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 = (-1.783 -1.783 -1.783) to (1.783 1.783 1.783) 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 = (-1.783 -1.783 -1.783) to (1.783 1.783 1.783) 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 = (-1.774085 -1.783 -1.783) to (1.774085 1.783 1.783) with tilt (0 0 0) triclinic box = (-1.774085 -1.774085 -1.783) to (1.774085 1.774085 1.783) with tilt (0 0 0) triclinic box = (-1.774085 -1.774085 -1.774085) to (1.774085 1.774085 1.774085) with tilt (0 0 0) triclinic box = (-1.774085 -1.774085 -1.774085) to (1.774085 1.774085 1.774085) with tilt (0 0 0) triclinic box = (-1.774085 -1.774085 -1.774085) to (1.774085 1.774085 1.774085) with tilt (0 0 0) triclinic box = (-1.774085 -1.774085 -1.774085) to (1.774085 1.774085 1.774085) 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 3.3893254e-15 -2.2221259 25659.89 25659.89 25659.89 -1.9960394e-10 -2.3833918e-10 -1.8334925e-11 -51.24344 25324.342 25324.342 25324.342 -1.9699377e-10 -2.3522249e-10 -1.8095164e-11 Loop time of 2.434e-06 on 1 procs for 0 steps with 4 atoms 123.3% 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 | | 2.434e-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 = (-1.7745307 -1.774085 -1.774085) to (1.7745307 1.774085 1.774085) with tilt (0 0 0) triclinic box = (-1.7745307 -1.7745307 -1.774085) to (1.7745307 1.7745307 1.774085) with tilt (0 0 0) triclinic box = (-1.7745307 -1.7745307 -1.7745307) to (1.7745307 1.7745307 1.7745307) with tilt (0 0 0) triclinic box = (-1.7745307 -1.7745307 -1.7745307) to (1.7745307 1.7745307 1.7745307) with tilt (0 0 0) triclinic box = (-1.7745307 -1.7745307 -1.7745307) to (1.7745307 1.7745307 1.7745307) with tilt (0 0 0) triclinic box = (-1.7745307 -1.7745307 -1.7745307) to (1.7745307 1.7745307 1.7745307) 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 1.9835257e-14 -2.2222553 23608.396 23608.396 23608.396 -1.4514941e-11 4.359605e-11 -3.4943702e-11 -51.246425 23299.675 23299.675 23299.675 -1.4325133e-11 4.3025956e-11 -3.4486753e-11 Loop time of 8.81e-07 on 1 procs for 0 steps with 4 atoms 227.0% 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 | | 8.81e-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 = (-1.7749765 -1.7745307 -1.7745307) to (1.7749765 1.7745307 1.7745307) with tilt (0 0 0) triclinic box = (-1.7749765 -1.7749765 -1.7745307) to (1.7749765 1.7749765 1.7745307) with tilt (0 0 0) triclinic box = (-1.7749765 -1.7749765 -1.7749765) to (1.7749765 1.7749765 1.7749765) with tilt (0 0 0) triclinic box = (-1.7749765 -1.7749765 -1.7749765) to (1.7749765 1.7749765 1.7749765) with tilt (0 0 0) triclinic box = (-1.7749765 -1.7749765 -1.7749765) to (1.7749765 1.7749765 1.7749765) with tilt (0 0 0) triclinic box = (-1.7749765 -1.7749765 -1.7749765) to (1.7749765 1.7749765 1.7749765) 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 2.19921e-14 -2.2223741 21569.545 21569.545 21569.545 3.2339326e-10 3.3108338e-10 6.0777421e-11 -51.249164 21287.486 21287.486 21287.486 3.1916433e-10 3.2675389e-10 5.998265e-11 Loop time of 8.22e-07 on 1 procs for 0 steps with 4 atoms 121.7% 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 | | 8.22e-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 = (-1.7754222 -1.7749765 -1.7749765) to (1.7754222 1.7749765 1.7749765) with tilt (0 0 0) triclinic box = (-1.7754222 -1.7754222 -1.7749765) to (1.7754222 1.7754222 1.7749765) with tilt (0 0 0) triclinic box = (-1.7754222 -1.7754222 -1.7754222) to (1.7754222 1.7754222 1.7754222) with tilt (0 0 0) triclinic box = (-1.7754222 -1.7754222 -1.7754222) to (1.7754222 1.7754222 1.7754222) with tilt (0 0 0) triclinic box = (-1.7754222 -1.7754222 -1.7754222) to (1.7754222 1.7754222 1.7754222) with tilt (0 0 0) triclinic box = (-1.7754222 -1.7754222 -1.7754222) to (1.7754222 1.7754222 1.7754222) 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 2.2483167e-14 -2.2224822 19543.271 19543.271 19543.271 3.4297502e-10 3.0758322e-10 -1.3371194e-11 -51.251658 19287.709 19287.709 19287.709 3.3849003e-10 3.0356103e-10 -1.3196342e-11 Loop time of 9.82e-07 on 1 procs for 0 steps with 4 atoms 203.7% 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 | | 9.82e-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 = (-1.775868 -1.7754222 -1.7754222) to (1.775868 1.7754222 1.7754222) with tilt (0 0 0) triclinic box = (-1.775868 -1.775868 -1.7754222) to (1.775868 1.775868 1.7754222) with tilt (0 0 0) triclinic box = (-1.775868 -1.775868 -1.775868) to (1.775868 1.775868 1.775868) with tilt (0 0 0) triclinic box = (-1.775868 -1.775868 -1.775868) to (1.775868 1.775868 1.775868) with tilt (0 0 0) triclinic box = (-1.775868 -1.775868 -1.775868) to (1.775868 1.775868 1.775868) with tilt (0 0 0) triclinic box = (-1.775868 -1.775868 -1.775868) to (1.775868 1.775868 1.775868) 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 2.1809153e-14 -2.2225798 17529.509 17529.509 17529.509 4.4226018e-10 3.6725548e-10 5.7041012e-11 -51.253907 17300.281 17300.281 17300.281 4.3647686e-10 3.6245298e-10 5.6295102e-11 Loop time of 6.51e-07 on 1 procs for 0 steps with 4 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = (-1.7763137 -1.775868 -1.775868) to (1.7763137 1.775868 1.775868) with tilt (0 0 0) triclinic box = (-1.7763137 -1.7763137 -1.775868) to (1.7763137 1.7763137 1.775868) with tilt (0 0 0) triclinic box = (-1.7763137 -1.7763137 -1.7763137) to (1.7763137 1.7763137 1.7763137) with tilt (0 0 0) triclinic box = (-1.7763137 -1.7763137 -1.7763137) to (1.7763137 1.7763137 1.7763137) with tilt (0 0 0) triclinic box = (-1.7763137 -1.7763137 -1.7763137) to (1.7763137 1.7763137 1.7763137) with tilt (0 0 0) triclinic box = (-1.7763137 -1.7763137 -1.7763137) to (1.7763137 1.7763137 1.7763137) 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 2.015782e-14 -2.2226668 15528.196 15528.196 15528.196 -5.2502477e-12 -2.6677951e-13 -6.8811643e-13 -51.255914 15325.138 15325.138 15325.138 -5.1815916e-12 -2.6329091e-13 -6.7911811e-13 Loop time of 7.61e-07 on 1 procs for 0 steps with 4 atoms 131.4% 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 | | 7.61e-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 = (-1.7767595 -1.7763137 -1.7763137) to (1.7767595 1.7763137 1.7763137) with tilt (0 0 0) triclinic box = (-1.7767595 -1.7767595 -1.7763137) to (1.7767595 1.7767595 1.7763137) with tilt (0 0 0) triclinic box = (-1.7767595 -1.7767595 -1.7767595) to (1.7767595 1.7767595 1.7767595) with tilt (0 0 0) triclinic box = (-1.7767595 -1.7767595 -1.7767595) to (1.7767595 1.7767595 1.7767595) with tilt (0 0 0) triclinic box = (-1.7767595 -1.7767595 -1.7767595) to (1.7767595 1.7767595 1.7767595) with tilt (0 0 0) triclinic box = (-1.7767595 -1.7767595 -1.7767595) to (1.7767595 1.7767595 1.7767595) 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 1.9180501e-14 -2.2227434 13539.268 13539.268 13539.268 4.1766246e-12 4.4472323e-12 4.7836453e-12 -51.25768 13362.218 13362.218 13362.218 4.122008e-12 4.389077e-12 4.7210909e-12 Loop time of 6.41e-07 on 1 procs for 0 steps with 4 atoms 312.0% 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: 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 = (-1.7772052 -1.7767595 -1.7767595) to (1.7772052 1.7767595 1.7767595) with tilt (0 0 0) triclinic box = (-1.7772052 -1.7772052 -1.7767595) to (1.7772052 1.7772052 1.7767595) with tilt (0 0 0) triclinic box = (-1.7772052 -1.7772052 -1.7772052) to (1.7772052 1.7772052 1.7772052) with tilt (0 0 0) triclinic box = (-1.7772052 -1.7772052 -1.7772052) to (1.7772052 1.7772052 1.7772052) with tilt (0 0 0) triclinic box = (-1.7772052 -1.7772052 -1.7772052) to (1.7772052 1.7772052 1.7772052) with tilt (0 0 0) triclinic box = (-1.7772052 -1.7772052 -1.7772052) to (1.7772052 1.7772052 1.7772052) 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 1.942122e-14 -2.2228095 11562.66 11562.66 11562.66 1.6552891e-10 1.4515467e-10 7.0291648e-12 -51.259205 11411.458 11411.458 11411.458 1.6336434e-10 1.4325652e-10 6.9372463e-12 Loop time of 6.61e-07 on 1 procs for 0 steps with 4 atoms 302.6% 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 | | 6.61e-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 = (-1.777651 -1.7772052 -1.7772052) to (1.777651 1.7772052 1.7772052) with tilt (0 0 0) triclinic box = (-1.777651 -1.777651 -1.7772052) to (1.777651 1.777651 1.7772052) with tilt (0 0 0) triclinic box = (-1.777651 -1.777651 -1.777651) to (1.777651 1.777651 1.777651) with tilt (0 0 0) triclinic box = (-1.777651 -1.777651 -1.777651) to (1.777651 1.777651 1.777651) with tilt (0 0 0) triclinic box = (-1.777651 -1.777651 -1.777651) to (1.777651 1.777651 1.777651) with tilt (0 0 0) triclinic box = (-1.777651 -1.777651 -1.777651) to (1.777651 1.777651 1.777651) 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 4.0209724e-14 -2.2228653 9598.3095 9598.3095 9598.3095 1.0923351e-11 -2.2362296e-11 1.4185874e-11 -51.260492 9472.7949 9472.7949 9472.7949 1.0780509e-11 -2.2069871e-11 1.4000369e-11 Loop time of 7.02e-07 on 1 procs for 0 steps with 4 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = (-1.7780967 -1.777651 -1.777651) to (1.7780967 1.777651 1.777651) with tilt (0 0 0) triclinic box = (-1.7780967 -1.7780967 -1.777651) to (1.7780967 1.7780967 1.777651) with tilt (0 0 0) triclinic box = (-1.7780967 -1.7780967 -1.7780967) to (1.7780967 1.7780967 1.7780967) with tilt (0 0 0) triclinic box = (-1.7780967 -1.7780967 -1.7780967) to (1.7780967 1.7780967 1.7780967) with tilt (0 0 0) triclinic box = (-1.7780967 -1.7780967 -1.7780967) to (1.7780967 1.7780967 1.7780967) with tilt (0 0 0) triclinic box = (-1.7780967 -1.7780967 -1.7780967) to (1.7780967 1.7780967 1.7780967) 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 3.5087221e-14 -2.2229108 7646.1534 7646.1534 7646.1534 -7.8661083e-12 1.0424855e-10 -1.0431956e-10 -51.261541 7546.1667 7546.1667 7546.1667 -7.7632453e-12 1.0288532e-10 -1.029554e-10 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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7785425 -1.7780967 -1.7780967) to (1.7785425 1.7780967 1.7780967) with tilt (0 0 0) triclinic box = (-1.7785425 -1.7785425 -1.7780967) to (1.7785425 1.7785425 1.7780967) with tilt (0 0 0) triclinic box = (-1.7785425 -1.7785425 -1.7785425) to (1.7785425 1.7785425 1.7785425) with tilt (0 0 0) triclinic box = (-1.7785425 -1.7785425 -1.7785425) to (1.7785425 1.7785425 1.7785425) with tilt (0 0 0) triclinic box = (-1.7785425 -1.7785425 -1.7785425) to (1.7785425 1.7785425 1.7785425) with tilt (0 0 0) triclinic box = (-1.7785425 -1.7785425 -1.7785425) to (1.7785425 1.7785425 1.7785425) 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 3.8168426e-14 -2.222946 5706.129 5706.129 5706.129 1.5254978e-10 1.6308851e-10 1.2318167e-12 -51.262354 5631.5115 5631.5115 5631.5115 1.5055493e-10 1.6095585e-10 1.2157085e-12 Loop time of 6.21e-07 on 1 procs for 0 steps with 4 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7789883 -1.7785425 -1.7785425) to (1.7789883 1.7785425 1.7785425) with tilt (0 0 0) triclinic box = (-1.7789883 -1.7789883 -1.7785425) to (1.7789883 1.7789883 1.7785425) with tilt (0 0 0) triclinic box = (-1.7789883 -1.7789883 -1.7789883) to (1.7789883 1.7789883 1.7789883) with tilt (0 0 0) triclinic box = (-1.7789883 -1.7789883 -1.7789883) to (1.7789883 1.7789883 1.7789883) with tilt (0 0 0) triclinic box = (-1.7789883 -1.7789883 -1.7789883) to (1.7789883 1.7789883 1.7789883) with tilt (0 0 0) triclinic box = (-1.7789883 -1.7789883 -1.7789883) to (1.7789883 1.7789883 1.7789883) 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 7.556655e-14 -2.2229711 3778.174 3778.174 3778.174 2.6957649e-10 2.6802785e-10 -2.6634072e-11 -51.262931 3728.7678 3728.7678 3728.7678 2.6605131e-10 2.6452292e-10 -2.6285786e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.779434 -1.7789883 -1.7789883) to (1.779434 1.7789883 1.7789883) with tilt (0 0 0) triclinic box = (-1.779434 -1.779434 -1.7789883) to (1.779434 1.779434 1.7789883) with tilt (0 0 0) triclinic box = (-1.779434 -1.779434 -1.779434) to (1.779434 1.779434 1.779434) with tilt (0 0 0) triclinic box = (-1.779434 -1.779434 -1.779434) to (1.779434 1.779434 1.779434) with tilt (0 0 0) triclinic box = (-1.779434 -1.779434 -1.779434) to (1.779434 1.779434 1.779434) with tilt (0 0 0) triclinic box = (-1.779434 -1.779434 -1.779434) to (1.779434 1.779434 1.779434) 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 9.71735e-14 -2.222986 1862.2261 1862.2261 1862.2261 -1.7998416e-10 -2.7151437e-10 1.1745509e-10 -51.263275 1837.8743 1837.8743 1837.8743 -1.7763055e-10 -2.6796384e-10 1.1591916e-10 Loop time of 7.62e-07 on 1 procs for 0 steps with 4 atoms 131.2% 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 | | 7.62e-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: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7798797 -1.779434 -1.779434) to (1.7798797 1.779434 1.779434) with tilt (0 0 0) triclinic box = (-1.7798797 -1.7798797 -1.779434) to (1.7798797 1.7798797 1.779434) with tilt (0 0 0) triclinic box = (-1.7798797 -1.7798797 -1.7798797) to (1.7798797 1.7798797 1.7798797) with tilt (0 0 0) triclinic box = (-1.7798797 -1.7798797 -1.7798797) to (1.7798797 1.7798797 1.7798797) with tilt (0 0 0) triclinic box = (-1.7798797 -1.7798797 -1.7798797) to (1.7798797 1.7798797 1.7798797) with tilt (0 0 0) triclinic box = (-1.7798797 -1.7798797 -1.7798797) to (1.7798797 1.7798797 1.7798797) 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 8.8353551e-14 -2.2229908 -41.776251 -41.776251 -41.776251 2.4363092e-10 1.3417602e-10 9.4015058e-11 -51.263386 -41.229954 -41.229954 -41.229954 2.4044503e-10 1.3242144e-10 9.2785648e-11 Loop time of 6.51e-07 on 1 procs for 0 steps with 4 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7803255 -1.7798797 -1.7798797) to (1.7803255 1.7798797 1.7798797) with tilt (0 0 0) triclinic box = (-1.7803255 -1.7803255 -1.7798797) to (1.7803255 1.7803255 1.7798797) with tilt (0 0 0) triclinic box = (-1.7803255 -1.7803255 -1.7803255) to (1.7803255 1.7803255 1.7803255) with tilt (0 0 0) triclinic box = (-1.7803255 -1.7803255 -1.7803255) to (1.7803255 1.7803255 1.7803255) with tilt (0 0 0) triclinic box = (-1.7803255 -1.7803255 -1.7803255) to (1.7803255 1.7803255 1.7803255) with tilt (0 0 0) triclinic box = (-1.7803255 -1.7803255 -1.7803255) to (1.7803255 1.7803255 1.7803255) 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 9.5170716e-14 -2.2229855 -1933.8946 -1933.8946 -1933.8946 -1.8277353e-10 -2.3971088e-10 7.6303591e-11 -51.263265 -1908.6056 -1908.6056 -1908.6056 -1.8038345e-10 -2.3657625e-10 7.530579e-11 Loop time of 6.51e-07 on 1 procs for 0 steps with 4 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7807712 -1.7803255 -1.7803255) to (1.7807712 1.7803255 1.7803255) with tilt (0 0 0) triclinic box = (-1.7807712 -1.7807712 -1.7803255) to (1.7807712 1.7807712 1.7803255) with tilt (0 0 0) triclinic box = (-1.7807712 -1.7807712 -1.7807712) to (1.7807712 1.7807712 1.7807712) with tilt (0 0 0) triclinic box = (-1.7807712 -1.7807712 -1.7807712) to (1.7807712 1.7807712 1.7807712) with tilt (0 0 0) triclinic box = (-1.7807712 -1.7807712 -1.7807712) to (1.7807712 1.7807712 1.7807712) with tilt (0 0 0) triclinic box = (-1.7807712 -1.7807712 -1.7807712) to (1.7807712 1.7807712 1.7807712) 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 9.0086728e-14 -2.2229703 -3814.1902 -3814.1902 -3814.1902 -1.2167595e-10 -1.8544086e-10 3.1305538e-11 -51.262914 -3764.3131 -3764.3131 -3764.3131 -1.2008483e-10 -1.830159e-10 3.0896164e-11 Loop time of 7.21e-07 on 1 procs for 0 steps with 4 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.781217 -1.7807712 -1.7807712) to (1.781217 1.7807712 1.7807712) with tilt (0 0 0) triclinic box = (-1.781217 -1.781217 -1.7807712) to (1.781217 1.781217 1.7807712) with tilt (0 0 0) triclinic box = (-1.781217 -1.781217 -1.781217) to (1.781217 1.781217 1.781217) with tilt (0 0 0) triclinic box = (-1.781217 -1.781217 -1.781217) to (1.781217 1.781217 1.781217) with tilt (0 0 0) triclinic box = (-1.781217 -1.781217 -1.781217) to (1.781217 1.781217 1.781217) with tilt (0 0 0) triclinic box = (-1.781217 -1.781217 -1.781217) to (1.781217 1.781217 1.781217) 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 8.0130585e-14 -2.2229452 -5682.7238 -5682.7238 -5682.7238 2.7939306e-10 1.9678202e-10 7.6433001e-11 -51.262334 -5608.4123 -5608.4123 -5608.4123 2.7573951e-10 1.9420876e-10 7.5433507e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7816627 -1.781217 -1.781217) to (1.7816627 1.781217 1.781217) with tilt (0 0 0) triclinic box = (-1.7816627 -1.7816627 -1.781217) to (1.7816627 1.7816627 1.781217) with tilt (0 0 0) triclinic box = (-1.7816627 -1.7816627 -1.7816627) to (1.7816627 1.7816627 1.7816627) with tilt (0 0 0) triclinic box = (-1.7816627 -1.7816627 -1.7816627) to (1.7816627 1.7816627 1.7816627) with tilt (0 0 0) triclinic box = (-1.7816627 -1.7816627 -1.7816627) to (1.7816627 1.7816627 1.7816627) with tilt (0 0 0) triclinic box = (-1.7816627 -1.7816627 -1.7816627) to (1.7816627 1.7816627 1.7816627) 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 8.6119677e-14 -2.2229102 -7539.556 -7539.556 -7539.556 2.721476e-10 2.6022102e-10 -3.4629629e-14 -51.261526 -7440.9632 -7440.9632 -7440.9632 2.685888e-10 2.5681818e-10 -3.4176787e-14 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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7821085 -1.7816627 -1.7816627) to (1.7821085 1.7816627 1.7816627) with tilt (0 0 0) triclinic box = (-1.7821085 -1.7821085 -1.7816627) to (1.7821085 1.7821085 1.7816627) with tilt (0 0 0) triclinic box = (-1.7821085 -1.7821085 -1.7821085) to (1.7821085 1.7821085 1.7821085) with tilt (0 0 0) triclinic box = (-1.7821085 -1.7821085 -1.7821085) to (1.7821085 1.7821085 1.7821085) with tilt (0 0 0) triclinic box = (-1.7821085 -1.7821085 -1.7821085) to (1.7821085 1.7821085 1.7821085) with tilt (0 0 0) triclinic box = (-1.7821085 -1.7821085 -1.7821085) to (1.7821085 1.7821085 1.7821085) 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 9.1550301e-14 -2.2228653 -9384.7469 -9384.7469 -9384.7469 1.3212605e-12 -3.7872365e-11 4.8611475e-11 -51.260492 -9262.0251 -9262.0251 -9262.0251 1.3039828e-12 -3.7377118e-11 4.7975795e-11 Loop time of 6.62e-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 | | 6.62e-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: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7825543 -1.7821085 -1.7821085) to (1.7825543 1.7821085 1.7821085) with tilt (0 0 0) triclinic box = (-1.7825543 -1.7825543 -1.7821085) to (1.7825543 1.7825543 1.7821085) with tilt (0 0 0) triclinic box = (-1.7825543 -1.7825543 -1.7825543) to (1.7825543 1.7825543 1.7825543) with tilt (0 0 0) triclinic box = (-1.7825543 -1.7825543 -1.7825543) to (1.7825543 1.7825543 1.7825543) with tilt (0 0 0) triclinic box = (-1.7825543 -1.7825543 -1.7825543) to (1.7825543 1.7825543 1.7825543) with tilt (0 0 0) triclinic box = (-1.7825543 -1.7825543 -1.7825543) to (1.7825543 1.7825543 1.7825543) 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 8.9200882e-14 -2.2228107 -11218.357 -11218.357 -11218.357 -2.2759573e-10 -1.8676944e-10 -5.8050635e-12 -51.259232 -11071.657 -11071.657 -11071.657 -2.2461952e-10 -1.8432711e-10 -5.7291523e-12 Loop time of 6.41e-07 on 1 procs for 0 steps with 4 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.783 -1.7825543 -1.7825543) to (1.783 1.7825543 1.7825543) with tilt (0 0 0) triclinic box = (-1.783 -1.783 -1.7825543) to (1.783 1.783 1.7825543) with tilt (0 0 0) triclinic box = (-1.783 -1.783 -1.783) to (1.783 1.783 1.783) with tilt (0 0 0) triclinic box = (-1.783 -1.783 -1.783) to (1.783 1.783 1.783) with tilt (0 0 0) triclinic box = (-1.783 -1.783 -1.783) to (1.783 1.783 1.783) with tilt (0 0 0) triclinic box = (-1.783 -1.783 -1.783) to (1.783 1.783 1.783) 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 8.0226873e-14 -2.2227463 -13040.445 -13040.445 -13040.445 7.9314587e-11 7.0861696e-11 1.0102406e-11 -51.257748 -12869.918 -12869.918 -12869.918 7.8277412e-11 6.9935056e-11 9.9702998e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7834458 -1.783 -1.783) to (1.7834458 1.783 1.783) with tilt (0 0 0) triclinic box = (-1.7834458 -1.7834458 -1.783) to (1.7834458 1.7834458 1.783) with tilt (0 0 0) triclinic box = (-1.7834458 -1.7834458 -1.7834458) to (1.7834458 1.7834458 1.7834458) with tilt (0 0 0) triclinic box = (-1.7834458 -1.7834458 -1.7834458) to (1.7834458 1.7834458 1.7834458) with tilt (0 0 0) triclinic box = (-1.7834458 -1.7834458 -1.7834458) to (1.7834458 1.7834458 1.7834458) with tilt (0 0 0) triclinic box = (-1.7834458 -1.7834458 -1.7834458) to (1.7834458 1.7834458 1.7834458) 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 8.7198099e-14 -2.2226723 -14851.071 -14851.071 -14851.071 -1.2895512e-10 -1.6336978e-10 5.6546736e-11 -51.256041 -14656.867 -14656.867 -14656.867 -1.2726881e-10 -1.6123344e-10 5.5807289e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7838915 -1.7834458 -1.7834458) to (1.7838915 1.7834458 1.7834458) with tilt (0 0 0) triclinic box = (-1.7838915 -1.7838915 -1.7834458) to (1.7838915 1.7838915 1.7834458) with tilt (0 0 0) triclinic box = (-1.7838915 -1.7838915 -1.7838915) to (1.7838915 1.7838915 1.7838915) with tilt (0 0 0) triclinic box = (-1.7838915 -1.7838915 -1.7838915) to (1.7838915 1.7838915 1.7838915) with tilt (0 0 0) triclinic box = (-1.7838915 -1.7838915 -1.7838915) to (1.7838915 1.7838915 1.7838915) with tilt (0 0 0) triclinic box = (-1.7838915 -1.7838915 -1.7838915) to (1.7838915 1.7838915 1.7838915) 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 7.7838939e-14 -2.2225886 -16650.294 -16650.294 -16650.294 2.0525739e-10 1.9032719e-10 1.7386671e-11 -51.254112 -16432.562 -16432.562 -16432.562 2.0257329e-10 1.8783833e-10 1.715931e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7843372 -1.7838915 -1.7838915) to (1.7843372 1.7838915 1.7838915) with tilt (0 0 0) triclinic box = (-1.7843372 -1.7843372 -1.7838915) to (1.7843372 1.7843372 1.7838915) with tilt (0 0 0) triclinic box = (-1.7843372 -1.7843372 -1.7843372) to (1.7843372 1.7843372 1.7843372) with tilt (0 0 0) triclinic box = (-1.7843372 -1.7843372 -1.7843372) to (1.7843372 1.7843372 1.7843372) with tilt (0 0 0) triclinic box = (-1.7843372 -1.7843372 -1.7843372) to (1.7843372 1.7843372 1.7843372) with tilt (0 0 0) triclinic box = (-1.7843372 -1.7843372 -1.7843372) to (1.7843372 1.7843372 1.7843372) 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 8.3577683e-14 -2.2224954 -18438.172 -18438.172 -18438.172 7.2753708e-12 5.9046257e-11 -5.076318e-11 -51.251962 -18197.061 -18197.061 -18197.061 7.1802327e-12 5.8274125e-11 -5.0099364e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.784783 -1.7843372 -1.7843372) to (1.784783 1.7843372 1.7843372) with tilt (0 0 0) triclinic box = (-1.784783 -1.784783 -1.7843372) to (1.784783 1.784783 1.7843372) with tilt (0 0 0) triclinic box = (-1.784783 -1.784783 -1.784783) to (1.784783 1.784783 1.784783) with tilt (0 0 0) triclinic box = (-1.784783 -1.784783 -1.784783) to (1.784783 1.784783 1.784783) with tilt (0 0 0) triclinic box = (-1.784783 -1.784783 -1.784783) to (1.784783 1.784783 1.784783) with tilt (0 0 0) triclinic box = (-1.784783 -1.784783 -1.784783) to (1.784783 1.784783 1.784783) 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 7.9649147e-14 -2.2223926 -20214.764 -20214.764 -20214.764 1.8266124e-10 1.5372432e-10 1.2368273e-11 -51.249592 -19950.421 -19950.421 -19950.421 1.8027263e-10 1.517141e-10 1.2206536e-11 Loop time of 7.12e-07 on 1 procs for 0 steps with 4 atoms 280.9% 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 | | 7.12e-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: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7852287 -1.784783 -1.784783) to (1.7852287 1.784783 1.784783) with tilt (0 0 0) triclinic box = (-1.7852287 -1.7852287 -1.784783) to (1.7852287 1.7852287 1.784783) with tilt (0 0 0) triclinic box = (-1.7852287 -1.7852287 -1.7852287) to (1.7852287 1.7852287 1.7852287) with tilt (0 0 0) triclinic box = (-1.7852287 -1.7852287 -1.7852287) to (1.7852287 1.7852287 1.7852287) with tilt (0 0 0) triclinic box = (-1.7852287 -1.7852287 -1.7852287) to (1.7852287 1.7852287 1.7852287) with tilt (0 0 0) triclinic box = (-1.7852287 -1.7852287 -1.7852287) to (1.7852287 1.7852287 1.7852287) 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 8.4347984e-14 -2.2222804 -21980.129 -21980.129 -21980.129 1.2661267e-10 7.7833963e-11 3.5520074e-11 -51.247005 -21692.701 -21692.701 -21692.701 1.2495699e-10 7.6816149e-11 3.5055588e-11 Loop time of 6.01e-07 on 1 procs for 0 steps with 4 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7856745 -1.7852287 -1.7852287) to (1.7856745 1.7852287 1.7852287) with tilt (0 0 0) triclinic box = (-1.7856745 -1.7856745 -1.7852287) to (1.7856745 1.7856745 1.7852287) with tilt (0 0 0) triclinic box = (-1.7856745 -1.7856745 -1.7856745) to (1.7856745 1.7856745 1.7856745) with tilt (0 0 0) triclinic box = (-1.7856745 -1.7856745 -1.7856745) to (1.7856745 1.7856745 1.7856745) with tilt (0 0 0) triclinic box = (-1.7856745 -1.7856745 -1.7856745) to (1.7856745 1.7856745 1.7856745) with tilt (0 0 0) triclinic box = (-1.7856745 -1.7856745 -1.7856745) to (1.7856745 1.7856745 1.7856745) 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 9.2705752e-14 -2.2221588 -23734.324 -23734.324 -23734.324 -3.1430331e-10 -3.4057813e-10 1.5581729e-11 -51.244199 -23423.957 -23423.957 -23423.957 -3.1019325e-10 -3.3612448e-10 1.5377971e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7861202 -1.7856745 -1.7856745) to (1.7861202 1.7856745 1.7856745) with tilt (0 0 0) triclinic box = (-1.7861202 -1.7861202 -1.7856745) to (1.7861202 1.7861202 1.7856745) with tilt (0 0 0) triclinic box = (-1.7861202 -1.7861202 -1.7861202) to (1.7861202 1.7861202 1.7861202) with tilt (0 0 0) triclinic box = (-1.7861202 -1.7861202 -1.7861202) to (1.7861202 1.7861202 1.7861202) with tilt (0 0 0) triclinic box = (-1.7861202 -1.7861202 -1.7861202) to (1.7861202 1.7861202 1.7861202) with tilt (0 0 0) triclinic box = (-1.7861202 -1.7861202 -1.7861202) to (1.7861202 1.7861202 1.7861202) 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 8.2075596e-14 -2.2220278 -25477.407 -25477.407 -25477.407 2.069756e-10 2.3612221e-10 -4.489118e-11 -51.241178 -25144.245 -25144.245 -25144.245 2.0426903e-10 2.330345e-10 -4.430415e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.786566 -1.7861202 -1.7861202) to (1.786566 1.7861202 1.7861202) with tilt (0 0 0) triclinic box = (-1.786566 -1.786566 -1.7861202) to (1.786566 1.786566 1.7861202) with tilt (0 0 0) triclinic box = (-1.786566 -1.786566 -1.786566) to (1.786566 1.786566 1.786566) with tilt (0 0 0) triclinic box = (-1.786566 -1.786566 -1.786566) to (1.786566 1.786566 1.786566) with tilt (0 0 0) triclinic box = (-1.786566 -1.786566 -1.786566) to (1.786566 1.786566 1.786566) with tilt (0 0 0) triclinic box = (-1.786566 -1.786566 -1.786566) to (1.786566 1.786566 1.786566) 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 9.1588816e-14 -2.2218875 -27209.434 -27209.434 -27209.434 -9.4608716e-11 -1.0857206e-10 2.5301909e-11 -51.237942 -26853.624 -26853.624 -26853.624 -9.3371544e-11 -1.0715229e-10 2.4971042e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7870118 -1.786566 -1.786566) to (1.7870118 1.786566 1.786566) with tilt (0 0 0) triclinic box = (-1.7870118 -1.7870118 -1.786566) to (1.7870118 1.7870118 1.786566) with tilt (0 0 0) triclinic box = (-1.7870118 -1.7870118 -1.7870118) to (1.7870118 1.7870118 1.7870118) with tilt (0 0 0) triclinic box = (-1.7870118 -1.7870118 -1.7870118) to (1.7870118 1.7870118 1.7870118) with tilt (0 0 0) triclinic box = (-1.7870118 -1.7870118 -1.7870118) to (1.7870118 1.7870118 1.7870118) with tilt (0 0 0) triclinic box = (-1.7870118 -1.7870118 -1.7870118) to (1.7870118 1.7870118 1.7870118) 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 8.149787e-14 -2.2217378 -28930.464 -28930.464 -28930.464 2.154122e-10 1.8004586e-10 9.931562e-12 -51.234492 -28552.148 -28552.148 -28552.148 2.1259531e-10 1.7769145e-10 9.8016896e-12 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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7874575 -1.7870118 -1.7870118) to (1.7874575 1.7870118 1.7870118) with tilt (0 0 0) triclinic box = (-1.7874575 -1.7874575 -1.7870118) to (1.7874575 1.7874575 1.7870118) with tilt (0 0 0) triclinic box = (-1.7874575 -1.7874575 -1.7874575) to (1.7874575 1.7874575 1.7874575) with tilt (0 0 0) triclinic box = (-1.7874575 -1.7874575 -1.7874575) to (1.7874575 1.7874575 1.7874575) with tilt (0 0 0) triclinic box = (-1.7874575 -1.7874575 -1.7874575) to (1.7874575 1.7874575 1.7874575) with tilt (0 0 0) triclinic box = (-1.7874575 -1.7874575 -1.7874575) to (1.7874575 1.7874575 1.7874575) 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 6.4204607e-14 -2.221579 -30640.553 -30640.553 -30640.553 2.6784214e-11 5.1715896e-11 -1.0813138e-11 -51.23083 -30239.874 -30239.874 -30239.874 2.6433963e-11 5.1039621e-11 -1.0671737e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7879033 -1.7874575 -1.7874575) to (1.7879033 1.7874575 1.7874575) with tilt (0 0 0) triclinic box = (-1.7879033 -1.7879033 -1.7874575) to (1.7879033 1.7879033 1.7874575) with tilt (0 0 0) triclinic box = (-1.7879033 -1.7879033 -1.7879033) to (1.7879033 1.7879033 1.7879033) with tilt (0 0 0) triclinic box = (-1.7879033 -1.7879033 -1.7879033) to (1.7879033 1.7879033 1.7879033) with tilt (0 0 0) triclinic box = (-1.7879033 -1.7879033 -1.7879033) to (1.7879033 1.7879033 1.7879033) with tilt (0 0 0) triclinic box = (-1.7879033 -1.7879033 -1.7879033) to (1.7879033 1.7879033 1.7879033) 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 2.6999058e-14 -2.221411 -32339.757 -32339.757 -32339.757 1.7063527e-10 1.5706998e-10 -3.1777239e-12 -51.226956 -31916.858 -31916.858 -31916.858 1.6840392e-10 1.5501602e-10 -3.1361697e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.788349 -1.7879033 -1.7879033) to (1.788349 1.7879033 1.7879033) with tilt (0 0 0) triclinic box = (-1.788349 -1.788349 -1.7879033) to (1.788349 1.788349 1.7879033) with tilt (0 0 0) triclinic box = (-1.788349 -1.788349 -1.788349) to (1.788349 1.788349 1.788349) with tilt (0 0 0) triclinic box = (-1.788349 -1.788349 -1.788349) to (1.788349 1.788349 1.788349) with tilt (0 0 0) triclinic box = (-1.788349 -1.788349 -1.788349) to (1.788349 1.788349 1.788349) with tilt (0 0 0) triclinic box = (-1.788349 -1.788349 -1.788349) to (1.788349 1.788349 1.788349) 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 1.604393e-14 -2.2212339 -34028.132 -34028.132 -34028.132 9.73374e-11 7.8264896e-11 1.4221241e-11 -51.222871 -33583.155 -33583.155 -33583.155 9.6064545e-11 7.7241447e-11 1.4035273e-11 Loop time of 8.11e-07 on 1 procs for 0 steps with 4 atoms 246.6% 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 | | 8.11e-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: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7887947 -1.788349 -1.788349) to (1.7887947 1.788349 1.788349) with tilt (0 0 0) triclinic box = (-1.7887947 -1.7887947 -1.788349) to (1.7887947 1.7887947 1.788349) with tilt (0 0 0) triclinic box = (-1.7887947 -1.7887947 -1.7887947) to (1.7887947 1.7887947 1.7887947) with tilt (0 0 0) triclinic box = (-1.7887947 -1.7887947 -1.7887947) to (1.7887947 1.7887947 1.7887947) with tilt (0 0 0) triclinic box = (-1.7887947 -1.7887947 -1.7887947) to (1.7887947 1.7887947 1.7887947) with tilt (0 0 0) triclinic box = (-1.7887947 -1.7887947 -1.7887947) to (1.7887947 1.7887947 1.7887947) 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 1.786136e-14 -2.2210477 -35705.735 -35705.735 -35705.735 2.1444035e-10 2.1467789e-10 -3.0795362e-12 -51.218577 -35238.821 -35238.821 -35238.821 2.1163617e-10 2.1187061e-10 -3.039266e-12 Loop time of 6.31e-07 on 1 procs for 0 steps with 4 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7892405 -1.7887947 -1.7887947) to (1.7892405 1.7887947 1.7887947) with tilt (0 0 0) triclinic box = (-1.7892405 -1.7892405 -1.7887947) to (1.7892405 1.7892405 1.7887947) with tilt (0 0 0) triclinic box = (-1.7892405 -1.7892405 -1.7892405) to (1.7892405 1.7892405 1.7892405) with tilt (0 0 0) triclinic box = (-1.7892405 -1.7892405 -1.7892405) to (1.7892405 1.7892405 1.7892405) with tilt (0 0 0) triclinic box = (-1.7892405 -1.7892405 -1.7892405) to (1.7892405 1.7892405 1.7892405) with tilt (0 0 0) triclinic box = (-1.7892405 -1.7892405 -1.7892405) to (1.7892405 1.7892405 1.7892405) 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 1.7832473e-14 -2.2208525 -37372.621 -37372.621 -37372.621 -6.6551129e-11 -5.3426853e-11 8.5215744e-13 -51.214075 -36883.909 -36883.909 -36883.909 -6.5680858e-11 -5.2728204e-11 8.4101401e-13 Loop time of 7.21e-07 on 1 procs for 0 steps with 4 atoms 277.4% 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 | | 7.21e-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: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7896862 -1.7892405 -1.7892405) to (1.7896862 1.7892405 1.7892405) with tilt (0 0 0) triclinic box = (-1.7896862 -1.7896862 -1.7892405) to (1.7896862 1.7896862 1.7892405) with tilt (0 0 0) triclinic box = (-1.7896862 -1.7896862 -1.7896862) to (1.7896862 1.7896862 1.7896862) with tilt (0 0 0) triclinic box = (-1.7896862 -1.7896862 -1.7896862) to (1.7896862 1.7896862 1.7896862) with tilt (0 0 0) triclinic box = (-1.7896862 -1.7896862 -1.7896862) to (1.7896862 1.7896862 1.7896862) with tilt (0 0 0) triclinic box = (-1.7896862 -1.7896862 -1.7896862) to (1.7896862 1.7896862 1.7896862) 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 1.5251964e-14 -2.2206483 -39028.845 -39028.845 -39028.845 -2.0648067e-11 -1.4814886e-11 3.5159402e-11 -51.209366 -38518.476 -38518.476 -38518.476 -2.0378058e-11 -1.4621156e-11 3.4699632e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.790132 -1.7896862 -1.7896862) to (1.790132 1.7896862 1.7896862) with tilt (0 0 0) triclinic box = (-1.790132 -1.790132 -1.7896862) to (1.790132 1.790132 1.7896862) with tilt (0 0 0) triclinic box = (-1.790132 -1.790132 -1.790132) to (1.790132 1.790132 1.790132) with tilt (0 0 0) triclinic box = (-1.790132 -1.790132 -1.790132) to (1.790132 1.790132 1.790132) with tilt (0 0 0) triclinic box = (-1.790132 -1.790132 -1.790132) to (1.790132 1.790132 1.790132) with tilt (0 0 0) triclinic box = (-1.790132 -1.790132 -1.790132) to (1.790132 1.790132 1.790132) 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 1.504976e-14 -2.2204352 -40674.463 -40674.463 -40674.463 2.2073078e-10 1.8217867e-10 1.3757286e-11 -51.204451 -40142.574 -40142.574 -40142.574 2.1784434e-10 1.7979636e-10 1.3577386e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7905777 -1.790132 -1.790132) to (1.7905777 1.790132 1.790132) with tilt (0 0 0) triclinic box = (-1.7905777 -1.7905777 -1.790132) to (1.7905777 1.7905777 1.790132) with tilt (0 0 0) triclinic box = (-1.7905777 -1.7905777 -1.7905777) to (1.7905777 1.7905777 1.7905777) with tilt (0 0 0) triclinic box = (-1.7905777 -1.7905777 -1.7905777) to (1.7905777 1.7905777 1.7905777) with tilt (0 0 0) triclinic box = (-1.7905777 -1.7905777 -1.7905777) to (1.7905777 1.7905777 1.7905777) with tilt (0 0 0) triclinic box = (-1.7905777 -1.7905777 -1.7905777) to (1.7905777 1.7905777 1.7905777) 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 1.6171511e-14 -2.2202131 -42309.529 -42309.529 -42309.529 2.1635737e-10 2.2075721e-10 -1.1538727e-11 -51.199332 -41756.259 -41756.259 -41756.259 2.1352812e-10 2.1787043e-10 -1.1387838e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7910235 -1.7905777 -1.7905777) to (1.7910235 1.7905777 1.7905777) with tilt (0 0 0) triclinic box = (-1.7910235 -1.7910235 -1.7905777) to (1.7910235 1.7910235 1.7905777) with tilt (0 0 0) triclinic box = (-1.7910235 -1.7910235 -1.7910235) to (1.7910235 1.7910235 1.7910235) with tilt (0 0 0) triclinic box = (-1.7910235 -1.7910235 -1.7910235) to (1.7910235 1.7910235 1.7910235) with tilt (0 0 0) triclinic box = (-1.7910235 -1.7910235 -1.7910235) to (1.7910235 1.7910235 1.7910235) with tilt (0 0 0) triclinic box = (-1.7910235 -1.7910235 -1.7910235) to (1.7910235 1.7910235 1.7910235) 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 -2.2199823 -43934.098 -43934.098 -43934.098 -2.2276432e-10 -1.6522061e-10 -2.7266347e-11 -51.194008 -43359.584 -43359.584 -43359.584 -2.1985129e-10 -1.6306006e-10 -2.6909792e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7914693 -1.7910235 -1.7910235) to (1.7914693 1.7910235 1.7910235) with tilt (0 0 0) triclinic box = (-1.7914693 -1.7914693 -1.7910235) to (1.7914693 1.7914693 1.7910235) with tilt (0 0 0) triclinic box = (-1.7914693 -1.7914693 -1.7914693) to (1.7914693 1.7914693 1.7914693) with tilt (0 0 0) triclinic box = (-1.7914693 -1.7914693 -1.7914693) to (1.7914693 1.7914693 1.7914693) with tilt (0 0 0) triclinic box = (-1.7914693 -1.7914693 -1.7914693) to (1.7914693 1.7914693 1.7914693) with tilt (0 0 0) triclinic box = (-1.7914693 -1.7914693 -1.7914693) to (1.7914693 1.7914693 1.7914693) 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 1.6426674e-14 -2.2197426 -45548.224 -45548.224 -45548.224 1.2755643e-10 1.3440691e-10 -3.8322055e-12 -51.188482 -44952.602 -44952.602 -44952.602 1.2588841e-10 1.3264931e-10 -3.7820928e-12 Loop time of 7.21e-07 on 1 procs for 0 steps with 4 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.791915 -1.7914693 -1.7914693) to (1.791915 1.7914693 1.7914693) with tilt (0 0 0) triclinic box = (-1.791915 -1.791915 -1.7914693) to (1.791915 1.791915 1.7914693) with tilt (0 0 0) triclinic box = (-1.791915 -1.791915 -1.791915) to (1.791915 1.791915 1.791915) with tilt (0 0 0) triclinic box = (-1.791915 -1.791915 -1.791915) to (1.791915 1.791915 1.791915) with tilt (0 0 0) triclinic box = (-1.791915 -1.791915 -1.791915) to (1.791915 1.791915 1.791915) with tilt (0 0 0) triclinic box = (-1.791915 -1.791915 -1.791915) to (1.791915 1.791915 1.791915) 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 1.7919132e-14 -2.2194943 -47151.961 -47151.961 -47151.961 1.6084924e-10 1.4850794e-10 2.5213464e-11 -51.182754 -46535.368 -46535.368 -46535.368 1.5874586e-10 1.4656595e-10 2.4883754e-11 Loop time of 6.21e-07 on 1 procs for 0 steps with 4 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 41.229954447287980202 found at scale 0.99824999999999997069 at step number -7 Changing box ... triclinic box = (-1.7798797 -1.791915 -1.791915) to (1.7798797 1.791915 1.791915) with tilt (0 0 0) triclinic box = (-1.7798797 -1.7798797 -1.791915) to (1.7798797 1.7798797 1.791915) with tilt (0 0 0) triclinic box = (-1.7798797 -1.7798797 -1.7798797) to (1.7798797 1.7798797 1.7798797) with tilt (0 0 0) triclinic box = (-1.7798797 -1.7798797 -1.7798797) to (1.7798797 1.7798797 1.7798797) with tilt (0 0 0) triclinic box = (-1.7798797 -1.7798797 -1.7798797) to (1.7798797 1.7798797 1.7798797) with tilt (0 0 0) triclinic box = (-1.7798797 -1.7798797 -1.7798797) to (1.7798797 1.7798797 1.7798797) 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 -2.2229908 -41.776251 -41.776251 -41.776251 2.511755e-10 1.4793595e-10 1.0356953e-10 -51.263386 -41.229954 -41.229954 -41.229954 2.4789095e-10 1.4600143e-10 1.0221517e-10 2 0 -2.2229908 -1.1700041e-05 -1.1700092e-05 -1.170011e-05 -7.1663704e-11 -4.9172525e-11 1.547283e-11 -51.263386 -1.1547042e-05 -1.1547093e-05 -1.1547111e-05 -7.0726577e-11 -4.8529509e-11 1.5270496e-11 Loop time of 0.000373642 on 1 procs for 2 steps with 4 atoms 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -51.2633855137069 -51.2633855697705 -51.2633855697704 Force two-norm initial, final = 0.04697982 1.3157275e-08 Force max component initial, final = 0.027123811 7.5963753e-09 Final line search alpha, max atom move = 1 7.5963753e-09 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00017247 | 0.00017247 | 0.00017247 | 0.0 | 46.16 Bond | 1.092e-06 | 1.092e-06 | 1.092e-06 | 0.0 | 0.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.0636e-05 | 5.0636e-05 | 5.0636e-05 | 0.0 | 13.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.71e-07 | 8.71e-07 | 8.71e-07 | 0.0 | 0.23 Other | | 0.0001486 | | | 39.76 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: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 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 1.8761649e-14 -2.2229908 -1.1699969e-05 -1.1699961e-05 -1.1700007e-05 1.7695095e-10 1.729585e-10 1.9663666e-11 -51.263386 -1.1546972e-05 -1.1546963e-05 -1.1547009e-05 1.7463701e-10 1.7069677e-10 1.940653e-11 3 1.6965884e-14 -2.2229908 -1.1699997e-05 -1.1700036e-05 -1.1700072e-05 -1.1203173e-11 -2.7440159e-12 2.3435018e-11 -51.263386 -1.1546999e-05 -1.1547038e-05 -1.1547073e-05 -1.1056672e-11 -2.7081332e-12 2.3128565e-11 Loop time of 0.000194736 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 = -51.2633855697704 -51.2633855697704 -51.2633855697704 Force two-norm initial, final = 1.3373214e-12 1.3145507e-12 Force max component initial, final = 4.3265391e-13 3.9124259e-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 | 9.1202e-05 | 9.1202e-05 | 9.1202e-05 | 0.0 | 46.83 Bond | 9.22e-07 | 9.22e-07 | 9.22e-07 | 0.0 | 0.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.9759e-05 | 6.9759e-05 | 6.9759e-05 | 0.0 | 35.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.285e-05 | | | 16.87 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: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (3.55973987936392, 0.0, 0.0) Angstrom Relaxed b = (7.6400861172232e-17, 3.55973987936392, 0.0) Angstrom Relaxed c = (1.73809270323347e-17, 1.02085135069045e-16, 3.55973987936392) Angstrom Energy per atom = -2.22299077814369 eV/atom ====================================== 3.55973987936392 3.55973987936392 3.55973987936392 7.6400861172232e-17 1.73809270323347e-17 1.02085135069045e-16 -2.22299077814369 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