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 = (-2.6555 -2.6555 -2.6555) to (2.6555 2.6555 2.6555) 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 = 0.009 seconds Changing box ... triclinic box = (-2.6555 -2.6555 -2.6555) to (2.6555 2.6555 2.6555) 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 = (-2.6422225 -2.6555 -2.6555) to (2.6422225 2.6555 2.6555) with tilt (0 0 0) triclinic box = (-2.6422225 -2.6422225 -2.6555) to (2.6422225 2.6422225 2.6555) with tilt (0 0 0) triclinic box = (-2.6422225 -2.6422225 -2.6422225) to (2.6422225 2.6422225 2.6422225) with tilt (0 0 0) triclinic box = (-2.6422225 -2.6422225 -2.6422225) to (2.6422225 2.6422225 2.6422225) with tilt (0 0 0) triclinic box = (-2.6422225 -2.6422225 -2.6422225) to (2.6422225 2.6422225 2.6422225) with tilt (0 0 0) triclinic box = (-2.6422225 -2.6422225 -2.6422225) to (2.6422225 2.6422225 2.6422225) 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 1.3287696e-15 -2.3726173 2200.1242 2200.1242 2200.1242 3.5203671e-11 4.0607483e-11 -4.3188118e-12 -54.713856 2171.3537 2171.3537 2171.3537 3.4743322e-11 4.007647e-11 -4.2623358e-12 Loop time of 2.255e-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 | | 2.255e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6428864 -2.6422225 -2.6422225) to (2.6428864 2.6422225 2.6422225) with tilt (0 0 0) triclinic box = (-2.6428864 -2.6428864 -2.6422225) to (2.6428864 2.6428864 2.6422225) with tilt (0 0 0) triclinic box = (-2.6428864 -2.6428864 -2.6428864) to (2.6428864 2.6428864 2.6428864) with tilt (0 0 0) triclinic box = (-2.6428864 -2.6428864 -2.6428864) to (2.6428864 2.6428864 2.6428864) with tilt (0 0 0) triclinic box = (-2.6428864 -2.6428864 -2.6428864) to (2.6428864 2.6428864 2.6428864) with tilt (0 0 0) triclinic box = (-2.6428864 -2.6428864 -2.6428864) to (2.6428864 2.6428864 2.6428864) 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 2.4842215e-15 -2.37265 1569.1524 1569.1524 1569.1524 -6.7737028e-11 -6.5751474e-11 5.2818252e-12 -54.71461 1548.633 1548.633 1548.633 -6.6851248e-11 -6.489166e-11 5.2127562e-12 Loop time of 8.91e-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 | | 8.91e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6435503 -2.6428864 -2.6428864) to (2.6435503 2.6428864 2.6428864) with tilt (0 0 0) triclinic box = (-2.6435503 -2.6435503 -2.6428864) to (2.6435503 2.6435503 2.6428864) with tilt (0 0 0) triclinic box = (-2.6435503 -2.6435503 -2.6435503) to (2.6435503 2.6435503 2.6435503) with tilt (0 0 0) triclinic box = (-2.6435503 -2.6435503 -2.6435503) to (2.6435503 2.6435503 2.6435503) with tilt (0 0 0) triclinic box = (-2.6435503 -2.6435503 -2.6435503) to (2.6435503 2.6435503 2.6435503) with tilt (0 0 0) triclinic box = (-2.6435503 -2.6435503 -2.6435503) to (2.6435503 2.6435503 2.6435503) 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 1.232482e-15 -2.3726718 942.11725 942.11725 942.11725 -3.9407211e-11 -4.2676683e-11 1.1025416e-11 -54.715113 929.79743 929.79743 929.79743 -3.8891893e-11 -4.2118611e-11 1.0881239e-11 Loop time of 6.91e-07 on 1 procs for 0 steps with 4 atoms 144.7% 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 | | 6.91e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6442141 -2.6435503 -2.6435503) to (2.6442141 2.6435503 2.6435503) with tilt (0 0 0) triclinic box = (-2.6442141 -2.6442141 -2.6435503) to (2.6442141 2.6442141 2.6435503) with tilt (0 0 0) triclinic box = (-2.6442141 -2.6442141 -2.6442141) to (2.6442141 2.6442141 2.6442141) with tilt (0 0 0) triclinic box = (-2.6442141 -2.6442141 -2.6442141) to (2.6442141 2.6442141 2.6442141) with tilt (0 0 0) triclinic box = (-2.6442141 -2.6442141 -2.6442141) to (2.6442141 2.6442141 2.6442141) with tilt (0 0 0) triclinic box = (-2.6442141 -2.6442141 -2.6442141) to (2.6442141 2.6442141 2.6442141) 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 6.5283029e-15 -2.3726828 318.99848 318.99848 318.99848 -9.0376752e-11 -1.022565e-10 1.1108379e-11 -54.715366 314.82702 314.82702 314.82702 -8.919492e-11 -1.0091932e-10 1.0963118e-11 Loop time of 6.62e-07 on 1 procs for 0 steps with 4 atoms 151.1% 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 | | 6.62e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.644878 -2.6442141 -2.6442141) to (2.644878 2.6442141 2.6442141) with tilt (0 0 0) triclinic box = (-2.644878 -2.644878 -2.6442141) to (2.644878 2.644878 2.6442141) with tilt (0 0 0) triclinic box = (-2.644878 -2.644878 -2.644878) to (2.644878 2.644878 2.644878) with tilt (0 0 0) triclinic box = (-2.644878 -2.644878 -2.644878) to (2.644878 2.644878 2.644878) with tilt (0 0 0) triclinic box = (-2.644878 -2.644878 -2.644878) to (2.644878 2.644878 2.644878) with tilt (0 0 0) triclinic box = (-2.644878 -2.644878 -2.644878) to (2.644878 2.644878 2.644878) 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 2.7345694e-15 -2.372683 -300.22414 -300.22414 -300.22414 -7.479013e-11 -7.5216435e-11 6.7355736e-12 -54.715369 -296.29819 -296.29819 -296.29819 -7.381212e-11 -7.423285e-11 6.6474943e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6455419 -2.644878 -2.644878) to (2.6455419 2.644878 2.644878) with tilt (0 0 0) triclinic box = (-2.6455419 -2.6455419 -2.644878) to (2.6455419 2.6455419 2.644878) with tilt (0 0 0) triclinic box = (-2.6455419 -2.6455419 -2.6455419) to (2.6455419 2.6455419 2.6455419) with tilt (0 0 0) triclinic box = (-2.6455419 -2.6455419 -2.6455419) to (2.6455419 2.6455419 2.6455419) with tilt (0 0 0) triclinic box = (-2.6455419 -2.6455419 -2.6455419) to (2.6455419 2.6455419 2.6455419) with tilt (0 0 0) triclinic box = (-2.6455419 -2.6455419 -2.6455419) to (2.6455419 2.6455419 2.6455419) 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 6.5283029e-15 -2.3726724 -915.57068 -915.57068 -915.57068 -6.9229873e-11 -6.7306931e-11 -1.9267207e-12 -54.715125 -903.59801 -903.59801 -903.59801 -6.8324572e-11 -6.6426777e-11 -1.9015255e-12 Loop time of 6.41e-07 on 1 procs for 0 steps with 4 atoms 156.0% 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 | | 6.41e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6462058 -2.6455419 -2.6455419) to (2.6462058 2.6455419 2.6455419) with tilt (0 0 0) triclinic box = (-2.6462058 -2.6462058 -2.6455419) to (2.6462058 2.6462058 2.6455419) with tilt (0 0 0) triclinic box = (-2.6462058 -2.6462058 -2.6462058) to (2.6462058 2.6462058 2.6462058) with tilt (0 0 0) triclinic box = (-2.6462058 -2.6462058 -2.6462058) to (2.6462058 2.6462058 2.6462058) with tilt (0 0 0) triclinic box = (-2.6462058 -2.6462058 -2.6462058) to (2.6462058 2.6462058 2.6462058) with tilt (0 0 0) triclinic box = (-2.6462058 -2.6462058 -2.6462058) to (2.6462058 2.6462058 2.6462058) 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 5.4017373e-15 -2.3726511 -1527.0612 -1527.0612 -1527.0612 -6.8856785e-11 -5.4867892e-11 -5.4375896e-12 -54.714635 -1507.0922 -1507.0922 -1507.0922 -6.7956364e-11 -5.4150399e-11 -5.3664837e-12 Loop time of 7.42e-07 on 1 procs for 0 steps with 4 atoms 134.8% 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 | | 7.42e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6468696 -2.6462058 -2.6462058) to (2.6468696 2.6462058 2.6462058) with tilt (0 0 0) triclinic box = (-2.6468696 -2.6468696 -2.6462058) to (2.6468696 2.6468696 2.6462058) with tilt (0 0 0) triclinic box = (-2.6468696 -2.6468696 -2.6468696) to (2.6468696 2.6468696 2.6468696) with tilt (0 0 0) triclinic box = (-2.6468696 -2.6468696 -2.6468696) to (2.6468696 2.6468696 2.6468696) with tilt (0 0 0) triclinic box = (-2.6468696 -2.6468696 -2.6468696) to (2.6468696 2.6468696 2.6468696) with tilt (0 0 0) triclinic box = (-2.6468696 -2.6468696 -2.6468696) to (2.6468696 2.6468696 2.6468696) 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 3.2930377e-15 -2.3726192 -2134.7155 -2134.7155 -2134.7155 -2.7116725e-11 -1.0999012e-11 -9.4891254e-12 -54.7139 -2106.8004 -2106.8004 -2106.8004 -2.6762126e-11 -1.0855181e-11 -9.3650386e-12 Loop time of 6.91e-07 on 1 procs for 0 steps with 4 atoms 144.7% 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 | | 6.91e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6475335 -2.6468696 -2.6468696) to (2.6475335 2.6468696 2.6468696) with tilt (0 0 0) triclinic box = (-2.6475335 -2.6475335 -2.6468696) to (2.6475335 2.6475335 2.6468696) with tilt (0 0 0) triclinic box = (-2.6475335 -2.6475335 -2.6475335) to (2.6475335 2.6475335 2.6475335) with tilt (0 0 0) triclinic box = (-2.6475335 -2.6475335 -2.6475335) to (2.6475335 2.6475335 2.6475335) with tilt (0 0 0) triclinic box = (-2.6475335 -2.6475335 -2.6475335) to (2.6475335 2.6475335 2.6475335) with tilt (0 0 0) triclinic box = (-2.6475335 -2.6475335 -2.6475335) to (2.6475335 2.6475335 2.6475335) 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 1.396171e-16 -2.3725768 -2738.5534 -2738.5534 -2738.5534 -5.287898e-13 -5.0045352e-12 4.253906e-12 -54.71292 -2702.7421 -2702.7421 -2702.7421 -5.2187495e-13 -4.9390923e-12 4.1982788e-12 Loop time of 6.91e-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 | | 6.91e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6481974 -2.6475335 -2.6475335) to (2.6481974 2.6475335 2.6475335) with tilt (0 0 0) triclinic box = (-2.6481974 -2.6481974 -2.6475335) to (2.6481974 2.6481974 2.6475335) with tilt (0 0 0) triclinic box = (-2.6481974 -2.6481974 -2.6481974) to (2.6481974 2.6481974 2.6481974) with tilt (0 0 0) triclinic box = (-2.6481974 -2.6481974 -2.6481974) to (2.6481974 2.6481974 2.6481974) with tilt (0 0 0) triclinic box = (-2.6481974 -2.6481974 -2.6481974) to (2.6481974 2.6481974 2.6481974) with tilt (0 0 0) triclinic box = (-2.6481974 -2.6481974 -2.6481974) to (2.6481974 2.6481974 2.6481974) 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 1.8150223e-15 -2.3725238 -3338.5947 -3338.5947 -3338.5947 8.9371735e-11 7.65681e-11 6.4247336e-12 -54.711699 -3294.9368 -3294.9368 -3294.9368 8.8203045e-11 7.5566839e-11 6.340719e-12 Loop time of 6.31e-07 on 1 procs for 0 steps with 4 atoms 158.5% 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 | | 6.31e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6488612 -2.6481974 -2.6481974) to (2.6488612 2.6481974 2.6481974) with tilt (0 0 0) triclinic box = (-2.6488612 -2.6488612 -2.6481974) to (2.6488612 2.6488612 2.6481974) with tilt (0 0 0) triclinic box = (-2.6488612 -2.6488612 -2.6488612) to (2.6488612 2.6488612 2.6488612) with tilt (0 0 0) triclinic box = (-2.6488612 -2.6488612 -2.6488612) to (2.6488612 2.6488612 2.6488612) with tilt (0 0 0) triclinic box = (-2.6488612 -2.6488612 -2.6488612) to (2.6488612 2.6488612 2.6488612) with tilt (0 0 0) triclinic box = (-2.6488612 -2.6488612 -2.6488612) to (2.6488612 2.6488612 2.6488612) 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 3.3700679e-16 -2.3724604 -3934.8588 -3934.8588 -3934.8588 6.6314506e-13 1.8399691e-12 -6.5431144e-12 -54.710236 -3883.4037 -3883.4037 -3883.4037 6.5447329e-13 1.8159083e-12 -6.4575519e-12 Loop time of 6.51e-07 on 1 procs for 0 steps with 4 atoms 153.6% 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 | | 6.51e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6495251 -2.6488612 -2.6488612) to (2.6495251 2.6488612 2.6488612) with tilt (0 0 0) triclinic box = (-2.6495251 -2.6495251 -2.6488612) to (2.6495251 2.6495251 2.6488612) with tilt (0 0 0) triclinic box = (-2.6495251 -2.6495251 -2.6495251) to (2.6495251 2.6495251 2.6495251) with tilt (0 0 0) triclinic box = (-2.6495251 -2.6495251 -2.6495251) to (2.6495251 2.6495251 2.6495251) with tilt (0 0 0) triclinic box = (-2.6495251 -2.6495251 -2.6495251) to (2.6495251 2.6495251 2.6495251) with tilt (0 0 0) triclinic box = (-2.6495251 -2.6495251 -2.6495251) to (2.6495251 2.6495251 2.6495251) 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 7.2793466e-15 -2.3723865 -4527.3655 -4527.3655 -4527.3655 -1.3446391e-12 6.1203094e-12 -6.6872344e-12 -54.708534 -4468.1623 -4468.1623 -4468.1623 -1.3270556e-12 6.0402758e-12 -6.5997873e-12 Loop time of 6.41e-07 on 1 procs for 0 steps with 4 atoms 156.0% 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 | | 6.41e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.650189 -2.6495251 -2.6495251) to (2.650189 2.6495251 2.6495251) with tilt (0 0 0) triclinic box = (-2.650189 -2.650189 -2.6495251) to (2.650189 2.650189 2.6495251) with tilt (0 0 0) triclinic box = (-2.650189 -2.650189 -2.650189) to (2.650189 2.650189 2.650189) with tilt (0 0 0) triclinic box = (-2.650189 -2.650189 -2.650189) to (2.650189 2.650189 2.650189) with tilt (0 0 0) triclinic box = (-2.650189 -2.650189 -2.650189) to (2.650189 2.650189 2.650189) with tilt (0 0 0) triclinic box = (-2.650189 -2.650189 -2.650189) to (2.650189 2.650189 2.650189) 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 3.7552185e-15 -2.3723024 -5116.1339 -5116.1339 -5116.1339 3.6350276e-11 4.0423916e-11 -4.1375313e-12 -54.706592 -5049.2316 -5049.2316 -5049.2316 3.5874934e-11 3.9895303e-11 -4.0834259e-12 Loop time of 7.52e-07 on 1 procs for 0 steps with 4 atoms 133.0% 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 | | 7.52e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6508529 -2.650189 -2.650189) to (2.6508529 2.650189 2.650189) with tilt (0 0 0) triclinic box = (-2.6508529 -2.6508529 -2.650189) to (2.6508529 2.6508529 2.650189) with tilt (0 0 0) triclinic box = (-2.6508529 -2.6508529 -2.6508529) to (2.6508529 2.6508529 2.6508529) with tilt (0 0 0) triclinic box = (-2.6508529 -2.6508529 -2.6508529) to (2.6508529 2.6508529 2.6508529) with tilt (0 0 0) triclinic box = (-2.6508529 -2.6508529 -2.6508529) to (2.6508529 2.6508529 2.6508529) with tilt (0 0 0) triclinic box = (-2.6508529 -2.6508529 -2.6508529) to (2.6508529 2.6508529 2.6508529) 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 3.0908337e-15 -2.3722079 -5701.1835 -5701.1835 -5701.1835 2.6259875e-11 1.9610228e-11 3.228603e-12 -54.704414 -5626.6306 -5626.6306 -5626.6306 2.5916482e-11 1.935379e-11 3.1863835e-12 Loop time of 6.31e-07 on 1 procs for 0 steps with 4 atoms 158.5% 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 | | 6.31e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6515168 -2.6508529 -2.6508529) to (2.6515168 2.6508529 2.6508529) with tilt (0 0 0) triclinic box = (-2.6515168 -2.6515168 -2.6508529) to (2.6515168 2.6515168 2.6508529) with tilt (0 0 0) triclinic box = (-2.6515168 -2.6515168 -2.6515168) to (2.6515168 2.6515168 2.6515168) with tilt (0 0 0) triclinic box = (-2.6515168 -2.6515168 -2.6515168) to (2.6515168 2.6515168 2.6515168) with tilt (0 0 0) triclinic box = (-2.6515168 -2.6515168 -2.6515168) to (2.6515168 2.6515168 2.6515168) with tilt (0 0 0) triclinic box = (-2.6515168 -2.6515168 -2.6515168) to (2.6515168 2.6515168 2.6515168) 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 7.712641e-15 -2.3721032 -6282.5334 -6282.5334 -6282.5334 -6.6086091e-12 2.0926057e-12 -8.3272905e-12 -54.701999 -6200.3784 -6200.3784 -6200.3784 -6.5221901e-12 2.0652412e-12 -8.2183968e-12 Loop time of 6.41e-07 on 1 procs for 0 steps with 4 atoms 156.0% 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 | | 6.41e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6521806 -2.6515168 -2.6515168) to (2.6521806 2.6515168 2.6515168) with tilt (0 0 0) triclinic box = (-2.6521806 -2.6521806 -2.6515168) to (2.6521806 2.6521806 2.6515168) with tilt (0 0 0) triclinic box = (-2.6521806 -2.6521806 -2.6521806) to (2.6521806 2.6521806 2.6521806) with tilt (0 0 0) triclinic box = (-2.6521806 -2.6521806 -2.6521806) to (2.6521806 2.6521806 2.6521806) with tilt (0 0 0) triclinic box = (-2.6521806 -2.6521806 -2.6521806) to (2.6521806 2.6521806 2.6521806) with tilt (0 0 0) triclinic box = (-2.6521806 -2.6521806 -2.6521806) to (2.6521806 2.6521806 2.6521806) 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 5.8542893e-15 -2.3719883 -6860.2028 -6860.2028 -6860.2028 2.8508899e-11 1.3054302e-11 8.2693553e-12 -54.69935 -6770.4938 -6770.4938 -6770.4938 2.8136096e-11 1.2883594e-11 8.1612192e-12 Loop time of 6.81e-07 on 1 procs for 0 steps with 4 atoms 146.8% 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 | | 6.81e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6528445 -2.6521806 -2.6521806) to (2.6528445 2.6521806 2.6521806) with tilt (0 0 0) triclinic box = (-2.6528445 -2.6528445 -2.6521806) to (2.6528445 2.6528445 2.6521806) with tilt (0 0 0) triclinic box = (-2.6528445 -2.6528445 -2.6528445) to (2.6528445 2.6528445 2.6528445) with tilt (0 0 0) triclinic box = (-2.6528445 -2.6528445 -2.6528445) to (2.6528445 2.6528445 2.6528445) with tilt (0 0 0) triclinic box = (-2.6528445 -2.6528445 -2.6528445) to (2.6528445 2.6528445 2.6528445) with tilt (0 0 0) triclinic box = (-2.6528445 -2.6528445 -2.6528445) to (2.6528445 2.6528445 2.6528445) 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 1.4356489e-14 -2.3718633 -7434.2107 -7434.2107 -7434.2107 -1.0173718e-10 -9.8211656e-11 -9.425154e-13 -54.696466 -7336.9955 -7336.9955 -7336.9955 -1.0040679e-10 -9.6927368e-11 -9.3019037e-13 Loop time of 5.91e-07 on 1 procs for 0 steps with 4 atoms 169.2% 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 | | 5.91e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6535084 -2.6528445 -2.6528445) to (2.6535084 2.6528445 2.6528445) with tilt (0 0 0) triclinic box = (-2.6535084 -2.6535084 -2.6528445) to (2.6535084 2.6535084 2.6528445) with tilt (0 0 0) triclinic box = (-2.6535084 -2.6535084 -2.6535084) to (2.6535084 2.6535084 2.6535084) with tilt (0 0 0) triclinic box = (-2.6535084 -2.6535084 -2.6535084) to (2.6535084 2.6535084 2.6535084) with tilt (0 0 0) triclinic box = (-2.6535084 -2.6535084 -2.6535084) to (2.6535084 2.6535084 2.6535084) with tilt (0 0 0) triclinic box = (-2.6535084 -2.6535084 -2.6535084) to (2.6535084 2.6535084 2.6535084) 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 9.3013873e-15 -2.3717282 -8004.576 -8004.576 -8004.576 1.805532e-12 1.5069234e-12 -3.1995674e-12 -54.693351 -7899.9023 -7899.9023 -7899.9023 1.7819216e-12 1.4872177e-12 -3.1577275e-12 Loop time of 6.21e-07 on 1 procs for 0 steps with 4 atoms 161.0% 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 | | 6.21e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6541723 -2.6535084 -2.6535084) to (2.6541723 2.6535084 2.6535084) with tilt (0 0 0) triclinic box = (-2.6541723 -2.6541723 -2.6535084) to (2.6541723 2.6541723 2.6535084) with tilt (0 0 0) triclinic box = (-2.6541723 -2.6541723 -2.6541723) to (2.6541723 2.6541723 2.6541723) with tilt (0 0 0) triclinic box = (-2.6541723 -2.6541723 -2.6541723) to (2.6541723 2.6541723 2.6541723) with tilt (0 0 0) triclinic box = (-2.6541723 -2.6541723 -2.6541723) to (2.6541723 2.6541723 2.6541723) with tilt (0 0 0) triclinic box = (-2.6541723 -2.6541723 -2.6541723) to (2.6541723 2.6541723 2.6541723) 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 6.9519686e-15 -2.371583 -8571.3175 -8571.3175 -8571.3175 5.7097746e-11 5.6865793e-11 -2.7717377e-11 -54.690004 -8459.2327 -8459.2327 -8459.2327 5.6351094e-11 5.6122174e-11 -2.7354924e-11 Loop time of 6.11e-07 on 1 procs for 0 steps with 4 atoms 163.7% 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 | | 6.11e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6548361 -2.6541723 -2.6541723) to (2.6548361 2.6541723 2.6541723) with tilt (0 0 0) triclinic box = (-2.6548361 -2.6548361 -2.6541723) to (2.6548361 2.6548361 2.6541723) with tilt (0 0 0) triclinic box = (-2.6548361 -2.6548361 -2.6548361) to (2.6548361 2.6548361 2.6548361) with tilt (0 0 0) triclinic box = (-2.6548361 -2.6548361 -2.6548361) to (2.6548361 2.6548361 2.6548361) with tilt (0 0 0) triclinic box = (-2.6548361 -2.6548361 -2.6548361) to (2.6548361 2.6548361 2.6548361) with tilt (0 0 0) triclinic box = (-2.6548361 -2.6548361 -2.6548361) to (2.6548361 2.6548361 2.6548361) 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 7.650054e-15 -2.3714279 -9134.454 -9134.454 -9134.454 -2.6134061e-12 -3.8502047e-12 -2.7889821e-11 -54.686428 -9015.0052 -9015.0052 -9015.0052 -2.5792313e-12 -3.7998566e-12 -2.7525113e-11 Loop time of 6.61e-07 on 1 procs for 0 steps with 4 atoms 151.3% 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 | | 6.61e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6555 -2.6548361 -2.6548361) to (2.6555 2.6548361 2.6548361) with tilt (0 0 0) triclinic box = (-2.6555 -2.6555 -2.6548361) to (2.6555 2.6555 2.6548361) with tilt (0 0 0) triclinic box = (-2.6555 -2.6555 -2.6555) to (2.6555 2.6555 2.6555) with tilt (0 0 0) triclinic box = (-2.6555 -2.6555 -2.6555) to (2.6555 2.6555 2.6555) with tilt (0 0 0) triclinic box = (-2.6555 -2.6555 -2.6555) to (2.6555 2.6555 2.6555) with tilt (0 0 0) triclinic box = (-2.6555 -2.6555 -2.6555) to (2.6555 2.6555 2.6555) 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 1.255591e-14 -2.3712629 -9694.0042 -9694.0042 -9694.0042 4.8942571e-11 5.4462021e-11 -5.7128044e-11 -54.682622 -9567.2383 -9567.2383 -9567.2383 4.8302562e-11 5.3749836e-11 -5.6380996e-11 Loop time of 6.51e-07 on 1 procs for 0 steps with 4 atoms 153.6% 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 | | 6.51e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6561639 -2.6555 -2.6555) to (2.6561639 2.6555 2.6555) with tilt (0 0 0) triclinic box = (-2.6561639 -2.6561639 -2.6555) to (2.6561639 2.6561639 2.6555) with tilt (0 0 0) triclinic box = (-2.6561639 -2.6561639 -2.6561639) to (2.6561639 2.6561639 2.6561639) with tilt (0 0 0) triclinic box = (-2.6561639 -2.6561639 -2.6561639) to (2.6561639 2.6561639 2.6561639) with tilt (0 0 0) triclinic box = (-2.6561639 -2.6561639 -2.6561639) to (2.6561639 2.6561639 2.6561639) with tilt (0 0 0) triclinic box = (-2.6561639 -2.6561639 -2.6561639) to (2.6561639 2.6561639 2.6561639) 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 9.8791132e-15 -2.371088 -10249.987 -10249.987 -10249.987 4.9635476e-11 4.7388816e-11 8.0006774e-12 -54.67859 -10115.95 -10115.95 -10115.95 4.8986407e-11 4.6769125e-11 7.8960547e-12 Loop time of 6.61e-07 on 1 procs for 0 steps with 4 atoms 151.3% 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 | | 6.61e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6568277 -2.6561639 -2.6561639) to (2.6568277 2.6561639 2.6561639) with tilt (0 0 0) triclinic box = (-2.6568277 -2.6568277 -2.6561639) to (2.6568277 2.6568277 2.6561639) with tilt (0 0 0) triclinic box = (-2.6568277 -2.6568277 -2.6568277) to (2.6568277 2.6568277 2.6568277) with tilt (0 0 0) triclinic box = (-2.6568277 -2.6568277 -2.6568277) to (2.6568277 2.6568277 2.6568277) with tilt (0 0 0) triclinic box = (-2.6568277 -2.6568277 -2.6568277) to (2.6568277 2.6568277 2.6568277) with tilt (0 0 0) triclinic box = (-2.6568277 -2.6568277 -2.6568277) to (2.6568277 2.6568277 2.6568277) 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 2.206913e-14 -2.3709034 -10802.42 -10802.42 -10802.42 3.9786121e-11 3.4842687e-11 -6.2852078e-12 -54.674331 -10661.159 -10661.159 -10661.159 3.9265849e-11 3.4387059e-11 -6.2030178e-12 Loop time of 7.21e-07 on 1 procs for 0 steps with 4 atoms 138.7% 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 | | 7.21e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6574916 -2.6568277 -2.6568277) to (2.6574916 2.6568277 2.6568277) with tilt (0 0 0) triclinic box = (-2.6574916 -2.6574916 -2.6568277) to (2.6574916 2.6574916 2.6568277) with tilt (0 0 0) triclinic box = (-2.6574916 -2.6574916 -2.6574916) to (2.6574916 2.6574916 2.6574916) with tilt (0 0 0) triclinic box = (-2.6574916 -2.6574916 -2.6574916) to (2.6574916 2.6574916 2.6574916) with tilt (0 0 0) triclinic box = (-2.6574916 -2.6574916 -2.6574916) to (2.6574916 2.6574916 2.6574916) with tilt (0 0 0) triclinic box = (-2.6574916 -2.6574916 -2.6574916) to (2.6574916 2.6574916 2.6574916) 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 1.9998946e-14 -2.3707089 -11351.321 -11351.321 -11351.321 6.1387964e-11 6.2809216e-11 1.5219613e-11 -54.669847 -11202.883 -11202.883 -11202.883 6.058521e-11 6.1987876e-11 1.502059e-11 Loop time of 8.41e-07 on 1 procs for 0 steps with 4 atoms 237.8% 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 | | 8.41e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6581555 -2.6574916 -2.6574916) to (2.6581555 2.6574916 2.6574916) with tilt (0 0 0) triclinic box = (-2.6581555 -2.6581555 -2.6574916) to (2.6581555 2.6581555 2.6574916) with tilt (0 0 0) triclinic box = (-2.6581555 -2.6581555 -2.6581555) to (2.6581555 2.6581555 2.6581555) with tilt (0 0 0) triclinic box = (-2.6581555 -2.6581555 -2.6581555) to (2.6581555 2.6581555 2.6581555) with tilt (0 0 0) triclinic box = (-2.6581555 -2.6581555 -2.6581555) to (2.6581555 2.6581555 2.6581555) with tilt (0 0 0) triclinic box = (-2.6581555 -2.6581555 -2.6581555) to (2.6581555 2.6581555 2.6581555) 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 2.8135252e-14 -2.3705048 -11896.711 -11896.711 -11896.711 -1.0863519e-10 -1.0270763e-10 -5.0026677e-11 -54.665139 -11741.141 -11741.141 -11741.141 -1.072146e-10 -1.0136455e-10 -4.9372492e-11 Loop time of 7.31e-07 on 1 procs for 0 steps with 4 atoms 136.8% 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 | | 7.31e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6588194 -2.6581555 -2.6581555) to (2.6588194 2.6581555 2.6581555) with tilt (0 0 0) triclinic box = (-2.6588194 -2.6588194 -2.6581555) to (2.6588194 2.6588194 2.6581555) with tilt (0 0 0) triclinic box = (-2.6588194 -2.6588194 -2.6588194) to (2.6588194 2.6588194 2.6588194) with tilt (0 0 0) triclinic box = (-2.6588194 -2.6588194 -2.6588194) to (2.6588194 2.6588194 2.6588194) with tilt (0 0 0) triclinic box = (-2.6588194 -2.6588194 -2.6588194) to (2.6588194 2.6588194 2.6588194) with tilt (0 0 0) triclinic box = (-2.6588194 -2.6588194 -2.6588194) to (2.6588194 2.6588194 2.6588194) 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 2.1452889e-14 -2.370291 -12438.605 -12438.605 -12438.605 1.0260637e-12 -3.2029926e-12 -7.1944456e-12 -54.660209 -12275.949 -12275.949 -12275.949 1.0126461e-12 -3.1611079e-12 -7.1003657e-12 Loop time of 6.41e-07 on 1 procs for 0 steps with 4 atoms 156.0% 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 | | 6.41e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6594833 -2.6588194 -2.6588194) to (2.6594833 2.6588194 2.6588194) with tilt (0 0 0) triclinic box = (-2.6594833 -2.6594833 -2.6588194) to (2.6594833 2.6594833 2.6588194) with tilt (0 0 0) triclinic box = (-2.6594833 -2.6594833 -2.6594833) to (2.6594833 2.6594833 2.6594833) with tilt (0 0 0) triclinic box = (-2.6594833 -2.6594833 -2.6594833) to (2.6594833 2.6594833 2.6594833) with tilt (0 0 0) triclinic box = (-2.6594833 -2.6594833 -2.6594833) to (2.6594833 2.6594833 2.6594833) with tilt (0 0 0) triclinic box = (-2.6594833 -2.6594833 -2.6594833) to (2.6594833 2.6594833 2.6594833) 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 2.5843606e-14 -2.3700676 -12977.024 -12977.024 -12977.024 -3.1277384e-11 -3.6265813e-11 -1.211632e-11 -54.655057 -12807.327 -12807.327 -12807.327 -3.0868378e-11 -3.5791575e-11 -1.1957878e-11 Loop time of 6.21e-07 on 1 procs for 0 steps with 4 atoms 161.0% 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 | | 6.21e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6601471 -2.6594833 -2.6594833) to (2.6601471 2.6594833 2.6594833) with tilt (0 0 0) triclinic box = (-2.6601471 -2.6601471 -2.6594833) to (2.6601471 2.6601471 2.6594833) with tilt (0 0 0) triclinic box = (-2.6601471 -2.6601471 -2.6601471) to (2.6601471 2.6601471 2.6601471) with tilt (0 0 0) triclinic box = (-2.6601471 -2.6601471 -2.6601471) to (2.6601471 2.6601471 2.6601471) with tilt (0 0 0) triclinic box = (-2.6601471 -2.6601471 -2.6601471) to (2.6601471 2.6601471 2.6601471) with tilt (0 0 0) triclinic box = (-2.6601471 -2.6601471 -2.6601471) to (2.6601471 2.6601471 2.6601471) 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 2.6498362e-14 -2.3698346 -13511.984 -13511.984 -13511.984 -4.4527065e-11 -4.4686279e-11 -4.2449007e-12 -54.649685 -13335.291 -13335.291 -13335.291 -4.3944796e-11 -4.4101928e-11 -4.1893913e-12 Loop time of 6.41e-07 on 1 procs for 0 steps with 4 atoms 156.0% 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 | | 6.41e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.660811 -2.6601471 -2.6601471) to (2.660811 2.6601471 2.6601471) with tilt (0 0 0) triclinic box = (-2.660811 -2.660811 -2.6601471) to (2.660811 2.660811 2.6601471) with tilt (0 0 0) triclinic box = (-2.660811 -2.660811 -2.660811) to (2.660811 2.660811 2.660811) with tilt (0 0 0) triclinic box = (-2.660811 -2.660811 -2.660811) to (2.660811 2.660811 2.660811) with tilt (0 0 0) triclinic box = (-2.660811 -2.660811 -2.660811) to (2.660811 2.660811 2.660811) with tilt (0 0 0) triclinic box = (-2.660811 -2.660811 -2.660811) to (2.660811 2.660811 2.660811) 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 3.0927594e-14 -2.3695921 -14043.503 -14043.503 -14043.503 4.8968662e-11 4.679322e-11 -8.0100131e-12 -54.644094 -13859.86 -13859.86 -13859.86 4.8328312e-11 4.6181317e-11 -7.9052683e-12 Loop time of 6.92e-07 on 1 procs for 0 steps with 4 atoms 144.5% 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 | | 6.92e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6614749 -2.660811 -2.660811) to (2.6614749 2.660811 2.660811) with tilt (0 0 0) triclinic box = (-2.6614749 -2.6614749 -2.660811) to (2.6614749 2.6614749 2.660811) with tilt (0 0 0) triclinic box = (-2.6614749 -2.6614749 -2.6614749) to (2.6614749 2.6614749 2.6614749) with tilt (0 0 0) triclinic box = (-2.6614749 -2.6614749 -2.6614749) to (2.6614749 2.6614749 2.6614749) with tilt (0 0 0) triclinic box = (-2.6614749 -2.6614749 -2.6614749) to (2.6614749 2.6614749 2.6614749) with tilt (0 0 0) triclinic box = (-2.6614749 -2.6614749 -2.6614749) to (2.6614749 2.6614749 2.6614749) 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 2.4553352e-14 -2.3693402 -14571.6 -14571.6 -14571.6 -4.1963183e-11 -2.9395345e-11 -3.5781552e-11 -54.638284 -14381.051 -14381.051 -14381.051 -4.1414442e-11 -2.901095e-11 -3.5313646e-11 Loop time of 6.51e-07 on 1 procs for 0 steps with 4 atoms 153.6% 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 | | 6.51e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6621387 -2.6614749 -2.6614749) to (2.6621387 2.6614749 2.6614749) with tilt (0 0 0) triclinic box = (-2.6621387 -2.6621387 -2.6614749) to (2.6621387 2.6621387 2.6614749) with tilt (0 0 0) triclinic box = (-2.6621387 -2.6621387 -2.6621387) to (2.6621387 2.6621387 2.6621387) with tilt (0 0 0) triclinic box = (-2.6621387 -2.6621387 -2.6621387) to (2.6621387 2.6621387 2.6621387) with tilt (0 0 0) triclinic box = (-2.6621387 -2.6621387 -2.6621387) to (2.6621387 2.6621387 2.6621387) with tilt (0 0 0) triclinic box = (-2.6621387 -2.6621387 -2.6621387) to (2.6621387 2.6621387 2.6621387) 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 2.4476321e-14 -2.3690789 -15096.291 -15096.291 -15096.291 2.2475846e-12 4.0256338e-12 -2.7743979e-11 -54.632259 -14898.881 -14898.881 -14898.881 2.2181935e-12 3.9729917e-12 -2.7381178e-11 Loop time of 6.41e-07 on 1 procs for 0 steps with 4 atoms 156.0% 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 | | 6.41e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6628026 -2.6621387 -2.6621387) to (2.6628026 2.6621387 2.6621387) with tilt (0 0 0) triclinic box = (-2.6628026 -2.6628026 -2.6621387) to (2.6628026 2.6628026 2.6621387) with tilt (0 0 0) triclinic box = (-2.6628026 -2.6628026 -2.6628026) to (2.6628026 2.6628026 2.6628026) with tilt (0 0 0) triclinic box = (-2.6628026 -2.6628026 -2.6628026) to (2.6628026 2.6628026 2.6628026) with tilt (0 0 0) triclinic box = (-2.6628026 -2.6628026 -2.6628026) to (2.6628026 2.6628026 2.6628026) with tilt (0 0 0) triclinic box = (-2.6628026 -2.6628026 -2.6628026) to (2.6628026 2.6628026 2.6628026) 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 2.0624815e-14 -2.3688083 -15617.596 -15617.596 -15617.596 3.8196962e-12 1.2196328e-11 2.1480239e-11 -54.626017 -15413.368 -15413.368 -15413.368 3.7697471e-12 1.203684e-11 2.1199348e-11 Loop time of 6.71e-07 on 1 procs for 0 steps with 4 atoms 298.1% 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 | | 6.71e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6634665 -2.6628026 -2.6628026) to (2.6634665 2.6628026 2.6628026) with tilt (0 0 0) triclinic box = (-2.6634665 -2.6634665 -2.6628026) to (2.6634665 2.6634665 2.6628026) with tilt (0 0 0) triclinic box = (-2.6634665 -2.6634665 -2.6634665) to (2.6634665 2.6634665 2.6634665) with tilt (0 0 0) triclinic box = (-2.6634665 -2.6634665 -2.6634665) to (2.6634665 2.6634665 2.6634665) with tilt (0 0 0) triclinic box = (-2.6634665 -2.6634665 -2.6634665) to (2.6634665 2.6634665 2.6634665) with tilt (0 0 0) triclinic box = (-2.6634665 -2.6634665 -2.6634665) to (2.6634665 2.6634665 2.6634665) 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 1.7909503e-14 -2.3685283 -16135.53 -16135.53 -16135.53 1.5224018e-11 7.5509778e-12 5.2961991e-11 -54.619561 -15924.53 -15924.53 -15924.53 1.5024937e-11 7.4522357e-12 5.2269421e-11 Loop time of 7.02e-07 on 1 procs for 0 steps with 4 atoms 142.5% 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 | | 7.02e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6641304 -2.6634665 -2.6634665) to (2.6641304 2.6634665 2.6634665) with tilt (0 0 0) triclinic box = (-2.6641304 -2.6641304 -2.6634665) to (2.6641304 2.6641304 2.6634665) with tilt (0 0 0) triclinic box = (-2.6641304 -2.6641304 -2.6641304) to (2.6641304 2.6641304 2.6641304) with tilt (0 0 0) triclinic box = (-2.6641304 -2.6641304 -2.6641304) to (2.6641304 2.6641304 2.6641304) with tilt (0 0 0) triclinic box = (-2.6641304 -2.6641304 -2.6641304) to (2.6641304 2.6641304 2.6641304) with tilt (0 0 0) triclinic box = (-2.6641304 -2.6641304 -2.6641304) to (2.6641304 2.6641304 2.6641304) 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 1.6561476e-14 -2.3682391 -16650.112 -16650.112 -16650.112 2.3142747e-11 2.5098038e-11 -9.3951137e-12 -54.612892 -16432.383 -16432.383 -16432.383 2.2840116e-11 2.4769838e-11 -9.2722563e-12 Loop time of 6.12e-07 on 1 procs for 0 steps with 4 atoms 163.4% 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 | | 6.12e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6647942 -2.6641304 -2.6641304) to (2.6647942 2.6641304 2.6641304) with tilt (0 0 0) triclinic box = (-2.6647942 -2.6647942 -2.6641304) to (2.6647942 2.6647942 2.6641304) with tilt (0 0 0) triclinic box = (-2.6647942 -2.6647942 -2.6647942) to (2.6647942 2.6647942 2.6647942) with tilt (0 0 0) triclinic box = (-2.6647942 -2.6647942 -2.6647942) to (2.6647942 2.6647942 2.6647942) with tilt (0 0 0) triclinic box = (-2.6647942 -2.6647942 -2.6647942) to (2.6647942 2.6647942 2.6647942) with tilt (0 0 0) triclinic box = (-2.6647942 -2.6647942 -2.6647942) to (2.6647942 2.6647942 2.6647942) 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 2.2589083e-14 -2.3679408 -17161.36 -17161.36 -17161.36 -8.3047936e-11 -8.6237099e-11 -1.0942161e-11 -54.606011 -16936.945 -16936.945 -16936.945 -8.196194e-11 -8.51094e-11 -1.0799073e-11 Loop time of 6.41e-07 on 1 procs for 0 steps with 4 atoms 156.0% 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 | | 6.41e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6654581 -2.6647942 -2.6647942) to (2.6654581 2.6647942 2.6647942) with tilt (0 0 0) triclinic box = (-2.6654581 -2.6654581 -2.6647942) to (2.6654581 2.6654581 2.6647942) with tilt (0 0 0) triclinic box = (-2.6654581 -2.6654581 -2.6654581) to (2.6654581 2.6654581 2.6654581) with tilt (0 0 0) triclinic box = (-2.6654581 -2.6654581 -2.6654581) to (2.6654581 2.6654581 2.6654581) with tilt (0 0 0) triclinic box = (-2.6654581 -2.6654581 -2.6654581) to (2.6654581 2.6654581 2.6654581) with tilt (0 0 0) triclinic box = (-2.6654581 -2.6654581 -2.6654581) to (2.6654581 2.6654581 2.6654581) 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 1.9748598e-14 -2.3676332 -17669.29 -17669.29 -17669.29 3.0102219e-12 5.0820739e-12 -1.5535426e-11 -54.598919 -17438.233 -17438.233 -17438.233 2.970858e-12 5.015617e-12 -1.5332273e-11 Loop time of 6.31e-07 on 1 procs for 0 steps with 4 atoms 158.5% 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 | | 6.31e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.666122 -2.6654581 -2.6654581) to (2.666122 2.6654581 2.6654581) with tilt (0 0 0) triclinic box = (-2.666122 -2.666122 -2.6654581) to (2.666122 2.666122 2.6654581) with tilt (0 0 0) triclinic box = (-2.666122 -2.666122 -2.666122) to (2.666122 2.666122 2.666122) with tilt (0 0 0) triclinic box = (-2.666122 -2.666122 -2.666122) to (2.666122 2.666122 2.666122) with tilt (0 0 0) triclinic box = (-2.666122 -2.666122 -2.666122) to (2.666122 2.666122 2.666122) with tilt (0 0 0) triclinic box = (-2.666122 -2.666122 -2.666122) to (2.666122 2.666122 2.666122) 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 2.362899e-14 -2.3673166 -18173.919 -18173.919 -18173.919 9.3484854e-11 8.7862788e-11 2.7804243e-11 -54.591617 -17936.264 -17936.264 -17936.264 9.2262378e-11 8.671383e-11 2.7440654e-11 Loop time of 6.91e-07 on 1 procs for 0 steps with 4 atoms 289.4% 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 | | 6.91e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6667859 -2.666122 -2.666122) to (2.6667859 2.666122 2.666122) with tilt (0 0 0) triclinic box = (-2.6667859 -2.6667859 -2.666122) to (2.6667859 2.6667859 2.666122) with tilt (0 0 0) triclinic box = (-2.6667859 -2.6667859 -2.6667859) to (2.6667859 2.6667859 2.6667859) with tilt (0 0 0) triclinic box = (-2.6667859 -2.6667859 -2.6667859) to (2.6667859 2.6667859 2.6667859) with tilt (0 0 0) triclinic box = (-2.6667859 -2.6667859 -2.6667859) to (2.6667859 2.6667859 2.6667859) with tilt (0 0 0) triclinic box = (-2.6667859 -2.6667859 -2.6667859) to (2.6667859 2.6667859 2.6667859) 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 2.3128294e-14 -2.3669909 -18675.265 -18675.265 -18675.265 -6.0611219e-11 -5.5253914e-11 -3.5701649e-11 -54.584107 -18431.054 -18431.054 -18431.054 -5.9818622e-11 -5.4531373e-11 -3.5234788e-11 Loop time of 7.01e-07 on 1 procs for 0 steps with 4 atoms 142.7% 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 | | 7.01e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6674497 -2.6667859 -2.6667859) to (2.6674497 2.6667859 2.6667859) with tilt (0 0 0) triclinic box = (-2.6674497 -2.6674497 -2.6667859) to (2.6674497 2.6674497 2.6667859) with tilt (0 0 0) triclinic box = (-2.6674497 -2.6674497 -2.6674497) to (2.6674497 2.6674497 2.6674497) with tilt (0 0 0) triclinic box = (-2.6674497 -2.6674497 -2.6674497) to (2.6674497 2.6674497 2.6674497) with tilt (0 0 0) triclinic box = (-2.6674497 -2.6674497 -2.6674497) to (2.6674497 2.6674497 2.6674497) with tilt (0 0 0) triclinic box = (-2.6674497 -2.6674497 -2.6674497) to (2.6674497 2.6674497 2.6674497) 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 2.6801668e-14 -2.3666562 -19173.345 -19173.345 -19173.345 3.1681807e-11 3.2305222e-11 9.8363428e-12 -54.576389 -18922.62 -18922.62 -18922.62 3.1267513e-11 3.1882775e-11 9.7077156e-12 Loop time of 6.31e-07 on 1 procs for 0 steps with 4 atoms 158.5% 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 | | 6.31e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6681136 -2.6674497 -2.6674497) to (2.6681136 2.6674497 2.6674497) with tilt (0 0 0) triclinic box = (-2.6681136 -2.6681136 -2.6674497) to (2.6681136 2.6681136 2.6674497) with tilt (0 0 0) triclinic box = (-2.6681136 -2.6681136 -2.6681136) to (2.6681136 2.6681136 2.6681136) with tilt (0 0 0) triclinic box = (-2.6681136 -2.6681136 -2.6681136) to (2.6681136 2.6681136 2.6681136) with tilt (0 0 0) triclinic box = (-2.6681136 -2.6681136 -2.6681136) to (2.6681136 2.6681136 2.6681136) with tilt (0 0 0) triclinic box = (-2.6681136 -2.6681136 -2.6681136) to (2.6681136 2.6681136 2.6681136) 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 3.0503929e-14 -2.3663126 -19668.176 -19668.176 -19668.176 4.3066685e-11 4.8693935e-11 -1.4816475e-11 -54.568464 -19410.98 -19410.98 -19410.98 4.2503514e-11 4.8057178e-11 -1.4622724e-11 Loop time of 6.11e-07 on 1 procs for 0 steps with 4 atoms 327.3% 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 | | 6.11e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6687775 -2.6681136 -2.6681136) to (2.6687775 2.6681136 2.6681136) with tilt (0 0 0) triclinic box = (-2.6687775 -2.6687775 -2.6681136) to (2.6687775 2.6687775 2.6681136) with tilt (0 0 0) triclinic box = (-2.6687775 -2.6687775 -2.6687775) to (2.6687775 2.6687775 2.6687775) with tilt (0 0 0) triclinic box = (-2.6687775 -2.6687775 -2.6687775) to (2.6687775 2.6687775 2.6687775) with tilt (0 0 0) triclinic box = (-2.6687775 -2.6687775 -2.6687775) to (2.6687775 2.6687775 2.6687775) with tilt (0 0 0) triclinic box = (-2.6687775 -2.6687775 -2.6687775) to (2.6687775 2.6687775 2.6687775) 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 3.3758451e-14 -2.36596 -20159.774 -20159.774 -20159.774 -7.3771793e-11 -7.4387038e-11 2.3625267e-11 -54.560335 -19896.15 -19896.15 -19896.15 -7.2807099e-11 -7.3414298e-11 2.3316326e-11 Loop time of 6.31e-07 on 1 procs for 0 steps with 4 atoms 158.5% 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 | | 6.31e-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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 296.29818513598780783 found at scale 0.99599999999999999645 at step number -16 Changing box ... triclinic box = (-2.644878 -2.6687775 -2.6687775) to (2.644878 2.6687775 2.6687775) with tilt (0 0 0) triclinic box = (-2.644878 -2.644878 -2.6687775) to (2.644878 2.644878 2.6687775) with tilt (0 0 0) triclinic box = (-2.644878 -2.644878 -2.644878) to (2.644878 2.644878 2.644878) with tilt (0 0 0) triclinic box = (-2.644878 -2.644878 -2.644878) to (2.644878 2.644878 2.644878) with tilt (0 0 0) triclinic box = (-2.644878 -2.644878 -2.644878) to (2.644878 2.644878 2.644878) with tilt (0 0 0) triclinic box = (-2.644878 -2.644878 -2.644878) to (2.644878 2.644878 2.644878) 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 -2.372683 -300.22414 -300.22414 -300.22414 -4.9367347e-11 -6.2144178e-11 -2.9990891e-11 -54.715369 -296.29819 -296.29819 -296.29819 -4.8721783e-11 -6.1331535e-11 -2.9598708e-11 3 0 -2.3726842 -4.3837975e-05 -4.3837974e-05 -4.383796e-05 -5.0170316e-11 -5.1173935e-11 -3.0679574e-11 -54.715399 -4.3264718e-05 -4.3264716e-05 -4.3264703e-05 -4.9514252e-11 -5.0504747e-11 -3.0278385e-11 Loop time of 0.000208682 on 1 procs for 3 steps with 4 atoms 19.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -54.7153692610019 -54.7153985098894 -54.7153985098897 Force two-norm initial, final = 1.1078282 1.6172285e-07 Force max component initial, final = 0.63960493 9.337074e-08 Final line search alpha, max atom move = 1 9.337074e-08 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0855e-05 | 7.0855e-05 | 7.0855e-05 | 0.0 | 33.95 Bond | 1.132e-06 | 1.132e-06 | 1.132e-06 | 0.0 | 0.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.9223e-05 | 2.9223e-05 | 2.9223e-05 | 0.0 | 14.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.32e-07 | 9.32e-07 | 9.32e-07 | 0.0 | 0.45 Other | | 0.0001065 | | | 51.05 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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 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 : 3 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 3 4.8297887e-14 -2.3726842 -4.3838076e-05 -4.3838014e-05 -4.3838013e-05 -2.3375757e-12 1.9039655e-13 -3.0497113e-11 -54.715399 -4.3264817e-05 -4.3264756e-05 -4.3264755e-05 -2.3070079e-12 1.8790679e-13 -3.009831e-11 4 4.4677471e-14 -2.3726842 -4.3837885e-05 -4.3837917e-05 -4.3837913e-05 -2.0119214e-12 -3.1556449e-12 -3.3149319e-11 -54.715399 -4.3264629e-05 -4.3264661e-05 -4.3264657e-05 -1.985612e-12 -3.1143794e-12 -3.2715834e-11 Loop time of 7.2837e-05 on 1 procs for 1 steps with 4 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -54.7153985098897 -54.7153985098897 -54.7153985098897 Force two-norm initial, final = 2.2485718e-12 2.0810283e-12 Force max component initial, final = 1.1137757e-12 1.030287e-12 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 | 2.9705e-05 | 2.9705e-05 | 2.9705e-05 | 0.0 | 40.78 Bond | 7.92e-07 | 7.92e-07 | 7.92e-07 | 0.0 | 1.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3677e-05 | 1.3677e-05 | 1.3677e-05 | 0.0 | 18.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.866e-05 | | | 39.35 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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (5.28911121256492, 0.0, 0.0) Angstrom Relaxed b = (-1.30214969446451e-16, 5.28911121256492, 0.0) Angstrom Relaxed c = (-1.56402657519316e-16, 2.31395963512117e-17, 5.28911121256492) Angstrom Energy per atom = -2.37268422594522 eV/atom ====================================== 5.28911121256492 5.28911121256492 5.28911121256492 -1.30214969446451e-16 -1.56402657519316e-16 2.31395963512117e-17 -2.37268422594522 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