 2.78003) with tilt (0 0 0) triclinic box = (-2.7807285 -2.7807285 -2.78003) to (2.7807285 2.7807285 2.78003) with tilt (0 0 0) triclinic box = (-2.7807285 -2.7807285 -2.7807285) to (2.7807285 2.7807285 2.7807285) with tilt (0 0 0) triclinic box = (-2.7807285 -2.7807285 -2.7807285) to (2.7807285 2.7807285 2.7807285) with tilt (0 0 0) triclinic box = (-2.7807285 -2.7807285 -2.7807285) to (2.7807285 2.7807285 2.7807285) with tilt (0 0 0) triclinic box = (-2.7807285 -2.7807285 -2.7807285) to (2.7807285 2.7807285 2.7807285) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.6488883e-15 -1.2199256 -3863.1594 -3863.1594 -3863.1594 3.6509114e-11 2.7778232e-11 2.8183212e-11 -28.132153 -3812.6419 -3812.6419 -3812.6419 3.6031694e-11 2.7414984e-11 2.7814667e-11 Loop time of 4.51e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.781427 -2.7807285 -2.7807285) to (2.781427 2.7807285 2.7807285) with tilt (0 0 0) triclinic box = (-2.781427 -2.781427 -2.7807285) to (2.781427 2.781427 2.7807285) with tilt (0 0 0) triclinic box = (-2.781427 -2.781427 -2.781427) to (2.781427 2.781427 2.781427) with tilt (0 0 0) triclinic box = (-2.781427 -2.781427 -2.781427) to (2.781427 2.781427 2.781427) with tilt (0 0 0) triclinic box = (-2.781427 -2.781427 -2.781427) to (2.781427 2.781427 2.781427) with tilt (0 0 0) triclinic box = (-2.781427 -2.781427 -2.781427) to (2.781427 2.781427 2.781427) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.4828299e-15 -1.2198449 -4115.9737 -4115.9737 -4115.9737 -2.4356784e-11 -1.2300564e-11 -1.2543509e-11 -28.130291 -4062.1502 -4062.1502 -4062.1502 -2.4038276e-11 -1.2139713e-11 -1.2379481e-11 Loop time of 4.61e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7821255 -2.781427 -2.781427) to (2.7821255 2.781427 2.781427) with tilt (0 0 0) triclinic box = (-2.7821255 -2.7821255 -2.781427) to (2.7821255 2.7821255 2.781427) with tilt (0 0 0) triclinic box = (-2.7821255 -2.7821255 -2.7821255) to (2.7821255 2.7821255 2.7821255) with tilt (0 0 0) triclinic box = (-2.7821255 -2.7821255 -2.7821255) to (2.7821255 2.7821255 2.7821255) with tilt (0 0 0) triclinic box = (-2.7821255 -2.7821255 -2.7821255) to (2.7821255 2.7821255 2.7821255) with tilt (0 0 0) triclinic box = (-2.7821255 -2.7821255 -2.7821255) to (2.7821255 2.7821255 2.7821255) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.9955238e-15 -1.219759 -4367.1708 -4367.1708 -4367.1708 -4.10995e-11 -3.9549182e-11 -3.9407163e-11 -28.128311 -4310.0624 -4310.0624 -4310.0624 -4.0562052e-11 -3.9032008e-11 -3.8891846e-11 Loop time of 4.51e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.782824 -2.7821255 -2.7821255) to (2.782824 2.7821255 2.7821255) with tilt (0 0 0) triclinic box = (-2.782824 -2.782824 -2.7821255) to (2.782824 2.782824 2.7821255) with tilt (0 0 0) triclinic box = (-2.782824 -2.782824 -2.782824) to (2.782824 2.782824 2.782824) with tilt (0 0 0) triclinic box = (-2.782824 -2.782824 -2.782824) to (2.782824 2.782824 2.782824) with tilt (0 0 0) triclinic box = (-2.782824 -2.782824 -2.782824) to (2.782824 2.782824 2.782824) with tilt (0 0 0) triclinic box = (-2.782824 -2.782824 -2.782824) to (2.782824 2.782824 2.782824) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.503479e-15 -1.219668 -4616.759 -4616.759 -4616.759 -4.4789735e-12 -7.6975148e-12 -7.0019352e-12 -28.126213 -4556.3869 -4556.3869 -4556.3869 -4.4204032e-12 -7.5968565e-12 -6.9103728e-12 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7835225 -2.782824 -2.782824) to (2.7835225 2.782824 2.782824) with tilt (0 0 0) triclinic box = (-2.7835225 -2.7835225 -2.782824) to (2.7835225 2.7835225 2.782824) with tilt (0 0 0) triclinic box = (-2.7835225 -2.7835225 -2.7835225) to (2.7835225 2.7835225 2.7835225) with tilt (0 0 0) triclinic box = (-2.7835225 -2.7835225 -2.7835225) to (2.7835225 2.7835225 2.7835225) with tilt (0 0 0) triclinic box = (-2.7835225 -2.7835225 -2.7835225) to (2.7835225 2.7835225 2.7835225) with tilt (0 0 0) triclinic box = (-2.7835225 -2.7835225 -2.7835225) to (2.7835225 2.7835225 2.7835225) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.3772894e-15 -1.219572 -4864.7469 -4864.7469 -4864.7469 -1.3992632e-11 -1.2240672e-11 -1.2990214e-11 -28.123998 -4801.1319 -4801.1319 -4801.1319 -1.3809654e-11 -1.2080604e-11 -1.2820345e-11 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.784221 -2.7835225 -2.7835225) to (2.784221 2.7835225 2.7835225) with tilt (0 0 0) triclinic box = (-2.784221 -2.784221 -2.7835225) to (2.784221 2.784221 2.7835225) with tilt (0 0 0) triclinic box = (-2.784221 -2.784221 -2.784221) to (2.784221 2.784221 2.784221) with tilt (0 0 0) triclinic box = (-2.784221 -2.784221 -2.784221) to (2.784221 2.784221 2.784221) with tilt (0 0 0) triclinic box = (-2.784221 -2.784221 -2.784221) to (2.784221 2.784221 2.784221) with tilt (0 0 0) triclinic box = (-2.784221 -2.784221 -2.784221) to (2.784221 2.784221 2.784221) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2940533e-15 -1.2194709 -5111.1426 -5111.1426 -5111.1426 1.4183832e-12 2.342566e-12 2.3090609e-12 -28.121666 -5044.3056 -5044.3056 -5044.3056 1.3998354e-12 2.3119329e-12 2.2788659e-12 Loop time of 4.1e-07 on 1 procs for 0 steps with 4 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7849195 -2.784221 -2.784221) to (2.7849195 2.784221 2.784221) with tilt (0 0 0) triclinic box = (-2.7849195 -2.7849195 -2.784221) to (2.7849195 2.7849195 2.784221) with tilt (0 0 0) triclinic box = (-2.7849195 -2.7849195 -2.7849195) to (2.7849195 2.7849195 2.7849195) with tilt (0 0 0) triclinic box = (-2.7849195 -2.7849195 -2.7849195) to (2.7849195 2.7849195 2.7849195) with tilt (0 0 0) triclinic box = (-2.7849195 -2.7849195 -2.7849195) to (2.7849195 2.7849195 2.7849195) with tilt (0 0 0) triclinic box = (-2.7849195 -2.7849195 -2.7849195) to (2.7849195 2.7849195 2.7849195) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.9151087e-15 -1.2193647 -5355.9545 -5355.9545 -5355.9545 2.2115574e-11 3.3442943e-11 3.378681e-11 -28.119218 -5285.9161 -5285.9161 -5285.9161 2.1826374e-11 3.3005619e-11 3.3344989e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.785618 -2.7849195 -2.7849195) to (2.785618 2.7849195 2.7849195) with tilt (0 0 0) triclinic box = (-2.785618 -2.785618 -2.7849195) to (2.785618 2.785618 2.7849195) with tilt (0 0 0) triclinic box = (-2.785618 -2.785618 -2.785618) to (2.785618 2.785618 2.785618) with tilt (0 0 0) triclinic box = (-2.785618 -2.785618 -2.785618) to (2.785618 2.785618 2.785618) with tilt (0 0 0) triclinic box = (-2.785618 -2.785618 -2.785618) to (2.785618 2.785618 2.785618) with tilt (0 0 0) triclinic box = (-2.785618 -2.785618 -2.785618) to (2.785618 2.785618 2.785618) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0519426e-15 -1.2192535 -5599.1908 -5599.1908 -5599.1908 1.106794e-12 5.1227558e-13 -1.8957681e-13 -28.116655 -5525.9717 -5525.9717 -5525.9717 1.0923208e-12 5.0557669e-13 -1.8709777e-13 Loop time of 3.8e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.8e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7863165 -2.785618 -2.785618) to (2.7863165 2.785618 2.785618) with tilt (0 0 0) triclinic box = (-2.7863165 -2.7863165 -2.785618) to (2.7863165 2.7863165 2.785618) with tilt (0 0 0) triclinic box = (-2.7863165 -2.7863165 -2.7863165) to (2.7863165 2.7863165 2.7863165) with tilt (0 0 0) triclinic box = (-2.7863165 -2.7863165 -2.7863165) to (2.7863165 2.7863165 2.7863165) with tilt (0 0 0) triclinic box = (-2.7863165 -2.7863165 -2.7863165) to (2.7863165 2.7863165 2.7863165) with tilt (0 0 0) triclinic box = (-2.7863165 -2.7863165 -2.7863165) to (2.7863165 2.7863165 2.7863165) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.8910368e-15 -1.2191374 -5840.8597 -5840.8597 -5840.8597 1.1453113e-11 2.016291e-11 2.0617692e-11 -28.113977 -5764.4803 -5764.4803 -5764.4803 1.1303343e-11 1.9899245e-11 2.034808e-11 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.787015 -2.7863165 -2.7863165) to (2.787015 2.7863165 2.7863165) with tilt (0 0 0) triclinic box = (-2.787015 -2.787015 -2.7863165) to (2.787015 2.787015 2.7863165) with tilt (0 0 0) triclinic box = (-2.787015 -2.787015 -2.787015) to (2.787015 2.787015 2.787015) with tilt (0 0 0) triclinic box = (-2.787015 -2.787015 -2.787015) to (2.787015 2.787015 2.787015) with tilt (0 0 0) triclinic box = (-2.787015 -2.787015 -2.787015) to (2.787015 2.787015 2.787015) with tilt (0 0 0) triclinic box = (-2.787015 -2.787015 -2.787015) to (2.787015 2.787015 2.787015) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6284649e-15 -1.2190163 -6080.9693 -6080.9693 -6080.9693 2.1563964e-11 1.0109021e-11 1.2348511e-11 -28.111185 -6001.4501 -6001.4501 -6001.4501 2.1281977e-11 9.9768284e-12 1.2187033e-11 Loop time of 4.3e-07 on 1 procs for 0 steps with 4 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7877135 -2.787015 -2.787015) to (2.7877135 2.787015 2.787015) with tilt (0 0 0) triclinic box = (-2.7877135 -2.7877135 -2.787015) to (2.7877135 2.7877135 2.787015) with tilt (0 0 0) triclinic box = (-2.7877135 -2.7877135 -2.7877135) to (2.7877135 2.7877135 2.7877135) with tilt (0 0 0) triclinic box = (-2.7877135 -2.7877135 -2.7877135) to (2.7877135 2.7877135 2.7877135) with tilt (0 0 0) triclinic box = (-2.7877135 -2.7877135 -2.7877135) to (2.7877135 2.7877135 2.7877135) with tilt (0 0 0) triclinic box = (-2.7877135 -2.7877135 -2.7877135) to (2.7877135 2.7877135 2.7877135) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 5.2380483e-15 -1.2188903 -6319.5278 -6319.5278 -6319.5278 1.5373275e-11 2.1366258e-11 2.1162505e-11 -28.108279 -6236.889 -6236.889 -6236.889 1.5172243e-11 2.1086857e-11 2.0885769e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.788412 -2.7877135 -2.7877135) to (2.788412 2.7877135 2.7877135) with tilt (0 0 0) triclinic box = (-2.788412 -2.788412 -2.7877135) to (2.788412 2.788412 2.7877135) with tilt (0 0 0) triclinic box = (-2.788412 -2.788412 -2.788412) to (2.788412 2.788412 2.788412) with tilt (0 0 0) triclinic box = (-2.788412 -2.788412 -2.788412) to (2.788412 2.788412 2.788412) with tilt (0 0 0) triclinic box = (-2.788412 -2.788412 -2.788412) to (2.788412 2.788412 2.788412) with tilt (0 0 0) triclinic box = (-2.788412 -2.788412 -2.788412) to (2.788412 2.788412 2.788412) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.0200095e-15 -1.2187594 -6556.5432 -6556.5432 -6556.5432 -4.5882963e-11 -4.415966e-11 -4.5443799e-11 -28.10526 -6470.805 -6470.805 -6470.805 -4.5282964e-11 -4.3582196e-11 -4.4849542e-11 Loop time of 4.51e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7891105 -2.788412 -2.788412) to (2.7891105 2.788412 2.788412) with tilt (0 0 0) triclinic box = (-2.7891105 -2.7891105 -2.788412) to (2.7891105 2.7891105 2.788412) with tilt (0 0 0) triclinic box = (-2.7891105 -2.7891105 -2.7891105) to (2.7891105 2.7891105 2.7891105) with tilt (0 0 0) triclinic box = (-2.7891105 -2.7891105 -2.7891105) to (2.7891105 2.7891105 2.7891105) with tilt (0 0 0) triclinic box = (-2.7891105 -2.7891105 -2.7891105) to (2.7891105 2.7891105 2.7891105) with tilt (0 0 0) triclinic box = (-2.7891105 -2.7891105 -2.7891105) to (2.7891105 2.7891105 2.7891105) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.9603937e-15 -1.2186236 -6792.0235 -6792.0235 -6792.0235 6.5852971e-12 1.0020984e-11 1.0330668e-11 -28.102128 -6703.2061 -6703.2061 -6703.2061 6.499183e-12 9.8899418e-12 1.0195576e-11 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.789809 -2.7891105 -2.7891105) to (2.789809 2.7891105 2.7891105) with tilt (0 0 0) triclinic box = (-2.789809 -2.789809 -2.7891105) to (2.789809 2.789809 2.7891105) with tilt (0 0 0) triclinic box = (-2.789809 -2.789809 -2.789809) to (2.789809 2.789809 2.789809) with tilt (0 0 0) triclinic box = (-2.789809 -2.789809 -2.789809) to (2.789809 2.789809 2.789809) with tilt (0 0 0) triclinic box = (-2.789809 -2.789809 -2.789809) to (2.789809 2.789809 2.789809) with tilt (0 0 0) triclinic box = (-2.789809 -2.789809 -2.789809) to (2.789809 2.789809 2.789809) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.7485609e-15 -1.218483 -7025.9768 -7025.9768 -7025.9768 4.5585104e-13 1.6582709e-12 2.2743983e-12 -28.098886 -6934.1 -6934.1 -6934.1 4.4989e-13 1.6365861e-12 2.2446566e-12 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7905075 -2.789809 -2.789809) to (2.7905075 2.789809 2.789809) with tilt (0 0 0) triclinic box = (-2.7905075 -2.7905075 -2.789809) to (2.7905075 2.7905075 2.789809) with tilt (0 0 0) triclinic box = (-2.7905075 -2.7905075 -2.7905075) to (2.7905075 2.7905075 2.7905075) with tilt (0 0 0) triclinic box = (-2.7905075 -2.7905075 -2.7905075) to (2.7905075 2.7905075 2.7905075) with tilt (0 0 0) triclinic box = (-2.7905075 -2.7905075 -2.7905075) to (2.7905075 2.7905075 2.7905075) with tilt (0 0 0) triclinic box = (-2.7905075 -2.7905075 -2.7905075) to (2.7905075 2.7905075 2.7905075) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.5468084e-15 -1.2183375 -7258.411 -7258.411 -7258.411 1.4633827e-11 5.2435512e-12 5.6699407e-12 -28.095531 -7163.4947 -7163.4947 -7163.4947 1.4442464e-11 5.1749826e-12 5.5957964e-12 Loop time of 4.51e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.791206 -2.7905075 -2.7905075) to (2.791206 2.7905075 2.7905075) with tilt (0 0 0) triclinic box = (-2.791206 -2.791206 -2.7905075) to (2.791206 2.791206 2.7905075) with tilt (0 0 0) triclinic box = (-2.791206 -2.791206 -2.791206) to (2.791206 2.791206 2.791206) with tilt (0 0 0) triclinic box = (-2.791206 -2.791206 -2.791206) to (2.791206 2.791206 2.791206) with tilt (0 0 0) triclinic box = (-2.791206 -2.791206 -2.791206) to (2.791206 2.791206 2.791206) with tilt (0 0 0) triclinic box = (-2.791206 -2.791206 -2.791206) to (2.791206 2.791206 2.791206) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 5.2861922e-15 -1.2181873 -7489.334 -7489.334 -7489.334 -1.6335435e-11 -2.557179e-11 -2.465245e-11 -28.092067 -7391.398 -7391.398 -7391.398 -1.6121821e-11 -2.5237395e-11 -2.4330077e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7919045 -2.791206 -2.791206) to (2.7919045 2.791206 2.791206) with tilt (0 0 0) triclinic box = (-2.7919045 -2.7919045 -2.791206) to (2.7919045 2.7919045 2.791206) with tilt (0 0 0) triclinic box = (-2.7919045 -2.7919045 -2.7919045) to (2.7919045 2.7919045 2.7919045) with tilt (0 0 0) triclinic box = (-2.7919045 -2.7919045 -2.7919045) to (2.7919045 2.7919045 2.7919045) with tilt (0 0 0) triclinic box = (-2.7919045 -2.7919045 -2.7919045) to (2.7919045 2.7919045 2.7919045) with tilt (0 0 0) triclinic box = (-2.7919045 -2.7919045 -2.7919045) to (2.7919045 2.7919045 2.7919045) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 5.5798695e-15 -1.2180323 -7718.7537 -7718.7537 -7718.7537 1.5181614e-12 -9.3651106e-12 -6.201409e-12 -28.088492 -7617.8176 -7617.8176 -7617.8176 1.4983088e-12 -9.2426455e-12 -6.1203148e-12 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.792603 -2.7919045 -2.7919045) to (2.792603 2.7919045 2.7919045) with tilt (0 0 0) triclinic box = (-2.792603 -2.792603 -2.7919045) to (2.792603 2.792603 2.7919045) with tilt (0 0 0) triclinic box = (-2.792603 -2.792603 -2.792603) to (2.792603 2.792603 2.792603) with tilt (0 0 0) triclinic box = (-2.792603 -2.792603 -2.792603) to (2.792603 2.792603 2.792603) with tilt (0 0 0) triclinic box = (-2.792603 -2.792603 -2.792603) to (2.792603 2.792603 2.792603) with tilt (0 0 0) triclinic box = (-2.792603 -2.792603 -2.792603) to (2.792603 2.792603 2.792603) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.7016207e-15 -1.2178725 -7946.6779 -7946.6779 -7946.6779 -3.8461674e-13 -3.2277369e-12 -3.5708482e-12 -28.084808 -7842.7613 -7842.7613 -7842.7613 -3.7958721e-13 -3.1855286e-12 -3.5241532e-12 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7933015 -2.792603 -2.792603) to (2.7933015 2.792603 2.792603) with tilt (0 0 0) triclinic box = (-2.7933015 -2.7933015 -2.792603) to (2.7933015 2.7933015 2.792603) with tilt (0 0 0) triclinic box = (-2.7933015 -2.7933015 -2.7933015) to (2.7933015 2.7933015 2.7933015) with tilt (0 0 0) triclinic box = (-2.7933015 -2.7933015 -2.7933015) to (2.7933015 2.7933015 2.7933015) with tilt (0 0 0) triclinic box = (-2.7933015 -2.7933015 -2.7933015) to (2.7933015 2.7933015 2.7933015) with tilt (0 0 0) triclinic box = (-2.7933015 -2.7933015 -2.7933015) to (2.7933015 2.7933015 2.7933015) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.5074658e-15 -1.2177081 -8173.1143 -8173.1143 -8173.1143 -1.3087899e-11 -4.5082536e-12 -6.2363484e-12 -28.081016 -8066.2367 -8066.2367 -8066.2367 -1.2916752e-11 -4.4493004e-12 -6.1547974e-12 Loop time of 3.3e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.3e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.794 -2.7933015 -2.7933015) to (2.794 2.7933015 2.7933015) with tilt (0 0 0) triclinic box = (-2.794 -2.794 -2.7933015) to (2.794 2.794 2.7933015) with tilt (0 0 0) triclinic box = (-2.794 -2.794 -2.794) to (2.794 2.794 2.794) with tilt (0 0 0) triclinic box = (-2.794 -2.794 -2.794) to (2.794 2.794 2.794) with tilt (0 0 0) triclinic box = (-2.794 -2.794 -2.794) to (2.794 2.794 2.794) with tilt (0 0 0) triclinic box = (-2.794 -2.794 -2.794) to (2.794 2.794 2.794) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 5.0815809e-15 -1.2175389 -8398.0709 -8398.0709 -8398.0709 -7.2435766e-12 -5.3668914e-12 -5.5823959e-12 -28.077115 -8288.2515 -8288.2515 -8288.2515 -7.1488542e-12 -5.29671e-12 -5.5093964e-12 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7946985 -2.794 -2.794) to (2.7946985 2.794 2.794) with tilt (0 0 0) triclinic box = (-2.7946985 -2.7946985 -2.794) to (2.7946985 2.7946985 2.794) with tilt (0 0 0) triclinic box = (-2.7946985 -2.7946985 -2.7946985) to (2.7946985 2.7946985 2.7946985) with tilt (0 0 0) triclinic box = (-2.7946985 -2.7946985 -2.7946985) to (2.7946985 2.7946985 2.7946985) with tilt (0 0 0) triclinic box = (-2.7946985 -2.7946985 -2.7946985) to (2.7946985 2.7946985 2.7946985) with tilt (0 0 0) triclinic box = (-2.7946985 -2.7946985 -2.7946985) to (2.7946985 2.7946985 2.7946985) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 5.1423625e-15 -1.2173651 -8621.5552 -8621.5552 -8621.5552 1.6092746e-11 5.6251449e-12 6.0047559e-12 -28.073107 -8508.8134 -8508.8134 -8508.8134 1.5882305e-11 5.5515864e-12 5.9262333e-12 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.795397 -2.7946985 -2.7946985) to (2.795397 2.7946985 2.7946985) with tilt (0 0 0) triclinic box = (-2.795397 -2.795397 -2.7946985) to (2.795397 2.795397 2.7946985) with tilt (0 0 0) triclinic box = (-2.795397 -2.795397 -2.795397) to (2.795397 2.795397 2.795397) with tilt (0 0 0) triclinic box = (-2.795397 -2.795397 -2.795397) to (2.795397 2.795397 2.795397) with tilt (0 0 0) triclinic box = (-2.795397 -2.795397 -2.795397) to (2.795397 2.795397 2.795397) with tilt (0 0 0) triclinic box = (-2.795397 -2.795397 -2.795397) to (2.795397 2.795397 2.795397) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.1335235e-15 -1.2171867 -8843.5749 -8843.5749 -8843.5749 2.1125038e-12 2.2566479e-12 3.2856573e-12 -28.068991 -8727.9299 -8727.9299 -8727.9299 2.0848792e-12 2.2271383e-12 3.2426916e-12 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7960955 -2.795397 -2.795397) to (2.7960955 2.795397 2.795397) with tilt (0 0 0) triclinic box = (-2.7960955 -2.7960955 -2.795397) to (2.7960955 2.7960955 2.795397) with tilt (0 0 0) triclinic box = (-2.7960955 -2.7960955 -2.7960955) to (2.7960955 2.7960955 2.7960955) with tilt (0 0 0) triclinic box = (-2.7960955 -2.7960955 -2.7960955) to (2.7960955 2.7960955 2.7960955) with tilt (0 0 0) triclinic box = (-2.7960955 -2.7960955 -2.7960955) to (2.7960955 2.7960955 2.7960955) with tilt (0 0 0) triclinic box = (-2.7960955 -2.7960955 -2.7960955) to (2.7960955 2.7960955 2.7960955) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.7638316e-15 -1.2170036 -9064.1378 -9064.1378 -9064.1378 -1.6328453e-11 -1.3683427e-11 -1.293568e-11 -28.06477 -8945.6084 -8945.6084 -8945.6084 -1.611493e-11 -1.3504493e-11 -1.2766524e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.796794 -2.7960955 -2.7960955) to (2.796794 2.7960955 2.7960955) with tilt (0 0 0) triclinic box = (-2.796794 -2.796794 -2.7960955) to (2.796794 2.796794 2.7960955) with tilt (0 0 0) triclinic box = (-2.796794 -2.796794 -2.796794) to (2.796794 2.796794 2.796794) with tilt (0 0 0) triclinic box = (-2.796794 -2.796794 -2.796794) to (2.796794 2.796794 2.796794) with tilt (0 0 0) triclinic box = (-2.796794 -2.796794 -2.796794) to (2.796794 2.796794 2.796794) with tilt (0 0 0) triclinic box = (-2.796794 -2.796794 -2.796794) to (2.796794 2.796794 2.796794) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 8.4203553e-15 -1.2168159 -9283.2513 -9283.2513 -9283.2513 4.2381685e-11 2.8638265e-11 2.9824123e-11 -28.060442 -9161.8567 -9161.8567 -9161.8567 4.1827471e-11 2.826377e-11 2.9434121e-11 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7974925 -2.796794 -2.796794) to (2.7974925 2.796794 2.796794) with tilt (0 0 0) triclinic box = (-2.7974925 -2.7974925 -2.796794) to (2.7974925 2.7974925 2.796794) with tilt (0 0 0) triclinic box = (-2.7974925 -2.7974925 -2.7974925) to (2.7974925 2.7974925 2.7974925) with tilt (0 0 0) triclinic box = (-2.7974925 -2.7974925 -2.7974925) to (2.7974925 2.7974925 2.7974925) with tilt (0 0 0) triclinic box = (-2.7974925 -2.7974925 -2.7974925) to (2.7974925 2.7974925 2.7974925) with tilt (0 0 0) triclinic box = (-2.7974925 -2.7974925 -2.7974925) to (2.7974925 2.7974925 2.7974925) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.4091469e-15 -1.2166237 -9500.923 -9500.923 -9500.923 -1.0253225e-13 1.6329464e-12 1.1725835e-12 -28.056009 -9376.682 -9376.682 -9376.682 -1.0119146e-13 1.6115928e-12 1.15725e-12 Loop time of 3.9e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.9e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.798191 -2.7974925 -2.7974925) to (2.798191 2.7974925 2.7974925) with tilt (0 0 0) triclinic box = (-2.798191 -2.798191 -2.7974925) to (2.798191 2.798191 2.7974925) with tilt (0 0 0) triclinic box = (-2.798191 -2.798191 -2.798191) to (2.798191 2.798191 2.798191) with tilt (0 0 0) triclinic box = (-2.798191 -2.798191 -2.798191) to (2.798191 2.798191 2.798191) with tilt (0 0 0) triclinic box = (-2.798191 -2.798191 -2.798191) to (2.798191 2.798191 2.798191) with tilt (0 0 0) triclinic box = (-2.798191 -2.798191 -2.798191) to (2.798191 2.798191 2.798191) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 5.3824798e-15 -1.2164269 -9717.1605 -9717.1605 -9717.1605 -1.2802809e-11 -1.5292684e-12 -6.4498819e-13 -28.051472 -9590.0918 -9590.0918 -9590.0918 -1.263539e-11 -1.5092705e-12 -6.3655385e-13 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7988895 -2.798191 -2.798191) to (2.7988895 2.798191 2.798191) with tilt (0 0 0) triclinic box = (-2.7988895 -2.7988895 -2.798191) to (2.7988895 2.7988895 2.798191) with tilt (0 0 0) triclinic box = (-2.7988895 -2.7988895 -2.7988895) to (2.7988895 2.7988895 2.7988895) with tilt (0 0 0) triclinic box = (-2.7988895 -2.7988895 -2.7988895) to (2.7988895 2.7988895 2.7988895) with tilt (0 0 0) triclinic box = (-2.7988895 -2.7988895 -2.7988895) to (2.7988895 2.7988895 2.7988895) with tilt (0 0 0) triclinic box = (-2.7988895 -2.7988895 -2.7988895) to (2.7988895 2.7988895 2.7988895) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.769022e-15 -1.2162257 -9931.9713 -9931.9713 -9931.9713 -8.2830627e-12 -6.4642931e-12 -6.5453716e-12 -28.04683 -9802.0936 -9802.0936 -9802.0936 -8.1747473e-12 -6.3797613e-12 -6.4597796e-12 Loop time of 6.01e-07 on 1 procs for 0 steps with 4 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.799588 -2.7988895 -2.7988895) to (2.799588 2.7988895 2.7988895) with tilt (0 0 0) triclinic box = (-2.799588 -2.799588 -2.7988895) to (2.799588 2.799588 2.7988895) with tilt (0 0 0) triclinic box = (-2.799588 -2.799588 -2.799588) to (2.799588 2.799588 2.799588) with tilt (0 0 0) triclinic box = (-2.799588 -2.799588 -2.799588) to (2.799588 2.799588 2.799588) with tilt (0 0 0) triclinic box = (-2.799588 -2.799588 -2.799588) to (2.799588 2.799588 2.799588) with tilt (0 0 0) triclinic box = (-2.799588 -2.799588 -2.799588) to (2.799588 2.799588 2.799588) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 8.2975885e-15 -1.2160199 -10145.363 -10145.363 -10145.363 1.1466083e-13 -1.2612692e-12 -1.9554135e-12 -28.042085 -10012.695 -10012.695 -10012.695 1.1316144e-13 -1.2447759e-12 -1.9298431e-12 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8002865 -2.799588 -2.799588) to (2.8002865 2.799588 2.799588) with tilt (0 0 0) triclinic box = (-2.8002865 -2.8002865 -2.799588) to (2.8002865 2.8002865 2.799588) with tilt (0 0 0) triclinic box = (-2.8002865 -2.8002865 -2.8002865) to (2.8002865 2.8002865 2.8002865) with tilt (0 0 0) triclinic box = (-2.8002865 -2.8002865 -2.8002865) to (2.8002865 2.8002865 2.8002865) with tilt (0 0 0) triclinic box = (-2.8002865 -2.8002865 -2.8002865) to (2.8002865 2.8002865 2.8002865) with tilt (0 0 0) triclinic box = (-2.8002865 -2.8002865 -2.8002865) to (2.8002865 2.8002865 2.8002865) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.9970656e-15 -1.2158097 -10357.342 -10357.342 -10357.342 -1.5368151e-11 -8.19932e-12 -8.4950197e-12 -28.037237 -10221.902 -10221.902 -10221.902 -1.5167185e-11 -8.0920997e-12 -8.3839326e-12 Loop time of 3.81e-07 on 1 procs for 0 steps with 4 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.800985 -2.8002865 -2.8002865) to (2.800985 2.8002865 2.8002865) with tilt (0 0 0) triclinic box = (-2.800985 -2.800985 -2.8002865) to (2.800985 2.800985 2.8002865) with tilt (0 0 0) triclinic box = (-2.800985 -2.800985 -2.800985) to (2.800985 2.800985 2.800985) with tilt (0 0 0) triclinic box = (-2.800985 -2.800985 -2.800985) to (2.800985 2.800985 2.800985) with tilt (0 0 0) triclinic box = (-2.800985 -2.800985 -2.800985) to (2.800985 2.800985 2.800985) with tilt (0 0 0) triclinic box = (-2.800985 -2.800985 -2.800985) to (2.800985 2.800985 2.800985) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2276676e-14 -1.215595 -10567.917 -10567.917 -10567.917 2.0444234e-11 2.0625223e-11 2.0475085e-11 -28.032287 -10429.724 -10429.724 -10429.724 2.017689e-11 2.0355513e-11 2.0207337e-11 Loop time of 4.51e-07 on 1 procs for 0 steps with 4 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8016835 -2.800985 -2.800985) to (2.8016835 2.800985 2.800985) with tilt (0 0 0) triclinic box = (-2.8016835 -2.8016835 -2.800985) to (2.8016835 2.8016835 2.800985) with tilt (0 0 0) triclinic box = (-2.8016835 -2.8016835 -2.8016835) to (2.8016835 2.8016835 2.8016835) with tilt (0 0 0) triclinic box = (-2.8016835 -2.8016835 -2.8016835) to (2.8016835 2.8016835 2.8016835) with tilt (0 0 0) triclinic box = (-2.8016835 -2.8016835 -2.8016835) to (2.8016835 2.8016835 2.8016835) with tilt (0 0 0) triclinic box = (-2.8016835 -2.8016835 -2.8016835) to (2.8016835 2.8016835 2.8016835) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.076496e-14 -1.2153759 -10777.095 -10777.095 -10777.095 -4.0212574e-13 -1.406481e-11 -1.268169e-11 -28.027235 -10636.166 -10636.166 -10636.166 -3.9686725e-13 -1.3880888e-11 -1.2515854e-11 Loop time of 4.61e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.802382 -2.8016835 -2.8016835) to (2.802382 2.8016835 2.8016835) with tilt (0 0 0) triclinic box = (-2.802382 -2.802382 -2.8016835) to (2.802382 2.802382 2.8016835) with tilt (0 0 0) triclinic box = (-2.802382 -2.802382 -2.802382) to (2.802382 2.802382 2.802382) with tilt (0 0 0) triclinic box = (-2.802382 -2.802382 -2.802382) to (2.802382 2.802382 2.802382) with tilt (0 0 0) triclinic box = (-2.802382 -2.802382 -2.802382) to (2.802382 2.802382 2.802382) with tilt (0 0 0) triclinic box = (-2.802382 -2.802382 -2.802382) to (2.802382 2.802382 2.802382) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.4548836e-15 -1.2151525 -10984.883 -10984.883 -10984.883 -3.4712351e-11 -2.9073793e-11 -2.88698e-11 -28.022081 -10841.237 -10841.237 -10841.237 -3.4258427e-11 -2.8693603e-11 -2.8492278e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8030805 -2.802382 -2.802382) to (2.8030805 2.802382 2.802382) with tilt (0 0 0) triclinic box = (-2.8030805 -2.8030805 -2.802382) to (2.8030805 2.8030805 2.802382) with tilt (0 0 0) triclinic box = (-2.8030805 -2.8030805 -2.8030805) to (2.8030805 2.8030805 2.8030805) with tilt (0 0 0) triclinic box = (-2.8030805 -2.8030805 -2.8030805) to (2.8030805 2.8030805 2.8030805) with tilt (0 0 0) triclinic box = (-2.8030805 -2.8030805 -2.8030805) to (2.8030805 2.8030805 2.8030805) with tilt (0 0 0) triclinic box = (-2.8030805 -2.8030805 -2.8030805) to (2.8030805 2.8030805 2.8030805) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.1190804e-15 -1.2149246 -11191.289 -11191.289 -11191.289 6.6774875e-12 7.0509671e-12 7.6583846e-12 -28.016827 -11044.943 -11044.943 -11044.943 6.5901678e-12 6.9587635e-12 7.5582379e-12 Loop time of 3.9e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.9e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.803779 -2.8030805 -2.8030805) to (2.803779 2.8030805 2.8030805) with tilt (0 0 0) triclinic box = (-2.803779 -2.803779 -2.8030805) to (2.803779 2.803779 2.8030805) with tilt (0 0 0) triclinic box = (-2.803779 -2.803779 -2.803779) to (2.803779 2.803779 2.803779) with tilt (0 0 0) triclinic box = (-2.803779 -2.803779 -2.803779) to (2.803779 2.803779 2.803779) with tilt (0 0 0) triclinic box = (-2.803779 -2.803779 -2.803779) to (2.803779 2.803779 2.803779) with tilt (0 0 0) triclinic box = (-2.803779 -2.803779 -2.803779) to (2.803779 2.803779 2.803779) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 8.9222547e-15 -1.2146924 -11396.319 -11396.319 -11396.319 4.235348e-11 3.628111e-11 3.712047e-11 -28.011473 -11247.292 -11247.292 -11247.292 4.1799635e-11 3.5806672e-11 3.6635055e-11 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 453.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8044775 -2.803779 -2.803779) to (2.8044775 2.803779 2.803779) with tilt (0 0 0) triclinic box = (-2.8044775 -2.8044775 -2.803779) to (2.8044775 2.8044775 2.803779) with tilt (0 0 0) triclinic box = (-2.8044775 -2.8044775 -2.8044775) to (2.8044775 2.8044775 2.8044775) with tilt (0 0 0) triclinic box = (-2.8044775 -2.8044775 -2.8044775) to (2.8044775 2.8044775 2.8044775) with tilt (0 0 0) triclinic box = (-2.8044775 -2.8044775 -2.8044775) to (2.8044775 2.8044775 2.8044775) with tilt (0 0 0) triclinic box = (-2.8044775 -2.8044775 -2.8044775) to (2.8044775 2.8044775 2.8044775) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 5.2783688e-15 -1.2144559 -11599.981 -11599.981 -11599.981 1.2950494e-11 3.3720052e-12 3.4382569e-12 -28.006019 -11448.291 -11448.291 -11448.291 1.2781144e-11 3.3279104e-12 3.3932957e-12 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.805176 -2.8044775 -2.8044775) to (2.805176 2.8044775 2.8044775) with tilt (0 0 0) triclinic box = (-2.805176 -2.805176 -2.8044775) to (2.805176 2.805176 2.8044775) with tilt (0 0 0) triclinic box = (-2.805176 -2.805176 -2.805176) to (2.805176 2.805176 2.805176) with tilt (0 0 0) triclinic box = (-2.805176 -2.805176 -2.805176) to (2.805176 2.805176 2.805176) with tilt (0 0 0) triclinic box = (-2.805176 -2.805176 -2.805176) to (2.805176 2.805176 2.805176) with tilt (0 0 0) triclinic box = (-2.805176 -2.805176 -2.805176) to (2.805176 2.805176 2.805176) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 7.9341026e-15 -1.2142151 -11802.281 -11802.281 -11802.281 -1.9221841e-11 -1.942932e-11 -2.0084517e-11 -28.000466 -11647.946 -11647.946 -11647.946 -1.8970482e-11 -1.9175248e-11 -1.9821877e-11 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8058745 -2.805176 -2.805176) to (2.8058745 2.805176 2.805176) with tilt (0 0 0) triclinic box = (-2.8058745 -2.8058745 -2.805176) to (2.8058745 2.8058745 2.805176) with tilt (0 0 0) triclinic box = (-2.8058745 -2.8058745 -2.8058745) to (2.8058745 2.8058745 2.8058745) with tilt (0 0 0) triclinic box = (-2.8058745 -2.8058745 -2.8058745) to (2.8058745 2.8058745 2.8058745) with tilt (0 0 0) triclinic box = (-2.8058745 -2.8058745 -2.8058745) to (2.8058745 2.8058745 2.8058745) with tilt (0 0 0) triclinic box = (-2.8058745 -2.8058745 -2.8058745) to (2.8058745 2.8058745 2.8058745) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 7.8907732e-15 -1.2139701 -12003.228 -12003.228 -12003.228 -7.2079234e-12 -1.6664359e-11 -1.6995123e-11 -27.994815 -11846.265 -11846.265 -11846.265 -7.1136673e-12 -1.6446443e-11 -1.6772882e-11 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.806573 -2.8058745 -2.8058745) to (2.806573 2.8058745 2.8058745) with tilt (0 0 0) triclinic box = (-2.806573 -2.806573 -2.8058745) to (2.806573 2.806573 2.8058745) with tilt (0 0 0) triclinic box = (-2.806573 -2.806573 -2.806573) to (2.806573 2.806573 2.806573) with tilt (0 0 0) triclinic box = (-2.806573 -2.806573 -2.806573) to (2.806573 2.806573 2.806573) with tilt (0 0 0) triclinic box = (-2.806573 -2.806573 -2.806573) to (2.806573 2.806573 2.806573) with tilt (0 0 0) triclinic box = (-2.806573 -2.806573 -2.806573) to (2.806573 2.806573 2.806573) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.1858421e-15 -1.2137207 -12202.828 -12202.828 -12202.828 2.2829519e-13 8.1641088e-13 1.4583633e-12 -27.989065 -12043.255 -12043.255 -12043.255 2.2530984e-13 8.0573489e-13 1.4392927e-12 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8072715 -2.806573 -2.806573) to (2.8072715 2.806573 2.806573) with tilt (0 0 0) triclinic box = (-2.8072715 -2.8072715 -2.806573) to (2.8072715 2.8072715 2.806573) with tilt (0 0 0) triclinic box = (-2.8072715 -2.8072715 -2.8072715) to (2.8072715 2.8072715 2.8072715) with tilt (0 0 0) triclinic box = (-2.8072715 -2.8072715 -2.8072715) to (2.8072715 2.8072715 2.8072715) with tilt (0 0 0) triclinic box = (-2.8072715 -2.8072715 -2.8072715) to (2.8072715 2.8072715 2.8072715) with tilt (0 0 0) triclinic box = (-2.8072715 -2.8072715 -2.8072715) to (2.8072715 2.8072715 2.8072715) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0649414e-14 -1.2134672 -12401.089 -12401.089 -12401.089 1.500108e-11 1.9601711e-11 1.8549613e-11 -27.983219 -12238.923 -12238.923 -12238.923 1.4804915e-11 1.9345384e-11 1.8307044e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.80797 -2.8072715 -2.8072715) to (2.80797 2.8072715 2.8072715) with tilt (0 0 0) triclinic box = (-2.80797 -2.80797 -2.8072715) to (2.80797 2.80797 2.8072715) with tilt (0 0 0) triclinic box = (-2.80797 -2.80797 -2.80797) to (2.80797 2.80797 2.80797) with tilt (0 0 0) triclinic box = (-2.80797 -2.80797 -2.80797) to (2.80797 2.80797 2.80797) with tilt (0 0 0) triclinic box = (-2.80797 -2.80797 -2.80797) to (2.80797 2.80797 2.80797) with tilt (0 0 0) triclinic box = (-2.80797 -2.80797 -2.80797) to (2.80797 2.80797 2.80797) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.1238947e-15 -1.2132095 -12598.016 -12598.016 -12598.016 -1.9201945e-11 -1.9359132e-11 -2.0330831e-11 -27.977275 -12433.275 -12433.275 -12433.275 -1.8950846e-11 -1.9105977e-11 -2.006497e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 3561.5292498653557232 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (-2.78003 -2.80797 -2.80797) to (2.78003 2.80797 2.80797) with tilt (0 0 0) triclinic box = (-2.78003 -2.78003 -2.80797) to (2.78003 2.78003 2.80797) with tilt (0 0 0) triclinic box = (-2.78003 -2.78003 -2.78003) to (2.78003 2.78003 2.78003) with tilt (0 0 0) triclinic box = (-2.78003 -2.78003 -2.78003) to (2.78003 2.78003 2.78003) with tilt (0 0 0) triclinic box = (-2.78003 -2.78003 -2.78003) to (2.78003 2.78003 2.78003) with tilt (0 0 0) triclinic box = (-2.78003 -2.78003 -2.78003) to (2.78003 2.78003 2.78003) with tilt (0 0 0) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 0 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 7.08 | 7.08 | 7.08 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -1.2200011 -3608.7195 -3608.7195 -3608.7195 2.4015582e-12 3.6622886e-12 2.9197339e-12 -28.133895 -3561.5292 -3561.5292 -3561.5292 2.3701537e-12 3.6143979e-12 2.8815533e-12 35 0 -1.2205009 -0.001467654 -0.001467654 -0.001467654 1.5173684e-12 -4.1426565e-12 -4.2701665e-12 -28.145419 -0.0014484619 -0.0014484619 -0.0014484619 1.4975262e-12 -4.0884841e-12 -4.2143266e-12 Loop time of 0.000946417 on 1 procs for 35 steps with 4 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -28.1338950014889 -28.145419180701 -28.1454191823595 Force two-norm initial, final = 15.463631 6.2462978e-06 Force max component initial, final = 8.9279313 3.6063017e-06 Final line search alpha, max atom move = 0.028829948 1.0396949e-07 Iterations, force evaluations = 35 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00036066 | 0.00036066 | 0.00036066 | 0.0 | 38.11 Bond | 5.07e-06 | 5.07e-06 | 5.07e-06 | 0.0 | 0.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015559 | 0.00015559 | 0.00015559 | 0.0 | 16.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.786e-06 | 2.786e-06 | 2.786e-06 | 0.0 | 0.29 Other | | 0.0004223 | | | 44.62 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 35 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 35 1.3820889e-14 -1.2205009 -0.001467654 -0.001467654 -0.001467654 4.0590667e-11 3.4552362e-11 3.4883888e-11 -28.145419 -0.0014484618 -0.0014484618 -0.0014484619 4.0059873e-11 3.410053e-11 3.4427721e-11 36 1.1571369e-14 -1.2205009 -0.001467654 -0.001467654 -0.001467654 2.2625932e-12 -4.4090106e-12 -4.4345126e-12 -28.145419 -0.0014484619 -0.0014484619 -0.0014484619 2.2330058e-12 -4.3513552e-12 -4.3765237e-12 Loop time of 6.1936e-05 on 1 procs for 1 steps with 4 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -28.1454191823595 -28.1454191823595 -28.1454191823595 Force two-norm initial, final = 8.0907148e-13 7.5257503e-13 Force max component initial, final = 3.1871727e-13 2.668421e-13 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4455e-05 | 2.4455e-05 | 2.4455e-05 | 0.0 | 39.48 Bond | 6.73e-07 | 6.73e-07 | 6.73e-07 | 0.0 | 1.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2372e-05 | 1.2372e-05 | 1.2372e-05 | 0.0 | 19.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.444e-05 | | | 39.45 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (5.54114871407399, 0.0, 0.0) Angstrom Relaxed b = (-1.0684760797688e-16, 5.54114871407399, 0.0) Angstrom Relaxed c = (-6.3074560224021e-17, -5.95917509093462e-17, 5.54114871407399) Angstrom Energy per atom = -1.22050088174959 eV/atom ====================================== 5.54114871407399 5.54114871407399 5.54114871407399 -1.0684760797688e-16 -6.3074560224021e-17 -5.95917509093462e-17 -1.22050088174959 System init for write_data ... Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:00 sym.txt Found 1 input files LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0