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 = (-2.542 -2.542 -2.542) to (2.542 2.542 2.542) 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 = 0.005 seconds Changing box ... triclinic box = (-2.542 -2.542 -2.542) to (2.542 2.542 2.542) 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 = (-2.52929 -2.542 -2.542) to (2.52929 2.542 2.542) with tilt (0 0 0) triclinic box = (-2.52929 -2.52929 -2.542) to (2.52929 2.52929 2.542) with tilt (0 0 0) triclinic box = (-2.52929 -2.52929 -2.52929) to (2.52929 2.52929 2.52929) with tilt (0 0 0) triclinic box = (-2.52929 -2.52929 -2.52929) to (2.52929 2.52929 2.52929) with tilt (0 0 0) triclinic box = (-2.52929 -2.52929 -2.52929) to (2.52929 2.52929 2.52929) with tilt (0 0 0) triclinic box = (-2.52929 -2.52929 -2.52929) to (2.52929 2.52929 2.52929) 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 1.396171e-14 -3.0944614 6836.0234 6836.0234 6836.0234 -1.5493476e-10 -1.5531837e-10 8.1785712e-12 -71.359976 6746.6305 6746.6305 6746.6305 -1.5290872e-10 -1.5328731e-10 8.0716222e-12 Loop time of 1.923e-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 | | 1.923e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5299255 -2.52929 -2.52929) to (2.5299255 2.52929 2.52929) with tilt (0 0 0) triclinic box = (-2.5299255 -2.5299255 -2.52929) to (2.5299255 2.5299255 2.52929) with tilt (0 0 0) triclinic box = (-2.5299255 -2.5299255 -2.5299255) to (2.5299255 2.5299255 2.5299255) with tilt (0 0 0) triclinic box = (-2.5299255 -2.5299255 -2.5299255) to (2.5299255 2.5299255 2.5299255) with tilt (0 0 0) triclinic box = (-2.5299255 -2.5299255 -2.5299255) to (2.5299255 2.5299255 2.5299255) with tilt (0 0 0) triclinic box = (-2.5299255 -2.5299255 -2.5299255) to (2.5299255 2.5299255 2.5299255) 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 2.3109037e-16 -3.0945582 5879.0924 5879.0924 5879.0924 1.0364372e-12 -3.8201177e-12 6.6391524e-12 -71.362209 5802.2131 5802.2131 5802.2131 1.022884e-12 -3.770163e-12 6.5523339e-12 Loop time of 8.01e-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 | | 8.01e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.530561 -2.5299255 -2.5299255) to (2.530561 2.5299255 2.5299255) with tilt (0 0 0) triclinic box = (-2.530561 -2.530561 -2.5299255) to (2.530561 2.530561 2.5299255) with tilt (0 0 0) triclinic box = (-2.530561 -2.530561 -2.530561) to (2.530561 2.530561 2.530561) with tilt (0 0 0) triclinic box = (-2.530561 -2.530561 -2.530561) to (2.530561 2.530561 2.530561) with tilt (0 0 0) triclinic box = (-2.530561 -2.530561 -2.530561) to (2.530561 2.530561 2.530561) with tilt (0 0 0) triclinic box = (-2.530561 -2.530561 -2.530561) to (2.530561 2.530561 2.530561) 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 7.7800424e-15 -3.0946405 4928.1021 4928.1021 4928.1021 -6.7020179e-11 -6.8790278e-11 9.0438661e-12 -71.364107 4863.6586 4863.6586 4863.6586 -6.6143774e-11 -6.7890726e-11 8.9256018e-12 Loop time of 6.82e-07 on 1 procs for 0 steps with 4 atoms 146.6% 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 | | 6.82e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5311965 -2.530561 -2.530561) to (2.5311965 2.530561 2.530561) with tilt (0 0 0) triclinic box = (-2.5311965 -2.5311965 -2.530561) to (2.5311965 2.5311965 2.530561) with tilt (0 0 0) triclinic box = (-2.5311965 -2.5311965 -2.5311965) to (2.5311965 2.5311965 2.5311965) with tilt (0 0 0) triclinic box = (-2.5311965 -2.5311965 -2.5311965) to (2.5311965 2.5311965 2.5311965) with tilt (0 0 0) triclinic box = (-2.5311965 -2.5311965 -2.5311965) to (2.5311965 2.5311965 2.5311965) with tilt (0 0 0) triclinic box = (-2.5311965 -2.5311965 -2.5311965) to (2.5311965 2.5311965 2.5311965) 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 8.1266779e-15 -3.0947085 3983.0218 3983.0218 3983.0218 -4.7307056e-11 -3.282064e-11 -1.3072518e-11 -71.365673 3930.9369 3930.9369 3930.9369 -4.6688434e-11 -3.2391453e-11 -1.2901572e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.531832 -2.5311965 -2.5311965) to (2.531832 2.5311965 2.5311965) with tilt (0 0 0) triclinic box = (-2.531832 -2.531832 -2.5311965) to (2.531832 2.531832 2.5311965) with tilt (0 0 0) triclinic box = (-2.531832 -2.531832 -2.531832) to (2.531832 2.531832 2.531832) with tilt (0 0 0) triclinic box = (-2.531832 -2.531832 -2.531832) to (2.531832 2.531832 2.531832) with tilt (0 0 0) triclinic box = (-2.531832 -2.531832 -2.531832) to (2.531832 2.531832 2.531832) with tilt (0 0 0) triclinic box = (-2.531832 -2.531832 -2.531832) to (2.531832 2.531832 2.531832) 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 1.3692104e-14 -3.094762 3043.8211 3043.8211 3043.8211 -1.5175429e-10 -1.5051226e-10 1.7414426e-12 -71.366909 3004.0178 3004.0178 3004.0178 -1.4976984e-10 -1.4854405e-10 1.7186703e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5324675 -2.531832 -2.531832) to (2.5324675 2.531832 2.531832) with tilt (0 0 0) triclinic box = (-2.5324675 -2.5324675 -2.531832) to (2.5324675 2.5324675 2.531832) with tilt (0 0 0) triclinic box = (-2.5324675 -2.5324675 -2.5324675) to (2.5324675 2.5324675 2.5324675) with tilt (0 0 0) triclinic box = (-2.5324675 -2.5324675 -2.5324675) to (2.5324675 2.5324675 2.5324675) with tilt (0 0 0) triclinic box = (-2.5324675 -2.5324675 -2.5324675) to (2.5324675 2.5324675 2.5324675) with tilt (0 0 0) triclinic box = (-2.5324675 -2.5324675 -2.5324675) to (2.5324675 2.5324675 2.5324675) 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 2.9656597e-15 -3.0948014 2110.4697 2110.4697 2110.4697 -8.334824e-11 -6.3550064e-11 -1.7327114e-11 -71.367815 2082.8716 2082.8716 2082.8716 -8.2258317e-11 -6.2719037e-11 -1.7100532e-11 Loop time of 6.71e-07 on 1 procs for 0 steps with 4 atoms 149.0% 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 | | 6.71e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.533103 -2.5324675 -2.5324675) to (2.533103 2.5324675 2.5324675) with tilt (0 0 0) triclinic box = (-2.533103 -2.533103 -2.5324675) to (2.533103 2.533103 2.5324675) with tilt (0 0 0) triclinic box = (-2.533103 -2.533103 -2.533103) to (2.533103 2.533103 2.533103) with tilt (0 0 0) triclinic box = (-2.533103 -2.533103 -2.533103) to (2.533103 2.533103 2.533103) with tilt (0 0 0) triclinic box = (-2.533103 -2.533103 -2.533103) to (2.533103 2.533103 2.533103) with tilt (0 0 0) triclinic box = (-2.533103 -2.533103 -2.533103) to (2.533103 2.533103 2.533103) 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 1.0360551e-14 -3.0948265 1182.9375 1182.9375 1182.9375 -1.5298858e-10 -1.7186167e-10 8.4308798e-12 -71.368395 1167.4685 1167.4685 1167.4685 -1.5098799e-10 -1.6961428e-10 8.3206314e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5337385 -2.533103 -2.533103) to (2.5337385 2.533103 2.533103) with tilt (0 0 0) triclinic box = (-2.5337385 -2.5337385 -2.533103) to (2.5337385 2.5337385 2.533103) with tilt (0 0 0) triclinic box = (-2.5337385 -2.5337385 -2.5337385) to (2.5337385 2.5337385 2.5337385) with tilt (0 0 0) triclinic box = (-2.5337385 -2.5337385 -2.5337385) to (2.5337385 2.5337385 2.5337385) with tilt (0 0 0) triclinic box = (-2.5337385 -2.5337385 -2.5337385) to (2.5337385 2.5337385 2.5337385) with tilt (0 0 0) triclinic box = (-2.5337385 -2.5337385 -2.5337385) to (2.5337385 2.5337385 2.5337385) 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 8.2037081e-15 -3.0948375 261.19448 261.19448 261.19448 -4.6570207e-11 -3.4598398e-11 -1.2903546e-11 -71.368649 257.77891 257.77891 257.77891 -4.596122e-11 -3.4145964e-11 -1.273481e-11 Loop time of 7.41e-07 on 1 procs for 0 steps with 4 atoms 135.0% 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 | | 7.41e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.534374 -2.5337385 -2.5337385) to (2.534374 2.5337385 2.5337385) with tilt (0 0 0) triclinic box = (-2.534374 -2.534374 -2.5337385) to (2.534374 2.534374 2.5337385) with tilt (0 0 0) triclinic box = (-2.534374 -2.534374 -2.534374) to (2.534374 2.534374 2.534374) with tilt (0 0 0) triclinic box = (-2.534374 -2.534374 -2.534374) to (2.534374 2.534374 2.534374) with tilt (0 0 0) triclinic box = (-2.534374 -2.534374 -2.534374) to (2.534374 2.534374 2.534374) with tilt (0 0 0) triclinic box = (-2.534374 -2.534374 -2.534374) to (2.534374 2.534374 2.534374) 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 1.8294654e-14 -3.0948345 -654.78913 -654.78913 -654.78913 -2.1178774e-11 -2.0593868e-11 -2.061608e-11 -71.368579 -646.22663 -646.22663 -646.22663 -2.0901825e-11 -2.0324568e-11 -2.0346489e-11 Loop time of 9.22e-07 on 1 procs for 0 steps with 4 atoms 216.9% 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 | | 9.22e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5350095 -2.534374 -2.534374) to (2.5350095 2.534374 2.534374) with tilt (0 0 0) triclinic box = (-2.5350095 -2.5350095 -2.534374) to (2.5350095 2.5350095 2.534374) with tilt (0 0 0) triclinic box = (-2.5350095 -2.5350095 -2.5350095) to (2.5350095 2.5350095 2.5350095) with tilt (0 0 0) triclinic box = (-2.5350095 -2.5350095 -2.5350095) to (2.5350095 2.5350095 2.5350095) with tilt (0 0 0) triclinic box = (-2.5350095 -2.5350095 -2.5350095) to (2.5350095 2.5350095 2.5350095) with tilt (0 0 0) triclinic box = (-2.5350095 -2.5350095 -2.5350095) to (2.5350095 2.5350095 2.5350095) 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 1.1246398e-14 -3.0948175 -1565.043 -1565.043 -1565.043 7.2577368e-12 2.3489617e-11 -2.8039574e-12 -71.368188 -1544.5774 -1544.5774 -1544.5774 7.1628293e-12 2.318245e-11 -2.7672908e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.535645 -2.5350095 -2.5350095) to (2.535645 2.5350095 2.5350095) with tilt (0 0 0) triclinic box = (-2.535645 -2.535645 -2.5350095) to (2.535645 2.535645 2.5350095) with tilt (0 0 0) triclinic box = (-2.535645 -2.535645 -2.535645) to (2.535645 2.535645 2.535645) with tilt (0 0 0) triclinic box = (-2.535645 -2.535645 -2.535645) to (2.535645 2.535645 2.535645) with tilt (0 0 0) triclinic box = (-2.535645 -2.535645 -2.535645) to (2.535645 2.535645 2.535645) with tilt (0 0 0) triclinic box = (-2.535645 -2.535645 -2.535645) to (2.535645 2.535645 2.535645) 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 1.2055214e-14 -3.0947866 -2469.5968 -2469.5968 -2469.5968 1.228563e-10 1.2716997e-10 3.379223e-11 -71.367476 -2437.3025 -2437.3025 -2437.3025 1.2124975e-10 1.25507e-10 3.3350338e-11 Loop time of 6.72e-07 on 1 procs for 0 steps with 4 atoms 148.8% 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 | | 6.72e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5362805 -2.535645 -2.535645) to (2.5362805 2.535645 2.535645) with tilt (0 0 0) triclinic box = (-2.5362805 -2.5362805 -2.535645) to (2.5362805 2.5362805 2.535645) with tilt (0 0 0) triclinic box = (-2.5362805 -2.5362805 -2.5362805) to (2.5362805 2.5362805 2.5362805) with tilt (0 0 0) triclinic box = (-2.5362805 -2.5362805 -2.5362805) to (2.5362805 2.5362805 2.5362805) with tilt (0 0 0) triclinic box = (-2.5362805 -2.5362805 -2.5362805) to (2.5362805 2.5362805 2.5362805) with tilt (0 0 0) triclinic box = (-2.5362805 -2.5362805 -2.5362805) to (2.5362805 2.5362805 2.5362805) 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 9.9368858e-15 -3.094742 -3368.4797 -3368.4797 -3368.4797 -3.6799275e-11 -3.9043133e-11 -4.7979784e-11 -71.366446 -3324.431 -3324.431 -3324.431 -3.6318061e-11 -3.8532577e-11 -4.7352365e-11 Loop time of 7.11e-07 on 1 procs for 0 steps with 4 atoms 140.6% 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 | | 7.11e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.536916 -2.5362805 -2.5362805) to (2.536916 2.5362805 2.5362805) with tilt (0 0 0) triclinic box = (-2.536916 -2.536916 -2.5362805) to (2.536916 2.536916 2.5362805) with tilt (0 0 0) triclinic box = (-2.536916 -2.536916 -2.536916) to (2.536916 2.536916 2.536916) with tilt (0 0 0) triclinic box = (-2.536916 -2.536916 -2.536916) to (2.536916 2.536916 2.536916) with tilt (0 0 0) triclinic box = (-2.536916 -2.536916 -2.536916) to (2.536916 2.536916 2.536916) with tilt (0 0 0) triclinic box = (-2.536916 -2.536916 -2.536916) to (2.536916 2.536916 2.536916) 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 8.781434e-15 -3.0946835 -4261.7211 -4261.7211 -4261.7211 9.5082873e-11 9.5774902e-11 -2.8648135e-11 -71.365098 -4205.9917 -4205.9917 -4205.9917 9.38395e-11 9.4522479e-11 -2.8273511e-11 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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5375515 -2.536916 -2.536916) to (2.5375515 2.536916 2.536916) with tilt (0 0 0) triclinic box = (-2.5375515 -2.5375515 -2.536916) to (2.5375515 2.5375515 2.536916) with tilt (0 0 0) triclinic box = (-2.5375515 -2.5375515 -2.5375515) to (2.5375515 2.5375515 2.5375515) with tilt (0 0 0) triclinic box = (-2.5375515 -2.5375515 -2.5375515) to (2.5375515 2.5375515 2.5375515) with tilt (0 0 0) triclinic box = (-2.5375515 -2.5375515 -2.5375515) to (2.5375515 2.5375515 2.5375515) with tilt (0 0 0) triclinic box = (-2.5375515 -2.5375515 -2.5375515) to (2.5375515 2.5375515 2.5375515) 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 1.2016699e-14 -3.0946114 -5149.3501 -5149.3501 -5149.3501 8.077375e-11 7.5896309e-11 4.7147986e-11 -71.363436 -5082.0134 -5082.0134 -5082.0134 7.9717494e-11 7.4903833e-11 4.6531445e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.538187 -2.5375515 -2.5375515) to (2.538187 2.5375515 2.5375515) with tilt (0 0 0) triclinic box = (-2.538187 -2.538187 -2.5375515) to (2.538187 2.538187 2.5375515) with tilt (0 0 0) triclinic box = (-2.538187 -2.538187 -2.538187) to (2.538187 2.538187 2.538187) with tilt (0 0 0) triclinic box = (-2.538187 -2.538187 -2.538187) to (2.538187 2.538187 2.538187) with tilt (0 0 0) triclinic box = (-2.538187 -2.538187 -2.538187) to (2.538187 2.538187 2.538187) with tilt (0 0 0) triclinic box = (-2.538187 -2.538187 -2.538187) to (2.538187 2.538187 2.538187) 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 1.3287696e-14 -3.0945257 -6031.3955 -6031.3955 -6031.3955 3.8363734e-12 -3.5710334e-12 -6.8708304e-11 -71.361459 -5952.5245 -5952.5245 -5952.5245 3.7862061e-12 -3.524336e-12 -6.7809824e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5388225 -2.538187 -2.538187) to (2.5388225 2.538187 2.538187) with tilt (0 0 0) triclinic box = (-2.5388225 -2.5388225 -2.538187) to (2.5388225 2.5388225 2.538187) with tilt (0 0 0) triclinic box = (-2.5388225 -2.5388225 -2.5388225) to (2.5388225 2.5388225 2.5388225) with tilt (0 0 0) triclinic box = (-2.5388225 -2.5388225 -2.5388225) to (2.5388225 2.5388225 2.5388225) with tilt (0 0 0) triclinic box = (-2.5388225 -2.5388225 -2.5388225) to (2.5388225 2.5388225 2.5388225) with tilt (0 0 0) triclinic box = (-2.5388225 -2.5388225 -2.5388225) to (2.5388225 2.5388225 2.5388225) 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 1.8102079e-14 -3.0944265 -6907.8862 -6907.8862 -6907.8862 -8.3832346e-11 -7.0236519e-11 -1.0660867e-11 -71.359171 -6817.5536 -6817.5536 -6817.5536 -8.2736093e-11 -6.9318054e-11 -1.0521458e-11 Loop time of 6.72e-07 on 1 procs for 0 steps with 4 atoms 297.6% 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 | | 6.72e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.539458 -2.5388225 -2.5388225) to (2.539458 2.5388225 2.5388225) with tilt (0 0 0) triclinic box = (-2.539458 -2.539458 -2.5388225) to (2.539458 2.539458 2.5388225) with tilt (0 0 0) triclinic box = (-2.539458 -2.539458 -2.539458) to (2.539458 2.539458 2.539458) with tilt (0 0 0) triclinic box = (-2.539458 -2.539458 -2.539458) to (2.539458 2.539458 2.539458) with tilt (0 0 0) triclinic box = (-2.539458 -2.539458 -2.539458) to (2.539458 2.539458 2.539458) with tilt (0 0 0) triclinic box = (-2.539458 -2.539458 -2.539458) to (2.539458 2.539458 2.539458) 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 1.4674238e-14 -3.0943138 -7778.8509 -7778.8509 -7778.8509 -1.4276864e-10 -1.4458091e-10 -6.2106758e-11 -71.356573 -7677.1289 -7677.1289 -7677.1289 -1.4090169e-10 -1.4269027e-10 -6.1294605e-11 Loop time of 8.72e-07 on 1 procs for 0 steps with 4 atoms 229.4% 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 | | 8.72e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5400935 -2.539458 -2.539458) to (2.5400935 2.539458 2.539458) with tilt (0 0 0) triclinic box = (-2.5400935 -2.5400935 -2.539458) to (2.5400935 2.5400935 2.539458) with tilt (0 0 0) triclinic box = (-2.5400935 -2.5400935 -2.5400935) to (2.5400935 2.5400935 2.5400935) with tilt (0 0 0) triclinic box = (-2.5400935 -2.5400935 -2.5400935) to (2.5400935 2.5400935 2.5400935) with tilt (0 0 0) triclinic box = (-2.5400935 -2.5400935 -2.5400935) to (2.5400935 2.5400935 2.5400935) with tilt (0 0 0) triclinic box = (-2.5400935 -2.5400935 -2.5400935) to (2.5400935 2.5400935 2.5400935) 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 6.1997213e-15 -3.0941878 -8644.318 -8644.318 -8644.318 1.981895e-12 7.7915315e-12 -1.4832958e-11 -71.353665 -8531.2786 -8531.2786 -8531.2786 1.9559783e-12 7.6896437e-12 -1.4638991e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.540729 -2.5400935 -2.5400935) to (2.540729 2.5400935 2.5400935) with tilt (0 0 0) triclinic box = (-2.540729 -2.540729 -2.5400935) to (2.540729 2.540729 2.5400935) with tilt (0 0 0) triclinic box = (-2.540729 -2.540729 -2.540729) to (2.540729 2.540729 2.540729) with tilt (0 0 0) triclinic box = (-2.540729 -2.540729 -2.540729) to (2.540729 2.540729 2.540729) with tilt (0 0 0) triclinic box = (-2.540729 -2.540729 -2.540729) to (2.540729 2.540729 2.540729) with tilt (0 0 0) triclinic box = (-2.540729 -2.540729 -2.540729) to (2.540729 2.540729 2.540729) 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 6.8460521e-15 -3.0940484 -9504.316 -9504.316 -9504.316 -2.8003119e-11 -2.7977399e-11 -2.8857377e-11 -71.350451 -9380.0306 -9380.0306 -9380.0306 -2.763693e-11 -2.7611546e-11 -2.8480016e-11 Loop time of 6.82e-07 on 1 procs for 0 steps with 4 atoms 146.6% 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 | | 6.82e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5413645 -2.540729 -2.540729) to (2.5413645 2.540729 2.540729) with tilt (0 0 0) triclinic box = (-2.5413645 -2.5413645 -2.540729) to (2.5413645 2.5413645 2.540729) with tilt (0 0 0) triclinic box = (-2.5413645 -2.5413645 -2.5413645) to (2.5413645 2.5413645 2.5413645) with tilt (0 0 0) triclinic box = (-2.5413645 -2.5413645 -2.5413645) to (2.5413645 2.5413645 2.5413645) with tilt (0 0 0) triclinic box = (-2.5413645 -2.5413645 -2.5413645) to (2.5413645 2.5413645 2.5413645) with tilt (0 0 0) triclinic box = (-2.5413645 -2.5413645 -2.5413645) to (2.5413645 2.5413645 2.5413645) 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 1.0399067e-14 -3.0938958 -10358.873 -10358.873 -10358.873 -1.3865678e-10 -1.4553895e-10 -2.0824584e-11 -71.346932 -10223.413 -10223.413 -10223.413 -1.368436e-10 -1.4363577e-10 -2.0552266e-11 Loop time of 6.82e-07 on 1 procs for 0 steps with 4 atoms 146.6% 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 | | 6.82e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.542 -2.5413645 -2.5413645) to (2.542 2.5413645 2.5413645) with tilt (0 0 0) triclinic box = (-2.542 -2.542 -2.5413645) to (2.542 2.542 2.5413645) with tilt (0 0 0) triclinic box = (-2.542 -2.542 -2.542) to (2.542 2.542 2.542) with tilt (0 0 0) triclinic box = (-2.542 -2.542 -2.542) to (2.542 2.542 2.542) with tilt (0 0 0) triclinic box = (-2.542 -2.542 -2.542) to (2.542 2.542 2.542) with tilt (0 0 0) triclinic box = (-2.542 -2.542 -2.542) to (2.542 2.542 2.542) 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 1.3095121e-14 -3.09373 -11208.017 -11208.017 -11208.017 -1.3169597e-10 -1.1735679e-10 -6.1513397e-11 -71.343108 -11061.453 -11061.453 -11061.453 -1.2997382e-10 -1.1582215e-10 -6.0709002e-11 Loop time of 6.52e-07 on 1 procs for 0 steps with 4 atoms 153.4% 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 | | 6.52e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5426355 -2.542 -2.542) to (2.5426355 2.542 2.542) with tilt (0 0 0) triclinic box = (-2.5426355 -2.5426355 -2.542) to (2.5426355 2.5426355 2.542) with tilt (0 0 0) triclinic box = (-2.5426355 -2.5426355 -2.5426355) to (2.5426355 2.5426355 2.5426355) with tilt (0 0 0) triclinic box = (-2.5426355 -2.5426355 -2.5426355) to (2.5426355 2.5426355 2.5426355) with tilt (0 0 0) triclinic box = (-2.5426355 -2.5426355 -2.5426355) to (2.5426355 2.5426355 2.5426355) with tilt (0 0 0) triclinic box = (-2.5426355 -2.5426355 -2.5426355) to (2.5426355 2.5426355 2.5426355) 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 -3.0935511 -12051.777 -12051.777 -12051.777 -8.0570644e-11 -7.5397963e-11 -4.7195671e-11 -71.338983 -11894.179 -11894.179 -11894.179 -7.9517043e-11 -7.4412004e-11 -4.6578506e-11 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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.543271 -2.5426355 -2.5426355) to (2.543271 2.5426355 2.5426355) with tilt (0 0 0) triclinic box = (-2.543271 -2.543271 -2.5426355) to (2.543271 2.543271 2.5426355) with tilt (0 0 0) triclinic box = (-2.543271 -2.543271 -2.543271) to (2.543271 2.543271 2.543271) with tilt (0 0 0) triclinic box = (-2.543271 -2.543271 -2.543271) to (2.543271 2.543271 2.543271) with tilt (0 0 0) triclinic box = (-2.543271 -2.543271 -2.543271) to (2.543271 2.543271 2.543271) with tilt (0 0 0) triclinic box = (-2.543271 -2.543271 -2.543271) to (2.543271 2.543271 2.543271) 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 -3.0933591 -12890.179 -12890.179 -12890.179 -4.8142044e-11 -4.6530227e-11 -1.1605083e-11 -71.334557 -12721.618 -12721.618 -12721.618 -4.7512504e-11 -4.5921764e-11 -1.1453326e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5439065 -2.543271 -2.543271) to (2.5439065 2.543271 2.543271) with tilt (0 0 0) triclinic box = (-2.5439065 -2.5439065 -2.543271) to (2.5439065 2.5439065 2.543271) with tilt (0 0 0) triclinic box = (-2.5439065 -2.5439065 -2.5439065) to (2.5439065 2.5439065 2.5439065) with tilt (0 0 0) triclinic box = (-2.5439065 -2.5439065 -2.5439065) to (2.5439065 2.5439065 2.5439065) with tilt (0 0 0) triclinic box = (-2.5439065 -2.5439065 -2.5439065) to (2.5439065 2.5439065 2.5439065) with tilt (0 0 0) triclinic box = (-2.5439065 -2.5439065 -2.5439065) to (2.5439065 2.5439065 2.5439065) 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 6.9615973e-15 -3.0931542 -13723.252 -13723.252 -13723.252 -3.9783882e-11 -2.5134658e-11 4.038237e-11 -71.329832 -13543.797 -13543.797 -13543.797 -3.9263639e-11 -2.4805978e-11 3.98543e-11 Loop time of 6.82e-07 on 1 procs for 0 steps with 4 atoms 293.3% 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 | | 6.82e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.544542 -2.5439065 -2.5439065) to (2.544542 2.5439065 2.5439065) with tilt (0 0 0) triclinic box = (-2.544542 -2.544542 -2.5439065) to (2.544542 2.544542 2.5439065) with tilt (0 0 0) triclinic box = (-2.544542 -2.544542 -2.544542) to (2.544542 2.544542 2.544542) with tilt (0 0 0) triclinic box = (-2.544542 -2.544542 -2.544542) to (2.544542 2.544542 2.544542) with tilt (0 0 0) triclinic box = (-2.544542 -2.544542 -2.544542) to (2.544542 2.544542 2.544542) with tilt (0 0 0) triclinic box = (-2.544542 -2.544542 -2.544542) to (2.544542 2.544542 2.544542) 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 8.165193e-15 -3.0929364 -14551.023 -14551.023 -14551.023 -9.2447396e-11 -9.0678882e-11 4.275891e-11 -71.324809 -14360.743 -14360.743 -14360.743 -9.1238487e-11 -8.9493099e-11 4.2199763e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5451775 -2.544542 -2.544542) to (2.5451775 2.544542 2.544542) with tilt (0 0 0) triclinic box = (-2.5451775 -2.5451775 -2.544542) to (2.5451775 2.5451775 2.544542) with tilt (0 0 0) triclinic box = (-2.5451775 -2.5451775 -2.5451775) to (2.5451775 2.5451775 2.5451775) with tilt (0 0 0) triclinic box = (-2.5451775 -2.5451775 -2.5451775) to (2.5451775 2.5451775 2.5451775) with tilt (0 0 0) triclinic box = (-2.5451775 -2.5451775 -2.5451775) to (2.5451775 2.5451775 2.5451775) with tilt (0 0 0) triclinic box = (-2.5451775 -2.5451775 -2.5451775) to (2.5451775 2.5451775 2.5451775) 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 1.0245006e-14 -3.0927058 -15373.52 -15373.52 -15373.52 -7.0724148e-13 8.6733025e-12 2.4334955e-11 -71.319491 -15172.484 -15172.484 -15172.484 -6.9799308e-13 8.5598841e-12 2.4016733e-11 Loop time of 6.32e-07 on 1 procs for 0 steps with 4 atoms 158.2% 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 | | 6.32e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.545813 -2.5451775 -2.5451775) to (2.545813 2.5451775 2.5451775) with tilt (0 0 0) triclinic box = (-2.545813 -2.545813 -2.5451775) to (2.545813 2.545813 2.5451775) with tilt (0 0 0) triclinic box = (-2.545813 -2.545813 -2.545813) to (2.545813 2.545813 2.545813) with tilt (0 0 0) triclinic box = (-2.545813 -2.545813 -2.545813) to (2.545813 2.545813 2.545813) with tilt (0 0 0) triclinic box = (-2.545813 -2.545813 -2.545813) to (2.545813 2.545813 2.545813) with tilt (0 0 0) triclinic box = (-2.545813 -2.545813 -2.545813) to (2.545813 2.545813 2.545813) 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-14 -3.0924624 -16190.769 -16190.769 -16190.769 5.4236036e-13 8.4915005e-13 -6.0627488e-12 -71.313879 -15979.047 -15979.047 -15979.047 5.3526805e-13 8.3804594e-13 -5.9834678e-12 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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5464485 -2.545813 -2.545813) to (2.5464485 2.545813 2.545813) with tilt (0 0 0) triclinic box = (-2.5464485 -2.5464485 -2.545813) to (2.5464485 2.5464485 2.545813) with tilt (0 0 0) triclinic box = (-2.5464485 -2.5464485 -2.5464485) to (2.5464485 2.5464485 2.5464485) with tilt (0 0 0) triclinic box = (-2.5464485 -2.5464485 -2.5464485) to (2.5464485 2.5464485 2.5464485) with tilt (0 0 0) triclinic box = (-2.5464485 -2.5464485 -2.5464485) to (2.5464485 2.5464485 2.5464485) with tilt (0 0 0) triclinic box = (-2.5464485 -2.5464485 -2.5464485) to (2.5464485 2.5464485 2.5464485) 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 7.057885e-15 -3.0922064 -17002.799 -17002.799 -17002.799 7.7931948e-11 8.1287685e-11 -5.0005786e-11 -71.307974 -16780.457 -16780.457 -16780.457 7.6912852e-11 8.0224708e-11 -4.9351873e-11 Loop time of 6.42e-07 on 1 procs for 0 steps with 4 atoms 155.8% 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 | | 6.42e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.547084 -2.5464485 -2.5464485) to (2.547084 2.5464485 2.5464485) with tilt (0 0 0) triclinic box = (-2.547084 -2.547084 -2.5464485) to (2.547084 2.547084 2.5464485) with tilt (0 0 0) triclinic box = (-2.547084 -2.547084 -2.547084) to (2.547084 2.547084 2.547084) with tilt (0 0 0) triclinic box = (-2.547084 -2.547084 -2.547084) to (2.547084 2.547084 2.547084) with tilt (0 0 0) triclinic box = (-2.547084 -2.547084 -2.547084) to (2.547084 2.547084 2.547084) with tilt (0 0 0) triclinic box = (-2.547084 -2.547084 -2.547084) to (2.547084 2.547084 2.547084) 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 7.0482562e-15 -3.0919377 -17809.635 -17809.635 -17809.635 5.9278629e-11 6.2759494e-11 -4.8480474e-11 -71.301777 -17576.743 -17576.743 -17576.743 5.8503459e-11 6.1938805e-11 -4.7846507e-11 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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5477195 -2.547084 -2.547084) to (2.5477195 2.547084 2.547084) with tilt (0 0 0) triclinic box = (-2.5477195 -2.5477195 -2.547084) to (2.5477195 2.5477195 2.547084) with tilt (0 0 0) triclinic box = (-2.5477195 -2.5477195 -2.5477195) to (2.5477195 2.5477195 2.5477195) with tilt (0 0 0) triclinic box = (-2.5477195 -2.5477195 -2.5477195) to (2.5477195 2.5477195 2.5477195) with tilt (0 0 0) triclinic box = (-2.5477195 -2.5477195 -2.5477195) to (2.5477195 2.5477195 2.5477195) with tilt (0 0 0) triclinic box = (-2.5477195 -2.5477195 -2.5477195) to (2.5477195 2.5477195 2.5477195) 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 8.7044038e-15 -3.0916564 -18611.305 -18611.305 -18611.305 5.1359456e-11 5.5859877e-11 -3.762133e-11 -71.295292 -18367.93 -18367.93 -18367.93 5.0687842e-11 5.5129412e-11 -3.7129366e-11 Loop time of 7.11e-07 on 1 procs for 0 steps with 4 atoms 140.6% 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 | | 7.11e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.548355 -2.5477195 -2.5477195) to (2.548355 2.5477195 2.5477195) with tilt (0 0 0) triclinic box = (-2.548355 -2.548355 -2.5477195) to (2.548355 2.548355 2.5477195) with tilt (0 0 0) triclinic box = (-2.548355 -2.548355 -2.548355) to (2.548355 2.548355 2.548355) with tilt (0 0 0) triclinic box = (-2.548355 -2.548355 -2.548355) to (2.548355 2.548355 2.548355) with tilt (0 0 0) triclinic box = (-2.548355 -2.548355 -2.548355) to (2.548355 2.548355 2.548355) with tilt (0 0 0) triclinic box = (-2.548355 -2.548355 -2.548355) to (2.548355 2.548355 2.548355) 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 6.837627e-15 -3.0913627 -19407.836 -19407.836 -19407.836 -1.8061045e-12 -1.3873504e-12 5.6965119e-11 -71.288518 -19154.045 -19154.045 -19154.045 -1.7824866e-12 -1.3692084e-12 5.6220201e-11 Loop time of 6.81e-07 on 1 procs for 0 steps with 4 atoms 293.7% 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 | | 6.81e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5489905 -2.548355 -2.548355) to (2.5489905 2.548355 2.548355) with tilt (0 0 0) triclinic box = (-2.5489905 -2.5489905 -2.548355) to (2.5489905 2.5489905 2.548355) with tilt (0 0 0) triclinic box = (-2.5489905 -2.5489905 -2.5489905) to (2.5489905 2.5489905 2.5489905) with tilt (0 0 0) triclinic box = (-2.5489905 -2.5489905 -2.5489905) to (2.5489905 2.5489905 2.5489905) with tilt (0 0 0) triclinic box = (-2.5489905 -2.5489905 -2.5489905) to (2.5489905 2.5489905 2.5489905) with tilt (0 0 0) triclinic box = (-2.5489905 -2.5489905 -2.5489905) to (2.5489905 2.5489905 2.5489905) 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 6.7004171e-15 -3.0910566 -20199.253 -20199.253 -20199.253 3.4754249e-11 2.8988861e-11 3.9937459e-11 -71.281458 -19935.113 -19935.113 -19935.113 3.4299777e-11 2.8609781e-11 3.9415208e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.549626 -2.5489905 -2.5489905) to (2.549626 2.5489905 2.5489905) with tilt (0 0 0) triclinic box = (-2.549626 -2.549626 -2.5489905) to (2.549626 2.549626 2.5489905) with tilt (0 0 0) triclinic box = (-2.549626 -2.549626 -2.549626) to (2.549626 2.549626 2.549626) with tilt (0 0 0) triclinic box = (-2.549626 -2.549626 -2.549626) to (2.549626 2.549626 2.549626) with tilt (0 0 0) triclinic box = (-2.549626 -2.549626 -2.549626) to (2.549626 2.549626 2.549626) with tilt (0 0 0) triclinic box = (-2.549626 -2.549626 -2.549626) to (2.549626 2.549626 2.549626) 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 -3.090738 -20985.585 -20985.585 -20985.585 -6.4229935e-11 -6.4882578e-11 5.8683374e-11 -71.274113 -20711.162 -20711.162 -20711.162 -6.3390017e-11 -6.4034126e-11 5.7915987e-11 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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5502615 -2.549626 -2.549626) to (2.5502615 2.549626 2.549626) with tilt (0 0 0) triclinic box = (-2.5502615 -2.5502615 -2.549626) to (2.5502615 2.5502615 2.549626) with tilt (0 0 0) triclinic box = (-2.5502615 -2.5502615 -2.5502615) to (2.5502615 2.5502615 2.5502615) with tilt (0 0 0) triclinic box = (-2.5502615 -2.5502615 -2.5502615) to (2.5502615 2.5502615 2.5502615) with tilt (0 0 0) triclinic box = (-2.5502615 -2.5502615 -2.5502615) to (2.5502615 2.5502615 2.5502615) with tilt (0 0 0) triclinic box = (-2.5502615 -2.5502615 -2.5502615) to (2.5502615 2.5502615 2.5502615) 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 6.3682247e-15 -3.0904073 -21766.856 -21766.856 -21766.856 1.346093e-12 -1.9310348e-12 4.2569963e-11 -71.266485 -21482.217 -21482.217 -21482.217 1.3284905e-12 -1.9057832e-12 4.2013287e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.550897 -2.5502615 -2.5502615) to (2.550897 2.5502615 2.5502615) with tilt (0 0 0) triclinic box = (-2.550897 -2.550897 -2.5502615) to (2.550897 2.550897 2.5502615) with tilt (0 0 0) triclinic box = (-2.550897 -2.550897 -2.550897) to (2.550897 2.550897 2.550897) with tilt (0 0 0) triclinic box = (-2.550897 -2.550897 -2.550897) to (2.550897 2.550897 2.550897) with tilt (0 0 0) triclinic box = (-2.550897 -2.550897 -2.550897) to (2.550897 2.550897 2.550897) with tilt (0 0 0) triclinic box = (-2.550897 -2.550897 -2.550897) to (2.550897 2.550897 2.550897) 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 6.8893816e-15 -3.0900642 -22543.093 -22543.093 -22543.093 -6.0265713e-13 -7.5749645e-12 -6.2160816e-11 -71.258575 -22248.303 -22248.303 -22248.303 -5.9477635e-13 -7.4759087e-12 -6.1347956e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5515325 -2.550897 -2.550897) to (2.5515325 2.550897 2.550897) with tilt (0 0 0) triclinic box = (-2.5515325 -2.5515325 -2.550897) to (2.5515325 2.5515325 2.550897) with tilt (0 0 0) triclinic box = (-2.5515325 -2.5515325 -2.5515325) to (2.5515325 2.5515325 2.5515325) with tilt (0 0 0) triclinic box = (-2.5515325 -2.5515325 -2.5515325) to (2.5515325 2.5515325 2.5515325) with tilt (0 0 0) triclinic box = (-2.5515325 -2.5515325 -2.5515325) to (2.5515325 2.5515325 2.5515325) with tilt (0 0 0) triclinic box = (-2.5515325 -2.5515325 -2.5515325) to (2.5515325 2.5515325 2.5515325) 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 4.8047539e-15 -3.0897091 -23314.323 -23314.323 -23314.323 1.2111252e-11 1.5648311e-11 -1.0926791e-11 -71.250384 -23009.448 -23009.448 -23009.448 1.1952877e-11 1.5443682e-11 -1.0783904e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.552168 -2.5515325 -2.5515325) to (2.552168 2.5515325 2.5515325) with tilt (0 0 0) triclinic box = (-2.552168 -2.552168 -2.5515325) to (2.552168 2.552168 2.5515325) with tilt (0 0 0) triclinic box = (-2.552168 -2.552168 -2.552168) to (2.552168 2.552168 2.552168) with tilt (0 0 0) triclinic box = (-2.552168 -2.552168 -2.552168) to (2.552168 2.552168 2.552168) with tilt (0 0 0) triclinic box = (-2.552168 -2.552168 -2.552168) to (2.552168 2.552168 2.552168) with tilt (0 0 0) triclinic box = (-2.552168 -2.552168 -2.552168) to (2.552168 2.552168 2.552168) 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 8.9066079e-15 -3.0893418 -24080.571 -24080.571 -24080.571 -1.921273e-13 -2.9725356e-13 -7.2805371e-11 -71.241915 -23765.675 -23765.675 -23765.675 -1.896149e-13 -2.9336645e-13 -7.1853315e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5528035 -2.552168 -2.552168) to (2.5528035 2.552168 2.552168) with tilt (0 0 0) triclinic box = (-2.5528035 -2.5528035 -2.552168) to (2.5528035 2.5528035 2.552168) with tilt (0 0 0) triclinic box = (-2.5528035 -2.5528035 -2.5528035) to (2.5528035 2.5528035 2.5528035) with tilt (0 0 0) triclinic box = (-2.5528035 -2.5528035 -2.5528035) to (2.5528035 2.5528035 2.5528035) with tilt (0 0 0) triclinic box = (-2.5528035 -2.5528035 -2.5528035) to (2.5528035 2.5528035 2.5528035) with tilt (0 0 0) triclinic box = (-2.5528035 -2.5528035 -2.5528035) to (2.5528035 2.5528035 2.5528035) 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 1.0899762e-14 -3.0889625 -24841.862 -24841.862 -24841.862 3.5118555e-12 1.137776e-11 -5.9297653e-11 -71.233168 -24517.012 -24517.012 -24517.012 3.4659319e-12 1.1228976e-11 -5.8522233e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.553439 -2.5528035 -2.5528035) to (2.553439 2.5528035 2.5528035) with tilt (0 0 0) triclinic box = (-2.553439 -2.553439 -2.5528035) to (2.553439 2.553439 2.5528035) with tilt (0 0 0) triclinic box = (-2.553439 -2.553439 -2.553439) to (2.553439 2.553439 2.553439) with tilt (0 0 0) triclinic box = (-2.553439 -2.553439 -2.553439) to (2.553439 2.553439 2.553439) with tilt (0 0 0) triclinic box = (-2.553439 -2.553439 -2.553439) to (2.553439 2.553439 2.553439) with tilt (0 0 0) triclinic box = (-2.553439 -2.553439 -2.553439) to (2.553439 2.553439 2.553439) 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 7.4490536e-15 -3.0885713 -25598.223 -25598.223 -25598.223 -5.9325782e-11 -5.1009676e-11 2.386062e-11 -71.224146 -25263.482 -25263.482 -25263.482 -5.8549995e-11 -5.0342636e-11 2.3548601e-11 Loop time of 7.11e-07 on 1 procs for 0 steps with 4 atoms 281.3% 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 | | 7.11e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5540745 -2.553439 -2.553439) to (2.5540745 2.553439 2.553439) with tilt (0 0 0) triclinic box = (-2.5540745 -2.5540745 -2.553439) to (2.5540745 2.5540745 2.553439) with tilt (0 0 0) triclinic box = (-2.5540745 -2.5540745 -2.5540745) to (2.5540745 2.5540745 2.5540745) with tilt (0 0 0) triclinic box = (-2.5540745 -2.5540745 -2.5540745) to (2.5540745 2.5540745 2.5540745) with tilt (0 0 0) triclinic box = (-2.5540745 -2.5540745 -2.5540745) to (2.5540745 2.5540745 2.5540745) with tilt (0 0 0) triclinic box = (-2.5540745 -2.5540745 -2.5540745) to (2.5540745 2.5540745 2.5540745) 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 1.4443148e-14 -3.0881681 -26349.679 -26349.679 -26349.679 -1.6229896e-10 -1.5115157e-10 -6.0315952e-11 -71.214849 -26005.112 -26005.112 -26005.112 -1.6017662e-10 -1.49175e-10 -5.9527216e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.55471 -2.5540745 -2.5540745) to (2.55471 2.5540745 2.5540745) with tilt (0 0 0) triclinic box = (-2.55471 -2.55471 -2.5540745) to (2.55471 2.55471 2.5540745) with tilt (0 0 0) triclinic box = (-2.55471 -2.55471 -2.55471) to (2.55471 2.55471 2.55471) with tilt (0 0 0) triclinic box = (-2.55471 -2.55471 -2.55471) to (2.55471 2.55471 2.55471) with tilt (0 0 0) triclinic box = (-2.55471 -2.55471 -2.55471) to (2.55471 2.55471 2.55471) with tilt (0 0 0) triclinic box = (-2.55471 -2.55471 -2.55471) to (2.55471 2.55471 2.55471) 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 1.7678413e-14 -3.0877531 -27096.256 -27096.256 -27096.256 5.9240895e-11 4.9330668e-11 4.3710535e-11 -71.20528 -26741.926 -26741.926 -26741.926 5.8466217e-11 4.8685584e-11 4.3138944e-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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 257.77891003722754704 found at scale 0.99675000000000002487 at step number -13 Changing box ... triclinic box = (-2.5337385 -2.55471 -2.55471) to (2.5337385 2.55471 2.55471) with tilt (0 0 0) triclinic box = (-2.5337385 -2.5337385 -2.55471) to (2.5337385 2.5337385 2.55471) with tilt (0 0 0) triclinic box = (-2.5337385 -2.5337385 -2.5337385) to (2.5337385 2.5337385 2.5337385) with tilt (0 0 0) triclinic box = (-2.5337385 -2.5337385 -2.5337385) to (2.5337385 2.5337385 2.5337385) with tilt (0 0 0) triclinic box = (-2.5337385 -2.5337385 -2.5337385) to (2.5337385 2.5337385 2.5337385) with tilt (0 0 0) triclinic box = (-2.5337385 -2.5337385 -2.5337385) to (2.5337385 2.5337385 2.5337385) 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 -3.0948375 261.19448 261.19448 261.19448 -1.750018e-10 -1.5316061e-10 -6.599962e-11 -71.368649 257.77891 257.77891 257.77891 -1.7271335e-10 -1.5115777e-10 -6.5136561e-11 2 0 -3.0948381 -8.2315913e-05 -8.2315776e-05 -8.2315743e-05 -6.6800358e-11 -6.4081674e-11 6.9230135e-11 -71.368662 -8.123949e-05 -8.1239354e-05 -8.1239322e-05 -6.5926827e-11 -6.3243695e-11 6.8324831e-11 Loop time of 0.000188935 on 1 procs for 2 steps with 4 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -71.3686489472149 -71.3686620353514 -71.3686620353524 Force two-norm initial, final = 0.84734302 2.6707947e-07 Force max component initial, final = 0.48921372 1.541986e-07 Final line search alpha, max atom move = 0.68043252 1.0492174e-07 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4501e-05 | 6.4501e-05 | 6.4501e-05 | 0.0 | 34.14 Bond | 1.173e-06 | 1.173e-06 | 1.173e-06 | 0.0 | 0.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.3774e-05 | 2.3774e-05 | 2.3774e-05 | 0.0 | 12.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.02e-07 | 7.02e-07 | 7.02e-07 | 0.0 | 0.37 Other | | 9.879e-05 | | | 52.29 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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 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 : 2 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 2 2.2723886e-14 -3.0948381 -8.231566e-05 -8.2315632e-05 -8.2315597e-05 2.1184621e-10 2.0552361e-10 7.4745285e-11 -71.368662 -8.123924e-05 -8.1239212e-05 -8.1239178e-05 2.0907596e-10 2.0283603e-10 7.3767861e-11 3 1.7832473e-14 -3.0948381 -8.2315902e-05 -8.2315647e-05 -8.2315633e-05 -6.7111488e-11 -8.3664346e-11 1.3289697e-11 -71.368662 -8.1239479e-05 -8.1239227e-05 -8.1239214e-05 -6.6233889e-11 -8.257029e-11 1.3115911e-11 Loop time of 7.6895e-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 = -71.3686620353524 -71.3686620353524 -71.3686620353524 Force two-norm initial, final = 1.0989385e-12 8.744019e-13 Force max component initial, final = 5.2402527e-13 4.1122661e-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 | 3.2532e-05 | 3.2532e-05 | 3.2532e-05 | 0.0 | 42.31 Bond | 8.71e-07 | 8.71e-07 | 8.71e-07 | 0.0 | 1.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3545e-05 | 1.3545e-05 | 1.3545e-05 | 0.0 | 17.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.995e-05 | | | 38.95 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: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (5.06783861658938, 0.0, 0.0) Angstrom Relaxed b = (-1.1686513779667e-16, 5.06783861658938, 0.0) Angstrom Relaxed c = (-2.18052745733085e-16, -2.17264076424933e-16, 5.06783861658938) Angstrom Energy per atom = -3.09483807574734 eV/atom ====================================== 5.06783861658938 5.06783861658938 5.06783861658938 -1.1686513779667e-16 -2.18052745733085e-16 -2.17264076424933e-16 -3.09483807574734 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