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 = (-1.762 -1.762 -1.762) to (1.762 1.762 1.762) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading atoms ... 4 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.003 seconds Changing box ... triclinic box = (-1.762 -1.762 -1.762) to (1.762 1.762 1.762) 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 = (-1.75319 -1.762 -1.762) to (1.75319 1.762 1.762) with tilt (0 0 0) triclinic box = (-1.75319 -1.75319 -1.762) to (1.75319 1.75319 1.762) with tilt (0 0 0) triclinic box = (-1.75319 -1.75319 -1.75319) to (1.75319 1.75319 1.75319) with tilt (0 0 0) triclinic box = (-1.75319 -1.75319 -1.75319) to (1.75319 1.75319 1.75319) with tilt (0 0 0) triclinic box = (-1.75319 -1.75319 -1.75319) to (1.75319 1.75319 1.75319) with tilt (0 0 0) triclinic box = (-1.75319 -1.75319 -1.75319) to (1.75319 1.75319 1.75319) 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) = 6.027 | 6.027 | 6.027 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 8.2807382e-16 -2.0944578 2076.172 2076.172 2076.172 6.1470945e-12 1.7522889e-11 -2.3548369e-11 -48.299344 2049.0224 2049.0224 2049.0224 6.0667106e-12 1.7293747e-11 -2.3240434e-11 Loop time of 1.143e-06 on 1 procs for 0 steps with 4 atoms 87.5% 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 | | 1.143e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7536305 -1.75319 -1.75319) to (1.7536305 1.75319 1.75319) with tilt (0 0 0) triclinic box = (-1.7536305 -1.7536305 -1.75319) to (1.7536305 1.7536305 1.75319) with tilt (0 0 0) triclinic box = (-1.7536305 -1.7536305 -1.7536305) to (1.7536305 1.7536305 1.7536305) with tilt (0 0 0) triclinic box = (-1.7536305 -1.7536305 -1.7536305) to (1.7536305 1.7536305 1.7536305) with tilt (0 0 0) triclinic box = (-1.7536305 -1.7536305 -1.7536305) to (1.7536305 1.7536305 1.7536305) with tilt (0 0 0) triclinic box = (-1.7536305 -1.7536305 -1.7536305) to (1.7536305 1.7536305 1.7536305) 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) = 6.027 | 6.027 | 6.027 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 3.8129911e-15 -2.0944635 193.57235 193.57235 193.57235 -9.8493824e-11 -6.8583973e-11 -1.0199492e-11 -48.299476 191.04105 191.04105 191.04105 -9.7205846e-11 -6.7687119e-11 -1.0066116e-11 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.754071 -1.7536305 -1.7536305) to (1.754071 1.7536305 1.7536305) with tilt (0 0 0) triclinic box = (-1.754071 -1.754071 -1.7536305) to (1.754071 1.754071 1.7536305) with tilt (0 0 0) triclinic box = (-1.754071 -1.754071 -1.754071) to (1.754071 1.754071 1.754071) with tilt (0 0 0) triclinic box = (-1.754071 -1.754071 -1.754071) to (1.754071 1.754071 1.754071) with tilt (0 0 0) triclinic box = (-1.754071 -1.754071 -1.754071) to (1.754071 1.754071 1.754071) with tilt (0 0 0) triclinic box = (-1.754071 -1.754071 -1.754071) to (1.754071 1.754071 1.754071) 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) = 6.027 | 6.027 | 6.027 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 1.1631549e-14 -2.0944597 -1677.2436 -1677.2436 -1677.2436 -1.0821994e-11 3.4276975e-11 -4.384209e-11 -48.299389 -1655.3107 -1655.3107 -1655.3107 -1.0680478e-11 3.3828744e-11 -4.3268779e-11 Loop time of 4.5e-07 on 1 procs for 0 steps with 4 atoms 222.2% 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 | | 4.5e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7545115 -1.754071 -1.754071) to (1.7545115 1.754071 1.754071) with tilt (0 0 0) triclinic box = (-1.7545115 -1.7545115 -1.754071) to (1.7545115 1.7545115 1.754071) with tilt (0 0 0) triclinic box = (-1.7545115 -1.7545115 -1.7545115) to (1.7545115 1.7545115 1.7545115) with tilt (0 0 0) triclinic box = (-1.7545115 -1.7545115 -1.7545115) to (1.7545115 1.7545115 1.7545115) with tilt (0 0 0) triclinic box = (-1.7545115 -1.7545115 -1.7545115) to (1.7545115 1.7545115 1.7545115) with tilt (0 0 0) triclinic box = (-1.7545115 -1.7545115 -1.7545115) to (1.7545115 1.7545115 1.7545115) 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) = 6.027 | 6.027 | 6.027 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 1.8776092e-14 -2.0944465 -3536.3366 -3536.3366 -3536.3366 8.3514932e-12 2.1073992e-12 3.1159103e-11 -48.299084 -3490.0929 -3490.0929 -3490.0929 8.2422829e-12 2.0798413e-12 3.0751644e-11 Loop time of 4.01e-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 | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.754952 -1.7545115 -1.7545115) to (1.754952 1.7545115 1.7545115) with tilt (0 0 0) triclinic box = (-1.754952 -1.754952 -1.7545115) to (1.754952 1.754952 1.7545115) with tilt (0 0 0) triclinic box = (-1.754952 -1.754952 -1.754952) to (1.754952 1.754952 1.754952) with tilt (0 0 0) triclinic box = (-1.754952 -1.754952 -1.754952) to (1.754952 1.754952 1.754952) with tilt (0 0 0) triclinic box = (-1.754952 -1.754952 -1.754952) to (1.754952 1.754952 1.754952) with tilt (0 0 0) triclinic box = (-1.754952 -1.754952 -1.754952) to (1.754952 1.754952 1.754952) 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) = 6.027 | 6.027 | 6.027 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 1.864129e-14 -2.0944238 -5383.7673 -5383.7673 -5383.7673 4.1001329e-12 2.2708214e-11 -1.0439869e-11 -48.298561 -5313.3652 -5313.3652 -5313.3652 4.0465166e-12 2.2411265e-11 -1.030335e-11 Loop time of 3.41e-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 | | 3.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7553925 -1.754952 -1.754952) to (1.7553925 1.754952 1.754952) with tilt (0 0 0) triclinic box = (-1.7553925 -1.7553925 -1.754952) to (1.7553925 1.7553925 1.754952) with tilt (0 0 0) triclinic box = (-1.7553925 -1.7553925 -1.7553925) to (1.7553925 1.7553925 1.7553925) with tilt (0 0 0) triclinic box = (-1.7553925 -1.7553925 -1.7553925) to (1.7553925 1.7553925 1.7553925) with tilt (0 0 0) triclinic box = (-1.7553925 -1.7553925 -1.7553925) to (1.7553925 1.7553925 1.7553925) with tilt (0 0 0) triclinic box = (-1.7553925 -1.7553925 -1.7553925) to (1.7553925 1.7553925 1.7553925) 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) = 6.027 | 6.027 | 6.027 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 1.55986e-14 -2.0943918 -7219.5957 -7219.5957 -7219.5957 7.1827487e-11 1.335356e-10 -6.6307545e-11 -48.297823 -7125.187 -7125.187 -7125.187 7.0888218e-11 1.3178939e-10 -6.5440459e-11 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.755833 -1.7553925 -1.7553925) to (1.755833 1.7553925 1.7553925) with tilt (0 0 0) triclinic box = (-1.755833 -1.755833 -1.7553925) to (1.755833 1.755833 1.7553925) with tilt (0 0 0) triclinic box = (-1.755833 -1.755833 -1.755833) to (1.755833 1.755833 1.755833) with tilt (0 0 0) triclinic box = (-1.755833 -1.755833 -1.755833) to (1.755833 1.755833 1.755833) with tilt (0 0 0) triclinic box = (-1.755833 -1.755833 -1.755833) to (1.755833 1.755833 1.755833) with tilt (0 0 0) triclinic box = (-1.755833 -1.755833 -1.755833) to (1.755833 1.755833 1.755833) 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) = 6.027 | 6.027 | 6.027 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 2.1029223e-14 -2.0943505 -9043.882 -9043.882 -9043.882 -1.6574711e-10 -1.5484077e-10 -1.8880662e-11 -48.296869 -8925.6176 -8925.6176 -8925.6176 -1.6357967e-10 -1.5281596e-10 -1.8633764e-11 Loop time of 3.9e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.9e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7562735 -1.755833 -1.755833) to (1.7562735 1.755833 1.755833) with tilt (0 0 0) triclinic box = (-1.7562735 -1.7562735 -1.755833) to (1.7562735 1.7562735 1.755833) with tilt (0 0 0) triclinic box = (-1.7562735 -1.7562735 -1.7562735) to (1.7562735 1.7562735 1.7562735) with tilt (0 0 0) triclinic box = (-1.7562735 -1.7562735 -1.7562735) to (1.7562735 1.7562735 1.7562735) with tilt (0 0 0) triclinic box = (-1.7562735 -1.7562735 -1.7562735) to (1.7562735 1.7562735 1.7562735) with tilt (0 0 0) triclinic box = (-1.7562735 -1.7562735 -1.7562735) to (1.7562735 1.7562735 1.7562735) 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) = 6.027 | 6.027 | 6.027 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 1.4770526e-14 -2.0942998 -10856.686 -10856.686 -10856.686 -1.0333238e-10 -7.9040144e-11 -2.504311e-12 -48.295702 -10714.716 -10714.716 -10714.716 -1.0198113e-10 -7.8006557e-11 -2.4715628e-12 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% 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 | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.756714 -1.7562735 -1.7562735) to (1.756714 1.7562735 1.7562735) with tilt (0 0 0) triclinic box = (-1.756714 -1.756714 -1.7562735) to (1.756714 1.756714 1.7562735) with tilt (0 0 0) triclinic box = (-1.756714 -1.756714 -1.756714) to (1.756714 1.756714 1.756714) with tilt (0 0 0) triclinic box = (-1.756714 -1.756714 -1.756714) to (1.756714 1.756714 1.756714) with tilt (0 0 0) triclinic box = (-1.756714 -1.756714 -1.756714) to (1.756714 1.756714 1.756714) with tilt (0 0 0) triclinic box = (-1.756714 -1.756714 -1.756714) to (1.756714 1.756714 1.756714) 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) = 6.027 | 6.027 | 6.027 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 1.3980967e-14 -2.09424 -12658.066 -12658.066 -12658.066 1.8785228e-11 6.1938904e-11 -5.2156371e-11 -48.294322 -12492.54 -12492.54 -12492.54 1.8539579e-11 6.1128946e-11 -5.1474336e-11 Loop time of 3.71e-07 on 1 procs for 0 steps with 4 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.71e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7571545 -1.756714 -1.756714) to (1.7571545 1.756714 1.756714) with tilt (0 0 0) triclinic box = (-1.7571545 -1.7571545 -1.756714) to (1.7571545 1.7571545 1.756714) with tilt (0 0 0) triclinic box = (-1.7571545 -1.7571545 -1.7571545) to (1.7571545 1.7571545 1.7571545) with tilt (0 0 0) triclinic box = (-1.7571545 -1.7571545 -1.7571545) to (1.7571545 1.7571545 1.7571545) with tilt (0 0 0) triclinic box = (-1.7571545 -1.7571545 -1.7571545) to (1.7571545 1.7571545 1.7571545) with tilt (0 0 0) triclinic box = (-1.7571545 -1.7571545 -1.7571545) to (1.7571545 1.7571545 1.7571545) 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) = 6.027 | 6.027 | 6.027 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 1.3942452e-14 -2.094171 -14448.082 -14448.082 -14448.082 4.8490601e-12 -2.0472961e-11 1.1019897e-11 -48.29273 -14259.148 -14259.148 -14259.148 4.7856502e-12 -2.0205241e-11 1.0875793e-11 Loop time of 4.01e-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 | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.757595 -1.7571545 -1.7571545) to (1.757595 1.7571545 1.7571545) with tilt (0 0 0) triclinic box = (-1.757595 -1.757595 -1.7571545) to (1.757595 1.757595 1.7571545) with tilt (0 0 0) triclinic box = (-1.757595 -1.757595 -1.757595) to (1.757595 1.757595 1.757595) with tilt (0 0 0) triclinic box = (-1.757595 -1.757595 -1.757595) to (1.757595 1.757595 1.757595) with tilt (0 0 0) triclinic box = (-1.757595 -1.757595 -1.757595) to (1.757595 1.757595 1.757595) with tilt (0 0 0) triclinic box = (-1.757595 -1.757595 -1.757595) to (1.757595 1.757595 1.757595) 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) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0649414e-14 -2.0940928 -16226.792 -16226.792 -16226.792 -2.0325771e-11 -7.7053545e-11 6.4607384e-11 -48.290928 -16014.599 -16014.599 -16014.599 -2.0059976e-11 -7.6045937e-11 6.3762531e-11 Loop time of 3.21e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7580355 -1.757595 -1.757595) to (1.7580355 1.757595 1.757595) with tilt (0 0 0) triclinic box = (-1.7580355 -1.7580355 -1.757595) to (1.7580355 1.7580355 1.757595) with tilt (0 0 0) triclinic box = (-1.7580355 -1.7580355 -1.7580355) to (1.7580355 1.7580355 1.7580355) with tilt (0 0 0) triclinic box = (-1.7580355 -1.7580355 -1.7580355) to (1.7580355 1.7580355 1.7580355) with tilt (0 0 0) triclinic box = (-1.7580355 -1.7580355 -1.7580355) to (1.7580355 1.7580355 1.7580355) with tilt (0 0 0) triclinic box = (-1.7580355 -1.7580355 -1.7580355) to (1.7580355 1.7580355 1.7580355) 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) = 6.027 | 6.027 | 6.027 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 1.544454e-14 -2.0940056 -17994.256 -17994.256 -17994.256 1.1881269e-10 7.8194819e-11 3.9761464e-11 -48.288917 -17758.95 -17758.95 -17758.95 1.1725901e-10 7.7172286e-11 3.9241514e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% 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 | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.758476 -1.7580355 -1.7580355) to (1.758476 1.7580355 1.7580355) with tilt (0 0 0) triclinic box = (-1.758476 -1.758476 -1.7580355) to (1.758476 1.758476 1.7580355) with tilt (0 0 0) triclinic box = (-1.758476 -1.758476 -1.758476) to (1.758476 1.758476 1.758476) with tilt (0 0 0) triclinic box = (-1.758476 -1.758476 -1.758476) to (1.758476 1.758476 1.758476) with tilt (0 0 0) triclinic box = (-1.758476 -1.758476 -1.758476) to (1.758476 1.758476 1.758476) with tilt (0 0 0) triclinic box = (-1.758476 -1.758476 -1.758476) to (1.758476 1.758476 1.758476) 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) = 6.027 | 6.027 | 6.027 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 4.2790233e-14 -2.0939094 -19750.53 -19750.53 -19750.53 1.893003e-12 2.4356223e-11 6.291724e-11 -48.286697 -19492.258 -19492.258 -19492.258 1.8682487e-12 2.4037723e-11 6.2094488e-11 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 atoms 238.1% 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 | | 4.2e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7589165 -1.758476 -1.758476) to (1.7589165 1.758476 1.758476) with tilt (0 0 0) triclinic box = (-1.7589165 -1.7589165 -1.758476) to (1.7589165 1.7589165 1.758476) with tilt (0 0 0) triclinic box = (-1.7589165 -1.7589165 -1.7589165) to (1.7589165 1.7589165 1.7589165) with tilt (0 0 0) triclinic box = (-1.7589165 -1.7589165 -1.7589165) to (1.7589165 1.7589165 1.7589165) with tilt (0 0 0) triclinic box = (-1.7589165 -1.7589165 -1.7589165) to (1.7589165 1.7589165 1.7589165) with tilt (0 0 0) triclinic box = (-1.7589165 -1.7589165 -1.7589165) to (1.7589165 1.7589165 1.7589165) 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) = 6.027 | 6.027 | 6.027 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 6.9134535e-14 -2.0938041 -21495.673 -21495.673 -21495.673 -1.0620055e-10 -1.6098165e-10 6.1300239e-11 -48.28427 -21214.58 -21214.58 -21214.58 -1.0481179e-10 -1.5887653e-10 6.0498632e-11 Loop time of 3.7e-07 on 1 procs for 0 steps with 4 atoms 270.3% 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 | | 3.7e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.759357 -1.7589165 -1.7589165) to (1.759357 1.7589165 1.7589165) with tilt (0 0 0) triclinic box = (-1.759357 -1.759357 -1.7589165) to (1.759357 1.759357 1.7589165) with tilt (0 0 0) triclinic box = (-1.759357 -1.759357 -1.759357) to (1.759357 1.759357 1.759357) with tilt (0 0 0) triclinic box = (-1.759357 -1.759357 -1.759357) to (1.759357 1.759357 1.759357) with tilt (0 0 0) triclinic box = (-1.759357 -1.759357 -1.759357) to (1.759357 1.759357 1.759357) with tilt (0 0 0) triclinic box = (-1.759357 -1.759357 -1.759357) to (1.759357 1.759357 1.759357) 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) = 6.027 | 6.027 | 6.027 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 7.2600891e-14 -2.09369 -23229.743 -23229.743 -23229.743 7.1247229e-11 9.49638e-11 -1.2197173e-11 -48.281638 -22925.974 -22925.974 -22925.974 7.0315548e-11 9.3721984e-11 -1.2037673e-11 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7597975 -1.759357 -1.759357) to (1.7597975 1.759357 1.759357) with tilt (0 0 0) triclinic box = (-1.7597975 -1.7597975 -1.759357) to (1.7597975 1.7597975 1.759357) with tilt (0 0 0) triclinic box = (-1.7597975 -1.7597975 -1.7597975) to (1.7597975 1.7597975 1.7597975) with tilt (0 0 0) triclinic box = (-1.7597975 -1.7597975 -1.7597975) to (1.7597975 1.7597975 1.7597975) with tilt (0 0 0) triclinic box = (-1.7597975 -1.7597975 -1.7597975) to (1.7597975 1.7597975 1.7597975) with tilt (0 0 0) triclinic box = (-1.7597975 -1.7597975 -1.7597975) to (1.7597975 1.7597975 1.7597975) 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) = 6.027 | 6.027 | 6.027 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 6.7709478e-14 -2.0935669 -24952.796 -24952.796 -24952.796 6.2656739e-11 1.0171146e-10 -2.1649001e-11 -48.2788 -24626.495 -24626.495 -24626.495 6.1837393e-11 1.0038141e-10 -2.1365903e-11 Loop time of 3.31e-07 on 1 procs for 0 steps with 4 atoms 302.1% 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 | | 3.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.760238 -1.7597975 -1.7597975) to (1.760238 1.7597975 1.7597975) with tilt (0 0 0) triclinic box = (-1.760238 -1.760238 -1.7597975) to (1.760238 1.760238 1.7597975) with tilt (0 0 0) triclinic box = (-1.760238 -1.760238 -1.760238) to (1.760238 1.760238 1.760238) with tilt (0 0 0) triclinic box = (-1.760238 -1.760238 -1.760238) to (1.760238 1.760238 1.760238) with tilt (0 0 0) triclinic box = (-1.760238 -1.760238 -1.760238) to (1.760238 1.760238 1.760238) with tilt (0 0 0) triclinic box = (-1.760238 -1.760238 -1.760238) to (1.760238 1.760238 1.760238) 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) = 6.027 | 6.027 | 6.027 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 4.4966334e-14 -2.093435 -26664.89 -26664.89 -26664.89 -1.0008411e-11 -1.3618703e-11 1.0953799e-11 -48.275759 -26316.2 -26316.2 -26316.2 -9.8775333e-12 -1.3440615e-11 1.0810559e-11 Loop time of 4e-07 on 1 procs for 0 steps with 4 atoms 250.0% 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 | | 4e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7606785 -1.760238 -1.760238) to (1.7606785 1.760238 1.760238) with tilt (0 0 0) triclinic box = (-1.7606785 -1.7606785 -1.760238) to (1.7606785 1.7606785 1.760238) with tilt (0 0 0) triclinic box = (-1.7606785 -1.7606785 -1.7606785) to (1.7606785 1.7606785 1.7606785) with tilt (0 0 0) triclinic box = (-1.7606785 -1.7606785 -1.7606785) to (1.7606785 1.7606785 1.7606785) with tilt (0 0 0) triclinic box = (-1.7606785 -1.7606785 -1.7606785) to (1.7606785 1.7606785 1.7606785) with tilt (0 0 0) triclinic box = (-1.7606785 -1.7606785 -1.7606785) to (1.7606785 1.7606785 1.7606785) 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) = 6.027 | 6.027 | 6.027 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 4.1827357e-14 -2.0932943 -28366.081 -28366.081 -28366.081 -1.493345e-10 -2.1033979e-10 5.4921112e-11 -48.272515 -27995.146 -27995.146 -27995.146 -1.4738169e-10 -2.0758923e-10 5.4202923e-11 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.761119 -1.7606785 -1.7606785) to (1.761119 1.7606785 1.7606785) with tilt (0 0 0) triclinic box = (-1.761119 -1.761119 -1.7606785) to (1.761119 1.761119 1.7606785) with tilt (0 0 0) triclinic box = (-1.761119 -1.761119 -1.761119) to (1.761119 1.761119 1.761119) with tilt (0 0 0) triclinic box = (-1.761119 -1.761119 -1.761119) to (1.761119 1.761119 1.761119) with tilt (0 0 0) triclinic box = (-1.761119 -1.761119 -1.761119) to (1.761119 1.761119 1.761119) with tilt (0 0 0) triclinic box = (-1.761119 -1.761119 -1.761119) to (1.761119 1.761119 1.761119) 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) = 6.027 | 6.027 | 6.027 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 4.5447772e-14 -2.0931449 -30056.427 -30056.427 -30056.427 -1.4567655e-10 -1.2864957e-10 -2.4256383e-11 -48.269069 -29663.387 -29663.387 -29663.387 -1.4377157e-10 -1.2696726e-10 -2.3939189e-11 Loop time of 3.51e-07 on 1 procs for 0 steps with 4 atoms 284.9% 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 | | 3.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7615595 -1.761119 -1.761119) to (1.7615595 1.761119 1.761119) with tilt (0 0 0) triclinic box = (-1.7615595 -1.7615595 -1.761119) to (1.7615595 1.7615595 1.761119) with tilt (0 0 0) triclinic box = (-1.7615595 -1.7615595 -1.7615595) to (1.7615595 1.7615595 1.7615595) with tilt (0 0 0) triclinic box = (-1.7615595 -1.7615595 -1.7615595) to (1.7615595 1.7615595 1.7615595) with tilt (0 0 0) triclinic box = (-1.7615595 -1.7615595 -1.7615595) to (1.7615595 1.7615595 1.7615595) with tilt (0 0 0) triclinic box = (-1.7615595 -1.7615595 -1.7615595) to (1.7615595 1.7615595 1.7615595) 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) = 6.027 | 6.027 | 6.027 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 2.6922028e-14 -2.0929868 -31735.982 -31735.982 -31735.982 -8.826772e-11 -7.4947671e-11 1.0187785e-11 -48.265422 -31320.979 -31320.979 -31320.979 -8.7113467e-11 -7.39676e-11 1.0054562e-11 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.762 -1.7615595 -1.7615595) to (1.762 1.7615595 1.7615595) with tilt (0 0 0) triclinic box = (-1.762 -1.762 -1.7615595) to (1.762 1.762 1.7615595) with tilt (0 0 0) triclinic box = (-1.762 -1.762 -1.762) to (1.762 1.762 1.762) with tilt (0 0 0) triclinic box = (-1.762 -1.762 -1.762) to (1.762 1.762 1.762) with tilt (0 0 0) triclinic box = (-1.762 -1.762 -1.762) to (1.762 1.762 1.762) with tilt (0 0 0) triclinic box = (-1.762 -1.762 -1.762) to (1.762 1.762 1.762) 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) = 6.027 | 6.027 | 6.027 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 1.5945235e-14 -2.09282 -33404.803 -33404.803 -33404.803 -8.4099115e-11 -8.5988012e-11 3.5737227e-11 -48.261577 -32967.977 -32967.977 -32967.977 -8.2999373e-11 -8.486357e-11 3.5269901e-11 Loop time of 4.1e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7624405 -1.762 -1.762) to (1.7624405 1.762 1.762) with tilt (0 0 0) triclinic box = (-1.7624405 -1.7624405 -1.762) to (1.7624405 1.7624405 1.762) with tilt (0 0 0) triclinic box = (-1.7624405 -1.7624405 -1.7624405) to (1.7624405 1.7624405 1.7624405) with tilt (0 0 0) triclinic box = (-1.7624405 -1.7624405 -1.7624405) to (1.7624405 1.7624405 1.7624405) with tilt (0 0 0) triclinic box = (-1.7624405 -1.7624405 -1.7624405) to (1.7624405 1.7624405 1.7624405) with tilt (0 0 0) triclinic box = (-1.7624405 -1.7624405 -1.7624405) to (1.7624405 1.7624405 1.7624405) 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) = 6.027 | 6.027 | 6.027 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 1.6031894e-14 -2.0926446 -35062.945 -35062.945 -35062.945 7.8792267e-11 -1.0389229e-11 8.7554073e-11 -48.257532 -34604.437 -34604.437 -34604.437 7.7761922e-11 -1.0253372e-11 8.6409151e-11 Loop time of 3.31e-07 on 1 procs for 0 steps with 4 atoms 302.1% 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 | | 3.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.762881 -1.7624405 -1.7624405) to (1.762881 1.7624405 1.7624405) with tilt (0 0 0) triclinic box = (-1.762881 -1.762881 -1.7624405) to (1.762881 1.762881 1.7624405) with tilt (0 0 0) triclinic box = (-1.762881 -1.762881 -1.762881) to (1.762881 1.762881 1.762881) with tilt (0 0 0) triclinic box = (-1.762881 -1.762881 -1.762881) to (1.762881 1.762881 1.762881) with tilt (0 0 0) triclinic box = (-1.762881 -1.762881 -1.762881) to (1.762881 1.762881 1.762881) with tilt (0 0 0) triclinic box = (-1.762881 -1.762881 -1.762881) to (1.762881 1.762881 1.762881) 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) = 6.027 | 6.027 | 6.027 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 1.7986534e-14 -2.0924607 -36710.465 -36710.465 -36710.465 4.8229264e-11 -3.2700754e-11 5.9648783e-11 -48.253291 -36230.412 -36230.412 -36230.412 4.7598583e-11 -3.2273135e-11 5.8868772e-11 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7633215 -1.762881 -1.762881) to (1.7633215 1.762881 1.762881) with tilt (0 0 0) triclinic box = (-1.7633215 -1.7633215 -1.762881) to (1.7633215 1.7633215 1.762881) with tilt (0 0 0) triclinic box = (-1.7633215 -1.7633215 -1.7633215) to (1.7633215 1.7633215 1.7633215) with tilt (0 0 0) triclinic box = (-1.7633215 -1.7633215 -1.7633215) to (1.7633215 1.7633215 1.7633215) with tilt (0 0 0) triclinic box = (-1.7633215 -1.7633215 -1.7633215) to (1.7633215 1.7633215 1.7633215) with tilt (0 0 0) triclinic box = (-1.7633215 -1.7633215 -1.7633215) to (1.7633215 1.7633215 1.7633215) 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) = 6.027 | 6.027 | 6.027 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 1.6869597e-14 -2.0922683 -38347.416 -38347.416 -38347.416 7.1412799e-11 5.2057921e-11 2.717308e-11 -48.248853 -37845.957 -37845.957 -37845.957 7.0478952e-11 5.1377174e-11 2.6817744e-11 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.763762 -1.7633215 -1.7633215) to (1.763762 1.7633215 1.7633215) with tilt (0 0 0) triclinic box = (-1.763762 -1.763762 -1.7633215) to (1.763762 1.763762 1.7633215) with tilt (0 0 0) triclinic box = (-1.763762 -1.763762 -1.763762) to (1.763762 1.763762 1.763762) with tilt (0 0 0) triclinic box = (-1.763762 -1.763762 -1.763762) to (1.763762 1.763762 1.763762) with tilt (0 0 0) triclinic box = (-1.763762 -1.763762 -1.763762) to (1.763762 1.763762 1.763762) with tilt (0 0 0) triclinic box = (-1.763762 -1.763762 -1.763762) to (1.763762 1.763762 1.763762) 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) = 6.027 | 6.027 | 6.027 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 4.055636e-14 -2.0920673 -39973.853 -39973.853 -39973.853 1.3316889e-13 -4.6572731e-11 4.7977869e-11 -48.244219 -39451.126 -39451.126 -39451.126 1.3142748e-13 -4.5963712e-11 4.7350475e-11 Loop time of 3.31e-07 on 1 procs for 0 steps with 4 atoms 302.1% 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 | | 3.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7642025 -1.763762 -1.763762) to (1.7642025 1.763762 1.763762) with tilt (0 0 0) triclinic box = (-1.7642025 -1.7642025 -1.763762) to (1.7642025 1.7642025 1.763762) with tilt (0 0 0) triclinic box = (-1.7642025 -1.7642025 -1.7642025) to (1.7642025 1.7642025 1.7642025) with tilt (0 0 0) triclinic box = (-1.7642025 -1.7642025 -1.7642025) to (1.7642025 1.7642025 1.7642025) with tilt (0 0 0) triclinic box = (-1.7642025 -1.7642025 -1.7642025) to (1.7642025 1.7642025 1.7642025) with tilt (0 0 0) triclinic box = (-1.7642025 -1.7642025 -1.7642025) to (1.7642025 1.7642025 1.7642025) 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) = 6.027 | 6.027 | 6.027 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 2.4110428e-14 -2.091858 -41589.832 -41589.832 -41589.832 9.9780267e-11 8.632622e-11 1.2022868e-11 -48.239392 -41045.972 -41045.972 -41045.972 9.8475467e-11 8.5197355e-11 1.1865648e-11 Loop time of 4.1e-07 on 1 procs for 0 steps with 4 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.764643 -1.7642025 -1.7642025) to (1.764643 1.7642025 1.7642025) with tilt (0 0 0) triclinic box = (-1.764643 -1.764643 -1.7642025) to (1.764643 1.764643 1.7642025) with tilt (0 0 0) triclinic box = (-1.764643 -1.764643 -1.764643) to (1.764643 1.764643 1.764643) with tilt (0 0 0) triclinic box = (-1.764643 -1.764643 -1.764643) to (1.764643 1.764643 1.764643) with tilt (0 0 0) triclinic box = (-1.764643 -1.764643 -1.764643) to (1.764643 1.764643 1.764643) with tilt (0 0 0) triclinic box = (-1.764643 -1.764643 -1.764643) to (1.764643 1.764643 1.764643) 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) = 6.027 | 6.027 | 6.027 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 1.5694887e-14 -2.0916403 -43195.405 -43195.405 -43195.405 9.2473459e-11 8.1890043e-11 -1.9479352e-12 -48.234371 -42630.55 -42630.55 -42630.55 9.1264208e-11 8.0819189e-11 -1.9224626e-12 Loop time of 3.3e-07 on 1 procs for 0 steps with 4 atoms 303.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.3e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7650835 -1.764643 -1.764643) to (1.7650835 1.764643 1.764643) with tilt (0 0 0) triclinic box = (-1.7650835 -1.7650835 -1.764643) to (1.7650835 1.7650835 1.764643) with tilt (0 0 0) triclinic box = (-1.7650835 -1.7650835 -1.7650835) to (1.7650835 1.7650835 1.7650835) with tilt (0 0 0) triclinic box = (-1.7650835 -1.7650835 -1.7650835) to (1.7650835 1.7650835 1.7650835) with tilt (0 0 0) triclinic box = (-1.7650835 -1.7650835 -1.7650835) to (1.7650835 1.7650835 1.7650835) with tilt (0 0 0) triclinic box = (-1.7650835 -1.7650835 -1.7650835) to (1.7650835 1.7650835 1.7650835) 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) = 6.027 | 6.027 | 6.027 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 1.8987925e-14 -2.0914142 -44790.628 -44790.628 -44790.628 -2.1663633e-11 -1.3478772e-11 -1.1267925e-11 -48.229158 -44204.913 -44204.913 -44204.913 -2.1380344e-11 -1.3302514e-11 -1.1120577e-11 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.765524 -1.7650835 -1.7650835) to (1.765524 1.7650835 1.7650835) with tilt (0 0 0) triclinic box = (-1.765524 -1.765524 -1.7650835) to (1.765524 1.765524 1.7650835) with tilt (0 0 0) triclinic box = (-1.765524 -1.765524 -1.765524) to (1.765524 1.765524 1.765524) with tilt (0 0 0) triclinic box = (-1.765524 -1.765524 -1.765524) to (1.765524 1.765524 1.765524) with tilt (0 0 0) triclinic box = (-1.765524 -1.765524 -1.765524) to (1.765524 1.765524 1.765524) with tilt (0 0 0) triclinic box = (-1.765524 -1.765524 -1.765524) to (1.765524 1.765524 1.765524) 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) = 6.027 | 6.027 | 6.027 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 1.5749049e-14 -2.0911799 -46375.554 -46375.554 -46375.554 9.8881232e-11 1.0987176e-10 -2.908497e-11 -48.223754 -45769.113 -45769.113 -45769.113 9.7588188e-11 1.08435e-10 -2.8704633e-11 Loop time of 3.81e-07 on 1 procs for 0 steps with 4 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7659645 -1.765524 -1.765524) to (1.7659645 1.765524 1.765524) with tilt (0 0 0) triclinic box = (-1.7659645 -1.7659645 -1.765524) to (1.7659645 1.7659645 1.765524) with tilt (0 0 0) triclinic box = (-1.7659645 -1.7659645 -1.7659645) to (1.7659645 1.7659645 1.7659645) with tilt (0 0 0) triclinic box = (-1.7659645 -1.7659645 -1.7659645) to (1.7659645 1.7659645 1.7659645) with tilt (0 0 0) triclinic box = (-1.7659645 -1.7659645 -1.7659645) to (1.7659645 1.7659645 1.7659645) with tilt (0 0 0) triclinic box = (-1.7659645 -1.7659645 -1.7659645) to (1.7659645 1.7659645 1.7659645) 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) = 6.027 | 6.027 | 6.027 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 1.6638506e-14 -2.0909373 -47950.236 -47950.236 -47950.236 -4.1727844e-11 -2.0659786e-11 8.8588834e-12 -48.21816 -47323.203 -47323.203 -47323.203 -4.118218e-11 -2.0389623e-11 8.7430382e-12 Loop time of 3.2e-07 on 1 procs for 0 steps with 4 atoms 312.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.2e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.766405 -1.7659645 -1.7659645) to (1.766405 1.7659645 1.7659645) with tilt (0 0 0) triclinic box = (-1.766405 -1.766405 -1.7659645) to (1.766405 1.766405 1.7659645) with tilt (0 0 0) triclinic box = (-1.766405 -1.766405 -1.766405) to (1.766405 1.766405 1.766405) with tilt (0 0 0) triclinic box = (-1.766405 -1.766405 -1.766405) to (1.766405 1.766405 1.766405) with tilt (0 0 0) triclinic box = (-1.766405 -1.766405 -1.766405) to (1.766405 1.766405 1.766405) with tilt (0 0 0) triclinic box = (-1.766405 -1.766405 -1.766405) to (1.766405 1.766405 1.766405) 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) = 6.027 | 6.027 | 6.027 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 1.5714145e-14 -2.0906865 -49514.727 -49514.727 -49514.727 -1.0482893e-10 -8.5476835e-11 -2.567387e-11 -48.212377 -48867.236 -48867.236 -48867.236 -1.0345811e-10 -8.4359077e-11 -2.533814e-11 Loop time of 4e-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 | | 4e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7668455 -1.766405 -1.766405) to (1.7668455 1.766405 1.766405) with tilt (0 0 0) triclinic box = (-1.7668455 -1.7668455 -1.766405) to (1.7668455 1.7668455 1.766405) with tilt (0 0 0) triclinic box = (-1.7668455 -1.7668455 -1.7668455) to (1.7668455 1.7668455 1.7668455) with tilt (0 0 0) triclinic box = (-1.7668455 -1.7668455 -1.7668455) to (1.7668455 1.7668455 1.7668455) with tilt (0 0 0) triclinic box = (-1.7668455 -1.7668455 -1.7668455) to (1.7668455 1.7668455 1.7668455) with tilt (0 0 0) triclinic box = (-1.7668455 -1.7668455 -1.7668455) to (1.7668455 1.7668455 1.7668455) 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) = 6.027 | 6.027 | 6.027 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 1.6140218e-14 -2.0904276 -51069.081 -51069.081 -51069.081 -1.1340191e-10 -1.2769157e-10 1.7132705e-11 -48.206406 -50401.264 -50401.264 -50401.264 -1.1191899e-10 -1.2602178e-10 1.6908665e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.767286 -1.7668455 -1.7668455) to (1.767286 1.7668455 1.7668455) with tilt (0 0 0) triclinic box = (-1.767286 -1.767286 -1.7668455) to (1.767286 1.767286 1.7668455) with tilt (0 0 0) triclinic box = (-1.767286 -1.767286 -1.767286) to (1.767286 1.767286 1.767286) with tilt (0 0 0) triclinic box = (-1.767286 -1.767286 -1.767286) to (1.767286 1.767286 1.767286) with tilt (0 0 0) triclinic box = (-1.767286 -1.767286 -1.767286) to (1.767286 1.767286 1.767286) with tilt (0 0 0) triclinic box = (-1.767286 -1.767286 -1.767286) to (1.767286 1.767286 1.767286) 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) = 6.027 | 6.027 | 6.027 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 1.6407416e-14 -2.0901606 -52613.349 -52613.349 -52613.349 -7.2205162e-12 3.0944095e-12 8.1880736e-15 -48.200248 -51925.338 -51925.338 -51925.338 -7.1260954e-12 3.0539447e-12 8.0810003e-15 Loop time of 3.21e-07 on 1 procs for 0 steps with 4 atoms 311.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7677265 -1.767286 -1.767286) to (1.7677265 1.767286 1.767286) with tilt (0 0 0) triclinic box = (-1.7677265 -1.7677265 -1.767286) to (1.7677265 1.7677265 1.767286) with tilt (0 0 0) triclinic box = (-1.7677265 -1.7677265 -1.7677265) to (1.7677265 1.7677265 1.7677265) with tilt (0 0 0) triclinic box = (-1.7677265 -1.7677265 -1.7677265) to (1.7677265 1.7677265 1.7677265) with tilt (0 0 0) triclinic box = (-1.7677265 -1.7677265 -1.7677265) to (1.7677265 1.7677265 1.7677265) with tilt (0 0 0) triclinic box = (-1.7677265 -1.7677265 -1.7677265) to (1.7677265 1.7677265 1.7677265) 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) = 6.027 | 6.027 | 6.027 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 1.4692292e-14 -2.0898855 -54147.585 -54147.585 -54147.585 4.4489374e-13 2.3609028e-11 -4.3200717e-12 -48.193904 -53439.511 -53439.511 -53439.511 4.3907599e-13 2.3300299e-11 -4.2635792e-12 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% 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 | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.768167 -1.7677265 -1.7677265) to (1.768167 1.7677265 1.7677265) with tilt (0 0 0) triclinic box = (-1.768167 -1.768167 -1.7677265) to (1.768167 1.768167 1.7677265) with tilt (0 0 0) triclinic box = (-1.768167 -1.768167 -1.768167) to (1.768167 1.768167 1.768167) with tilt (0 0 0) triclinic box = (-1.768167 -1.768167 -1.768167) to (1.768167 1.768167 1.768167) with tilt (0 0 0) triclinic box = (-1.768167 -1.768167 -1.768167) to (1.768167 1.768167 1.768167) with tilt (0 0 0) triclinic box = (-1.768167 -1.768167 -1.768167) to (1.768167 1.768167 1.768167) 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) = 6.027 | 6.027 | 6.027 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 1.4982359e-14 -2.0896023 -55671.839 -55671.839 -55671.839 -8.0950699e-11 -1.0170132e-10 2.5625809e-11 -48.187375 -54943.834 -54943.834 -54943.834 -7.9892128e-11 -1.003714e-10 2.5290707e-11 Loop time of 3.81e-07 on 1 procs for 0 steps with 4 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7686075 -1.768167 -1.768167) to (1.7686075 1.768167 1.768167) with tilt (0 0 0) triclinic box = (-1.7686075 -1.7686075 -1.768167) to (1.7686075 1.7686075 1.768167) with tilt (0 0 0) triclinic box = (-1.7686075 -1.7686075 -1.7686075) to (1.7686075 1.7686075 1.7686075) with tilt (0 0 0) triclinic box = (-1.7686075 -1.7686075 -1.7686075) to (1.7686075 1.7686075 1.7686075) with tilt (0 0 0) triclinic box = (-1.7686075 -1.7686075 -1.7686075) to (1.7686075 1.7686075 1.7686075) with tilt (0 0 0) triclinic box = (-1.7686075 -1.7686075 -1.7686075) to (1.7686075 1.7686075 1.7686075) 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) = 6.027 | 6.027 | 6.027 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 1.4751268e-14 -2.0893112 -57186.165 -57186.165 -57186.165 3.5834491e-12 -3.3528584e-11 3.192187e-11 -48.180662 -56438.357 -56438.357 -56438.357 3.5365893e-12 -3.309014e-11 3.1504436e-11 Loop time of 3.2e-07 on 1 procs for 0 steps with 4 atoms 312.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.2e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.769048 -1.7686075 -1.7686075) to (1.769048 1.7686075 1.7686075) with tilt (0 0 0) triclinic box = (-1.769048 -1.769048 -1.7686075) to (1.769048 1.769048 1.7686075) with tilt (0 0 0) triclinic box = (-1.769048 -1.769048 -1.769048) to (1.769048 1.769048 1.769048) with tilt (0 0 0) triclinic box = (-1.769048 -1.769048 -1.769048) to (1.769048 1.769048 1.769048) with tilt (0 0 0) triclinic box = (-1.769048 -1.769048 -1.769048) to (1.769048 1.769048 1.769048) with tilt (0 0 0) triclinic box = (-1.769048 -1.769048 -1.769048) to (1.769048 1.769048 1.769048) 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) = 6.027 | 6.027 | 6.027 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 1.4472034e-14 -2.0890122 -58690.614 -58690.614 -58690.614 1.8133467e-12 -3.3408302e-11 1.2384229e-11 -48.173766 -57923.133 -57923.133 -57923.133 1.789634e-12 -3.297143e-11 1.2222284e-11 Loop time of 3.9e-07 on 1 procs for 0 steps with 4 atoms 256.4% 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 | | 3.9e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7694885 -1.769048 -1.769048) to (1.7694885 1.769048 1.769048) with tilt (0 0 0) triclinic box = (-1.7694885 -1.7694885 -1.769048) to (1.7694885 1.7694885 1.769048) with tilt (0 0 0) triclinic box = (-1.7694885 -1.7694885 -1.7694885) to (1.7694885 1.7694885 1.7694885) with tilt (0 0 0) triclinic box = (-1.7694885 -1.7694885 -1.7694885) to (1.7694885 1.7694885 1.7694885) with tilt (0 0 0) triclinic box = (-1.7694885 -1.7694885 -1.7694885) to (1.7694885 1.7694885 1.7694885) with tilt (0 0 0) triclinic box = (-1.7694885 -1.7694885 -1.7694885) to (1.7694885 1.7694885 1.7694885) 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) = 6.027 | 6.027 | 6.027 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 1.6946627e-14 -2.087618 -59870.845 -59870.845 -59870.845 -2.5889981e-12 -9.8774168e-13 -1.9047847e-12 -48.141616 -59087.93 -59087.93 -59087.93 -2.5551424e-12 -9.7482525e-13 -1.8798764e-12 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% 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 | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.769929 -1.7694885 -1.7694885) to (1.769929 1.7694885 1.7694885) with tilt (0 0 0) triclinic box = (-1.769929 -1.769929 -1.7694885) to (1.769929 1.769929 1.7694885) with tilt (0 0 0) triclinic box = (-1.769929 -1.769929 -1.769929) to (1.769929 1.769929 1.769929) with tilt (0 0 0) triclinic box = (-1.769929 -1.769929 -1.769929) to (1.769929 1.769929 1.769929) with tilt (0 0 0) triclinic box = (-1.769929 -1.769929 -1.769929) to (1.769929 1.769929 1.769929) with tilt (0 0 0) triclinic box = (-1.769929 -1.769929 -1.769929) to (1.769929 1.769929 1.769929) 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) = 6.027 | 6.027 | 6.027 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 3.3623648e-14 -2.0873049 -61356.396 -61356.396 -61356.396 7.6232333e-11 5.1278715e-11 1.6293384e-11 -48.134394 -60554.055 -60554.055 -60554.055 7.5235463e-11 5.0608157e-11 1.608032e-11 Loop time of 3.21e-07 on 1 procs for 0 steps with 4 atoms 311.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7703695 -1.769929 -1.769929) to (1.7703695 1.769929 1.769929) with tilt (0 0 0) triclinic box = (-1.7703695 -1.7703695 -1.769929) to (1.7703695 1.7703695 1.769929) with tilt (0 0 0) triclinic box = (-1.7703695 -1.7703695 -1.7703695) to (1.7703695 1.7703695 1.7703695) with tilt (0 0 0) triclinic box = (-1.7703695 -1.7703695 -1.7703695) to (1.7703695 1.7703695 1.7703695) with tilt (0 0 0) triclinic box = (-1.7703695 -1.7703695 -1.7703695) to (1.7703695 1.7703695 1.7703695) with tilt (0 0 0) triclinic box = (-1.7703695 -1.7703695 -1.7703695) to (1.7703695 1.7703695 1.7703695) 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) = 6.027 | 6.027 | 6.027 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 6.4589758e-14 -2.0869839 -62832.222 -62832.222 -62832.222 7.8365188e-13 4.1949303e-11 -2.2706559e-11 -48.126992 -62010.582 -62010.582 -62010.582 7.7340428e-13 4.1400743e-11 -2.2409632e-11 Loop time of 4.01e-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 | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.77081 -1.7703695 -1.7703695) to (1.77081 1.7703695 1.7703695) with tilt (0 0 0) triclinic box = (-1.77081 -1.77081 -1.7703695) to (1.77081 1.77081 1.7703695) with tilt (0 0 0) triclinic box = (-1.77081 -1.77081 -1.77081) to (1.77081 1.77081 1.77081) with tilt (0 0 0) triclinic box = (-1.77081 -1.77081 -1.77081) to (1.77081 1.77081 1.77081) with tilt (0 0 0) triclinic box = (-1.77081 -1.77081 -1.77081) to (1.77081 1.77081 1.77081) with tilt (0 0 0) triclinic box = (-1.77081 -1.77081 -1.77081) to (1.77081 1.77081 1.77081) 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) = 6.027 | 6.027 | 6.027 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 8.8931276e-14 -2.0866552 -64298.372 -64298.372 -64298.372 -5.1517276e-11 -3.7492946e-11 -5.507584e-13 -48.119411 -63457.559 -63457.559 -63457.559 -5.0843599e-11 -3.7002661e-11 -5.4355628e-13 Loop time of 4.4e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 191.04105484322366237 found at scale 0.99524999999999996803 at step number -19 Changing box ... triclinic box = (-1.7536305 -1.77081 -1.77081) to (1.7536305 1.77081 1.77081) with tilt (0 0 0) triclinic box = (-1.7536305 -1.7536305 -1.77081) to (1.7536305 1.7536305 1.77081) with tilt (0 0 0) triclinic box = (-1.7536305 -1.7536305 -1.7536305) to (1.7536305 1.7536305 1.7536305) with tilt (0 0 0) triclinic box = (-1.7536305 -1.7536305 -1.7536305) to (1.7536305 1.7536305 1.7536305) with tilt (0 0 0) triclinic box = (-1.7536305 -1.7536305 -1.7536305) to (1.7536305 1.7536305 1.7536305) with tilt (0 0 0) triclinic box = (-1.7536305 -1.7536305 -1.7536305) to (1.7536305 1.7536305 1.7536305) 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) = 7.152 | 7.152 | 7.152 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 -2.0944635 193.57235 193.57235 193.57235 -1.9792665e-10 -1.7260497e-10 -5.5145981e-12 -48.299476 191.04105 191.04105 191.04105 -1.9533842e-10 -1.7034786e-10 -5.4424852e-12 2 0 -2.0944636 -0.00014769468 -0.0001476949 -0.00014769471 8.4958084e-11 6.8124015e-12 9.9438016e-11 -48.299477 -0.00014576332 -0.00014576353 -0.00014576335 8.384711e-11 6.7233175e-12 9.8137692e-11 Loop time of 0.000335039 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 = -48.2994761999472 -48.2994773680903 -48.299477368091 Force two-norm initial, final = 0.20819365 1.5885898e-07 Force max component initial, final = 0.12020066 9.1717358e-08 Final line search alpha, max atom move = 1 9.1717358e-08 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00016806 | 0.00016806 | 0.00016806 | 0.0 | 50.16 Bond | 9.4e-07 | 9.4e-07 | 9.4e-07 | 0.0 | 0.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.3571e-05 | 4.3571e-05 | 4.3571e-05 | 0.0 | 13.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.72e-07 | 4.72e-07 | 4.72e-07 | 0.0 | 0.14 Other | | 0.000122 | | | 36.41 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 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) = 6.027 | 6.027 | 6.027 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 1.1870342e-13 -2.0944636 -0.00014769467 -0.00014769489 -0.00014769471 9.7022075e-11 1.5540376e-11 9.9080461e-11 -48.299477 -0.0001457633 -0.00014576353 -0.00014576334 9.5753344e-11 1.5337159e-11 9.7784813e-11 3 1.1870342e-13 -2.0944636 -0.00014769468 -0.0001476949 -0.00014769471 8.4958084e-11 6.8124015e-12 9.9438016e-11 -48.299477 -0.00014576332 -0.00014576353 -0.00014576335 8.384711e-11 6.7233175e-12 9.8137692e-11 Loop time of 0.00014407 on 1 procs for 1 steps with 4 atoms 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -48.299477368091 -48.299477368091 -48.299477368091 Force two-norm initial, final = 5.5705328e-12 5.572753e-12 Force max component initial, final = 2.7373659e-12 2.7373659e-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 | 8.7194e-05 | 8.7194e-05 | 8.7194e-05 | 0.0 | 60.52 Bond | 6.61e-07 | 6.61e-07 | 6.61e-07 | 0.0 | 0.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.1207e-05 | 3.1207e-05 | 3.1207e-05 | 0.0 | 21.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.501e-05 | | | 17.36 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (3.50735190042906, 0.0, 0.0) Angstrom Relaxed b = (-9.75341335212419e-17, 3.50735190042906, 0.0) Angstrom Relaxed c = (-6.49892598230891e-17, -2.21135670187754e-17, 3.50735190042906) Angstrom Energy per atom = -2.09446355493425 eV/atom ====================================== 3.50735190042906 3.50735190042906 3.50735190042906 -9.75341335212419e-17 -6.49892598230891e-17 -2.21135670187754e-17 -2.09446355493425 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