model name: Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001 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_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # ============================================================== Input datafile = input0.dat ============================================================== Reading data file ... orthogonal box = (-1.962 -1.962 -1.962) to (1.962 1.962 1.962) 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 = (-1.962 -1.962 -1.962) to (1.962 1.962 1.962) 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 = (-1.95219 -1.962 -1.962) to (1.95219 1.962 1.962) with tilt (0 0 0) triclinic box = (-1.95219 -1.95219 -1.962) to (1.95219 1.95219 1.962) with tilt (0 0 0) triclinic box = (-1.95219 -1.95219 -1.95219) to (1.95219 1.95219 1.95219) with tilt (0 0 0) triclinic box = (-1.95219 -1.95219 -1.95219) to (1.95219 1.95219 1.95219) with tilt (0 0 0) triclinic box = (-1.95219 -1.95219 -1.95219) to (1.95219 1.95219 1.95219) with tilt (0 0 0) triclinic box = (-1.95219 -1.95219 -1.95219) to (1.95219 1.95219 1.95219) 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_039297821658_001#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 sixthpower/sixthpower 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/class2, 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 2.1298829e-14 -2.6343192 4906.0122 4906.0122 4906.0122 1.4675308e-10 1.3506169e-10 5.3308887e-11 -60.748844 4841.8575 4841.8575 4841.8575 1.4483403e-10 1.3329552e-10 5.2611781e-11 Loop time of 1.553e-06 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.553e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9526805 -1.95219 -1.95219) to (1.9526805 1.95219 1.95219) with tilt (0 0 0) triclinic box = (-1.9526805 -1.9526805 -1.95219) to (1.9526805 1.9526805 1.95219) with tilt (0 0 0) triclinic box = (-1.9526805 -1.9526805 -1.9526805) to (1.9526805 1.9526805 1.9526805) with tilt (0 0 0) triclinic box = (-1.9526805 -1.9526805 -1.9526805) to (1.9526805 1.9526805 1.9526805) with tilt (0 0 0) triclinic box = (-1.9526805 -1.9526805 -1.9526805) to (1.9526805 1.9526805 1.9526805) with tilt (0 0 0) triclinic box = (-1.9526805 -1.9526805 -1.9526805) to (1.9526805 1.9526805 1.9526805) 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 sixthpower/sixthpower 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 2.3070522e-14 -2.634349 3604.5705 3604.5705 3604.5705 1.5257468e-10 1.8291534e-10 -5.4842951e-11 -60.749531 3557.4345 3557.4345 3557.4345 1.5057951e-10 1.805234e-10 -5.4125784e-11 Loop time of 4.31e-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 | | 4.31e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.953171 -1.9526805 -1.9526805) to (1.953171 1.9526805 1.9526805) with tilt (0 0 0) triclinic box = (-1.953171 -1.953171 -1.9526805) to (1.953171 1.953171 1.9526805) with tilt (0 0 0) triclinic box = (-1.953171 -1.953171 -1.953171) to (1.953171 1.953171 1.953171) with tilt (0 0 0) triclinic box = (-1.953171 -1.953171 -1.953171) to (1.953171 1.953171 1.953171) with tilt (0 0 0) triclinic box = (-1.953171 -1.953171 -1.953171) to (1.953171 1.953171 1.953171) with tilt (0 0 0) triclinic box = (-1.953171 -1.953171 -1.953171) to (1.953171 1.953171 1.953171) 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 sixthpower/sixthpower 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 3.135126e-14 -2.6343697 2310.2767 2310.2767 2310.2767 -1.9431938e-11 8.4411733e-12 1.2309342e-11 -60.750008 2280.0658 2280.0658 2280.0658 -1.9177832e-11 8.3307903e-12 1.2148376e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9536615 -1.953171 -1.953171) to (1.9536615 1.953171 1.953171) with tilt (0 0 0) triclinic box = (-1.9536615 -1.9536615 -1.953171) to (1.9536615 1.9536615 1.953171) with tilt (0 0 0) triclinic box = (-1.9536615 -1.9536615 -1.9536615) to (1.9536615 1.9536615 1.9536615) with tilt (0 0 0) triclinic box = (-1.9536615 -1.9536615 -1.9536615) to (1.9536615 1.9536615 1.9536615) with tilt (0 0 0) triclinic box = (-1.9536615 -1.9536615 -1.9536615) to (1.9536615 1.9536615 1.9536615) with tilt (0 0 0) triclinic box = (-1.9536615 -1.9536615 -1.9536615) to (1.9536615 1.9536615 1.9536615) 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 sixthpower/sixthpower 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 2.3147552e-14 -2.6343814 1023.0982 1023.0982 1023.0982 3.8886709e-11 7.0629699e-11 -3.419695e-11 -60.750278 1009.7194 1009.7194 1009.7194 3.8378198e-11 6.9706093e-11 -3.3749766e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.954152 -1.9536615 -1.9536615) to (1.954152 1.9536615 1.9536615) with tilt (0 0 0) triclinic box = (-1.954152 -1.954152 -1.9536615) to (1.954152 1.954152 1.9536615) with tilt (0 0 0) triclinic box = (-1.954152 -1.954152 -1.954152) to (1.954152 1.954152 1.954152) with tilt (0 0 0) triclinic box = (-1.954152 -1.954152 -1.954152) to (1.954152 1.954152 1.954152) with tilt (0 0 0) triclinic box = (-1.954152 -1.954152 -1.954152) to (1.954152 1.954152 1.954152) with tilt (0 0 0) triclinic box = (-1.954152 -1.954152 -1.954152) to (1.954152 1.954152 1.954152) 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 sixthpower/sixthpower 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 4.0902995e-14 -2.634384 -256.99709 -256.99709 -256.99709 -3.4819533e-11 -3.0098207e-11 9.0097635e-11 -60.75034 -253.6364 -253.6364 -253.6364 -3.4364207e-11 -2.9704621e-11 8.8919452e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9546425 -1.954152 -1.954152) to (1.9546425 1.954152 1.954152) with tilt (0 0 0) triclinic box = (-1.9546425 -1.9546425 -1.954152) to (1.9546425 1.9546425 1.954152) with tilt (0 0 0) triclinic box = (-1.9546425 -1.9546425 -1.9546425) to (1.9546425 1.9546425 1.9546425) with tilt (0 0 0) triclinic box = (-1.9546425 -1.9546425 -1.9546425) to (1.9546425 1.9546425 1.9546425) with tilt (0 0 0) triclinic box = (-1.9546425 -1.9546425 -1.9546425) to (1.9546425 1.9546425 1.9546425) with tilt (0 0 0) triclinic box = (-1.9546425 -1.9546425 -1.9546425) to (1.9546425 1.9546425 1.9546425) 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 sixthpower/sixthpower 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 6.9827806e-14 -2.6343778 -1530.0413 -1530.0413 -1530.0413 -5.4193476e-11 -1.7477099e-11 -3.1954657e-11 -60.750195 -1510.0334 -1510.0334 -1510.0334 -5.3484803e-11 -1.7248555e-11 -3.1536794e-11 Loop time of 4.51e-07 on 1 procs for 0 steps with 4 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.955133 -1.9546425 -1.9546425) to (1.955133 1.9546425 1.9546425) with tilt (0 0 0) triclinic box = (-1.955133 -1.955133 -1.9546425) to (1.955133 1.955133 1.9546425) with tilt (0 0 0) triclinic box = (-1.955133 -1.955133 -1.955133) to (1.955133 1.955133 1.955133) with tilt (0 0 0) triclinic box = (-1.955133 -1.955133 -1.955133) to (1.955133 1.955133 1.955133) with tilt (0 0 0) triclinic box = (-1.955133 -1.955133 -1.955133) to (1.955133 1.955133 1.955133) with tilt (0 0 0) triclinic box = (-1.955133 -1.955133 -1.955133) to (1.955133 1.955133 1.955133) 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 sixthpower/sixthpower 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 8.0573508e-14 -2.6343626 -2796.0665 -2796.0665 -2796.0665 -7.6187629e-12 -2.063955e-11 -6.8973349e-11 -60.749845 -2759.5031 -2759.5031 -2759.5031 -7.5191343e-12 -2.0369652e-11 -6.8071402e-11 Loop time of 4.51e-07 on 1 procs for 0 steps with 4 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9556235 -1.955133 -1.955133) to (1.9556235 1.955133 1.955133) with tilt (0 0 0) triclinic box = (-1.9556235 -1.9556235 -1.955133) to (1.9556235 1.9556235 1.955133) with tilt (0 0 0) triclinic box = (-1.9556235 -1.9556235 -1.9556235) to (1.9556235 1.9556235 1.9556235) with tilt (0 0 0) triclinic box = (-1.9556235 -1.9556235 -1.9556235) to (1.9556235 1.9556235 1.9556235) with tilt (0 0 0) triclinic box = (-1.9556235 -1.9556235 -1.9556235) to (1.9556235 1.9556235 1.9556235) with tilt (0 0 0) triclinic box = (-1.9556235 -1.9556235 -1.9556235) to (1.9556235 1.9556235 1.9556235) 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 sixthpower/sixthpower 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 7.3640797e-14 -2.6343385 -4055.1043 -4055.1043 -4055.1043 -1.2263796e-10 -5.2594479e-11 -5.2267188e-11 -60.74929 -4002.0768 -4002.0768 -4002.0768 -1.2103426e-10 -5.1906715e-11 -5.1583704e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.956114 -1.9556235 -1.9556235) to (1.956114 1.9556235 1.9556235) with tilt (0 0 0) triclinic box = (-1.956114 -1.956114 -1.9556235) to (1.956114 1.956114 1.9556235) with tilt (0 0 0) triclinic box = (-1.956114 -1.956114 -1.956114) to (1.956114 1.956114 1.956114) with tilt (0 0 0) triclinic box = (-1.956114 -1.956114 -1.956114) to (1.956114 1.956114 1.956114) with tilt (0 0 0) triclinic box = (-1.956114 -1.956114 -1.956114) to (1.956114 1.956114 1.956114) with tilt (0 0 0) triclinic box = (-1.956114 -1.956114 -1.956114) to (1.956114 1.956114 1.956114) 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 sixthpower/sixthpower 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 7.8185574e-14 -2.6343056 -5307.1865 -5307.1865 -5307.1865 2.6562211e-12 2.678027e-11 3.1029174e-11 -60.748531 -5237.7859 -5237.7859 -5237.7859 2.6214864e-12 2.6430072e-11 3.0623413e-11 Loop time of 4.31e-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 | | 4.31e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9566045 -1.956114 -1.956114) to (1.9566045 1.956114 1.956114) with tilt (0 0 0) triclinic box = (-1.9566045 -1.9566045 -1.956114) to (1.9566045 1.9566045 1.956114) with tilt (0 0 0) triclinic box = (-1.9566045 -1.9566045 -1.9566045) to (1.9566045 1.9566045 1.9566045) with tilt (0 0 0) triclinic box = (-1.9566045 -1.9566045 -1.9566045) to (1.9566045 1.9566045 1.9566045) with tilt (0 0 0) triclinic box = (-1.9566045 -1.9566045 -1.9566045) to (1.9566045 1.9566045 1.9566045) with tilt (0 0 0) triclinic box = (-1.9566045 -1.9566045 -1.9566045) to (1.9566045 1.9566045 1.9566045) 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 sixthpower/sixthpower 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 5.7965167e-14 -2.6342639 -6552.3446 -6552.3446 -6552.3446 -6.6670261e-12 2.6403113e-11 6.7900705e-11 -60.74757 -6466.6614 -6466.6614 -6466.6614 -6.5798432e-12 2.6057846e-11 6.7012786e-11 Loop time of 4.31e-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 | | 4.31e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.957095 -1.9566045 -1.9566045) to (1.957095 1.9566045 1.9566045) with tilt (0 0 0) triclinic box = (-1.957095 -1.957095 -1.9566045) to (1.957095 1.957095 1.9566045) with tilt (0 0 0) triclinic box = (-1.957095 -1.957095 -1.957095) to (1.957095 1.957095 1.957095) with tilt (0 0 0) triclinic box = (-1.957095 -1.957095 -1.957095) to (1.957095 1.957095 1.957095) with tilt (0 0 0) triclinic box = (-1.957095 -1.957095 -1.957095) to (1.957095 1.957095 1.957095) with tilt (0 0 0) triclinic box = (-1.957095 -1.957095 -1.957095) to (1.957095 1.957095 1.957095) 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 sixthpower/sixthpower 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 4.9260763e-14 -2.6342135 -7790.61 -7790.61 -7790.61 1.3168279e-11 -8.187108e-12 -1.6451936e-11 -60.746406 -7688.7343 -7688.7343 -7688.7343 1.2996081e-11 -8.0800474e-12 -1.6236798e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9575855 -1.957095 -1.957095) to (1.9575855 1.957095 1.957095) with tilt (0 0 0) triclinic box = (-1.9575855 -1.9575855 -1.957095) to (1.9575855 1.9575855 1.957095) with tilt (0 0 0) triclinic box = (-1.9575855 -1.9575855 -1.9575855) to (1.9575855 1.9575855 1.9575855) with tilt (0 0 0) triclinic box = (-1.9575855 -1.9575855 -1.9575855) to (1.9575855 1.9575855 1.9575855) with tilt (0 0 0) triclinic box = (-1.9575855 -1.9575855 -1.9575855) to (1.9575855 1.9575855 1.9575855) with tilt (0 0 0) triclinic box = (-1.9575855 -1.9575855 -1.9575855) to (1.9575855 1.9575855 1.9575855) 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 sixthpower/sixthpower 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 6.1518182e-14 -2.6341543 -9022.014 -9022.014 -9022.014 1.5370789e-10 1.8113269e-10 -5.0202349e-11 -60.745042 -8904.0355 -8904.0355 -8904.0355 1.5169789e-10 1.7876406e-10 -4.9545866e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.958076 -1.9575855 -1.9575855) to (1.958076 1.9575855 1.9575855) with tilt (0 0 0) triclinic box = (-1.958076 -1.958076 -1.9575855) to (1.958076 1.958076 1.9575855) with tilt (0 0 0) triclinic box = (-1.958076 -1.958076 -1.958076) to (1.958076 1.958076 1.958076) with tilt (0 0 0) triclinic box = (-1.958076 -1.958076 -1.958076) to (1.958076 1.958076 1.958076) with tilt (0 0 0) triclinic box = (-1.958076 -1.958076 -1.958076) to (1.958076 1.958076 1.958076) with tilt (0 0 0) triclinic box = (-1.958076 -1.958076 -1.958076) to (1.958076 1.958076 1.958076) 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 sixthpower/sixthpower 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 6.4320152e-14 -2.6340865 -10246.588 -10246.588 -10246.588 1.1515073e-10 9.9470974e-11 -4.523205e-12 -60.743478 -10112.596 -10112.596 -10112.596 1.1364493e-10 9.8170218e-11 -4.4640562e-12 Loop time of 4.31e-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 | | 4.31e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9585665 -1.958076 -1.958076) to (1.9585665 1.958076 1.958076) with tilt (0 0 0) triclinic box = (-1.9585665 -1.9585665 -1.958076) to (1.9585665 1.9585665 1.958076) with tilt (0 0 0) triclinic box = (-1.9585665 -1.9585665 -1.9585665) to (1.9585665 1.9585665 1.9585665) with tilt (0 0 0) triclinic box = (-1.9585665 -1.9585665 -1.9585665) to (1.9585665 1.9585665 1.9585665) with tilt (0 0 0) triclinic box = (-1.9585665 -1.9585665 -1.9585665) to (1.9585665 1.9585665 1.9585665) with tilt (0 0 0) triclinic box = (-1.9585665 -1.9585665 -1.9585665) to (1.9585665 1.9585665 1.9585665) 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 sixthpower/sixthpower 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 6.5295065e-14 -2.63401 -11464.362 -11464.362 -11464.362 1.1508199e-10 1.711293e-10 -4.2703558e-11 -60.741714 -11314.446 -11314.446 -11314.446 1.135771e-10 1.6889148e-10 -4.2145135e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.959057 -1.9585665 -1.9585665) to (1.959057 1.9585665 1.9585665) with tilt (0 0 0) triclinic box = (-1.959057 -1.959057 -1.9585665) to (1.959057 1.959057 1.9585665) with tilt (0 0 0) triclinic box = (-1.959057 -1.959057 -1.959057) to (1.959057 1.959057 1.959057) with tilt (0 0 0) triclinic box = (-1.959057 -1.959057 -1.959057) to (1.959057 1.959057 1.959057) with tilt (0 0 0) triclinic box = (-1.959057 -1.959057 -1.959057) to (1.959057 1.959057 1.959057) with tilt (0 0 0) triclinic box = (-1.959057 -1.959057 -1.959057) to (1.959057 1.959057 1.959057) 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 sixthpower/sixthpower 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 7.51814e-14 -2.6339249 -12675.368 -12675.368 -12675.368 2.0486984e-11 4.5359464e-11 9.9785886e-13 -60.739752 -12509.615 -12509.615 -12509.615 2.0219081e-11 4.4766311e-11 9.8481013e-13 Loop time of 4.21e-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 | | 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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9595475 -1.959057 -1.959057) to (1.9595475 1.959057 1.959057) with tilt (0 0 0) triclinic box = (-1.9595475 -1.9595475 -1.959057) to (1.9595475 1.9595475 1.959057) with tilt (0 0 0) triclinic box = (-1.9595475 -1.9595475 -1.9595475) to (1.9595475 1.9595475 1.9595475) with tilt (0 0 0) triclinic box = (-1.9595475 -1.9595475 -1.9595475) to (1.9595475 1.9595475 1.9595475) with tilt (0 0 0) triclinic box = (-1.9595475 -1.9595475 -1.9595475) to (1.9595475 1.9595475 1.9595475) with tilt (0 0 0) triclinic box = (-1.9595475 -1.9595475 -1.9595475) to (1.9595475 1.9595475 1.9595475) 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 sixthpower/sixthpower 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 7.7882268e-14 -2.6338313 -13879.636 -13879.636 -13879.636 1.4733158e-10 1.6774233e-10 -1.1681e-11 -60.737593 -13698.135 -13698.135 -13698.135 1.4540497e-10 1.6554881e-10 -1.1528251e-11 Loop time of 4.5e-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 | | 4.5e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.960038 -1.9595475 -1.9595475) to (1.960038 1.9595475 1.9595475) with tilt (0 0 0) triclinic box = (-1.960038 -1.960038 -1.9595475) to (1.960038 1.960038 1.9595475) with tilt (0 0 0) triclinic box = (-1.960038 -1.960038 -1.960038) to (1.960038 1.960038 1.960038) with tilt (0 0 0) triclinic box = (-1.960038 -1.960038 -1.960038) to (1.960038 1.960038 1.960038) with tilt (0 0 0) triclinic box = (-1.960038 -1.960038 -1.960038) to (1.960038 1.960038 1.960038) with tilt (0 0 0) triclinic box = (-1.960038 -1.960038 -1.960038) to (1.960038 1.960038 1.960038) 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 sixthpower/sixthpower 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 8.0785341e-14 -2.6337291 -15077.197 -15077.197 -15077.197 1.1472527e-10 1.4015039e-10 -9.2257457e-11 -60.735237 -14880.036 -14880.036 -14880.036 1.1322503e-10 1.3831768e-10 -9.105103e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9605285 -1.960038 -1.960038) to (1.9605285 1.960038 1.960038) with tilt (0 0 0) triclinic box = (-1.9605285 -1.9605285 -1.960038) to (1.9605285 1.9605285 1.960038) with tilt (0 0 0) triclinic box = (-1.9605285 -1.9605285 -1.9605285) to (1.9605285 1.9605285 1.9605285) with tilt (0 0 0) triclinic box = (-1.9605285 -1.9605285 -1.9605285) to (1.9605285 1.9605285 1.9605285) with tilt (0 0 0) triclinic box = (-1.9605285 -1.9605285 -1.9605285) to (1.9605285 1.9605285 1.9605285) with tilt (0 0 0) triclinic box = (-1.9605285 -1.9605285 -1.9605285) to (1.9605285 1.9605285 1.9605285) 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 sixthpower/sixthpower 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 8.0958659e-14 -2.6336185 -16268.081 -16268.081 -16268.081 -8.1781916e-11 -1.5292791e-10 3.7025633e-11 -60.732686 -16055.347 -16055.347 -16055.347 -8.0712476e-11 -1.5092811e-10 3.6541459e-11 Loop time of 4.21e-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 | | 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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.961019 -1.9605285 -1.9605285) to (1.961019 1.9605285 1.9605285) with tilt (0 0 0) triclinic box = (-1.961019 -1.961019 -1.9605285) to (1.961019 1.961019 1.9605285) with tilt (0 0 0) triclinic box = (-1.961019 -1.961019 -1.961019) to (1.961019 1.961019 1.961019) with tilt (0 0 0) triclinic box = (-1.961019 -1.961019 -1.961019) to (1.961019 1.961019 1.961019) with tilt (0 0 0) triclinic box = (-1.961019 -1.961019 -1.961019) to (1.961019 1.961019 1.961019) with tilt (0 0 0) triclinic box = (-1.961019 -1.961019 -1.961019) to (1.961019 1.961019 1.961019) 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 sixthpower/sixthpower 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 8.0197986e-14 -2.6334994 -17452.318 -17452.318 -17452.318 -8.4145545e-11 -8.0741543e-11 -2.8783214e-11 -60.72994 -17224.099 -17224.099 -17224.099 -8.3045196e-11 -7.9685707e-11 -2.8406824e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9615095 -1.961019 -1.961019) to (1.9615095 1.961019 1.961019) with tilt (0 0 0) triclinic box = (-1.9615095 -1.9615095 -1.961019) to (1.9615095 1.9615095 1.961019) with tilt (0 0 0) triclinic box = (-1.9615095 -1.9615095 -1.9615095) to (1.9615095 1.9615095 1.9615095) with tilt (0 0 0) triclinic box = (-1.9615095 -1.9615095 -1.9615095) to (1.9615095 1.9615095 1.9615095) with tilt (0 0 0) triclinic box = (-1.9615095 -1.9615095 -1.9615095) to (1.9615095 1.9615095 1.9615095) with tilt (0 0 0) triclinic box = (-1.9615095 -1.9615095 -1.9615095) to (1.9615095 1.9615095 1.9615095) 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 sixthpower/sixthpower 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 8.0082441e-14 -2.633372 -18629.94 -18629.94 -18629.94 9.3432378e-11 4.1748725e-11 -6.5001116e-11 -60.727001 -18386.321 -18386.321 -18386.321 9.2210587e-11 4.1202788e-11 -6.4151114e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.962 -1.9615095 -1.9615095) to (1.962 1.9615095 1.9615095) with tilt (0 0 0) triclinic box = (-1.962 -1.962 -1.9615095) to (1.962 1.962 1.9615095) with tilt (0 0 0) triclinic box = (-1.962 -1.962 -1.962) to (1.962 1.962 1.962) with tilt (0 0 0) triclinic box = (-1.962 -1.962 -1.962) to (1.962 1.962 1.962) with tilt (0 0 0) triclinic box = (-1.962 -1.962 -1.962) to (1.962 1.962 1.962) with tilt (0 0 0) triclinic box = (-1.962 -1.962 -1.962) to (1.962 1.962 1.962) 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 sixthpower/sixthpower 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 8.2306686e-14 -2.6332361 -19800.975 -19800.975 -19800.975 -7.2616759e-12 4.4226247e-11 -5.4938836e-11 -60.723868 -19542.043 -19542.043 -19542.043 -7.1667169e-12 4.3647913e-11 -5.4220416e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9624905 -1.962 -1.962) to (1.9624905 1.962 1.962) with tilt (0 0 0) triclinic box = (-1.9624905 -1.9624905 -1.962) to (1.9624905 1.9624905 1.962) with tilt (0 0 0) triclinic box = (-1.9624905 -1.9624905 -1.9624905) to (1.9624905 1.9624905 1.9624905) with tilt (0 0 0) triclinic box = (-1.9624905 -1.9624905 -1.9624905) to (1.9624905 1.9624905 1.9624905) with tilt (0 0 0) triclinic box = (-1.9624905 -1.9624905 -1.9624905) to (1.9624905 1.9624905 1.9624905) with tilt (0 0 0) triclinic box = (-1.9624905 -1.9624905 -1.9624905) to (1.9624905 1.9624905 1.9624905) 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 sixthpower/sixthpower 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 8.1719331e-14 -2.633092 -20965.454 -20965.454 -20965.454 7.6604536e-11 4.1749008e-11 1.4295475e-11 -60.720543 -20691.294 -20691.294 -20691.294 7.5602799e-11 4.1203068e-11 1.4108537e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.962981 -1.9624905 -1.9624905) to (1.962981 1.9624905 1.9624905) with tilt (0 0 0) triclinic box = (-1.962981 -1.962981 -1.9624905) to (1.962981 1.962981 1.9624905) with tilt (0 0 0) triclinic box = (-1.962981 -1.962981 -1.962981) to (1.962981 1.962981 1.962981) with tilt (0 0 0) triclinic box = (-1.962981 -1.962981 -1.962981) to (1.962981 1.962981 1.962981) with tilt (0 0 0) triclinic box = (-1.962981 -1.962981 -1.962981) to (1.962981 1.962981 1.962981) with tilt (0 0 0) triclinic box = (-1.962981 -1.962981 -1.962981) to (1.962981 1.962981 1.962981) 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 sixthpower/sixthpower 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 8.4530931e-14 -2.6329395 -22123.406 -22123.406 -22123.406 -3.9693673e-11 -7.2086254e-11 -7.1105128e-12 -60.717028 -21834.104 -21834.104 -21834.104 -3.917461e-11 -7.1143602e-11 -7.0175305e-12 Loop time of 4.61e-07 on 1 procs for 0 steps with 4 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9634715 -1.962981 -1.962981) to (1.9634715 1.962981 1.962981) with tilt (0 0 0) triclinic box = (-1.9634715 -1.9634715 -1.962981) to (1.9634715 1.9634715 1.962981) with tilt (0 0 0) triclinic box = (-1.9634715 -1.9634715 -1.9634715) to (1.9634715 1.9634715 1.9634715) with tilt (0 0 0) triclinic box = (-1.9634715 -1.9634715 -1.9634715) to (1.9634715 1.9634715 1.9634715) with tilt (0 0 0) triclinic box = (-1.9634715 -1.9634715 -1.9634715) to (1.9634715 1.9634715 1.9634715) with tilt (0 0 0) triclinic box = (-1.9634715 -1.9634715 -1.9634715) to (1.9634715 1.9634715 1.9634715) 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 sixthpower/sixthpower 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 8.58597e-14 -2.6327788 -23274.861 -23274.861 -23274.861 -1.2366357e-10 -1.0308454e-10 -6.6717092e-11 -60.713322 -22970.502 -22970.502 -22970.502 -1.2204646e-10 -1.0173653e-10 -6.584465e-11 Loop time of 4.71e-07 on 1 procs for 0 steps with 4 atoms 212.3% 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 | | 4.71e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.963962 -1.9634715 -1.9634715) to (1.963962 1.9634715 1.9634715) with tilt (0 0 0) triclinic box = (-1.963962 -1.963962 -1.9634715) to (1.963962 1.963962 1.9634715) with tilt (0 0 0) triclinic box = (-1.963962 -1.963962 -1.963962) to (1.963962 1.963962 1.963962) with tilt (0 0 0) triclinic box = (-1.963962 -1.963962 -1.963962) to (1.963962 1.963962 1.963962) with tilt (0 0 0) triclinic box = (-1.963962 -1.963962 -1.963962) to (1.963962 1.963962 1.963962) with tilt (0 0 0) triclinic box = (-1.963962 -1.963962 -1.963962) to (1.963962 1.963962 1.963962) 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 sixthpower/sixthpower 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 8.3327335e-14 -2.6326099 -24419.849 -24419.849 -24419.849 -5.9407366e-11 -7.1206772e-11 -8.4323302e-12 -60.709426 -24100.518 -24100.518 -24100.518 -5.8630512e-11 -7.027562e-11 -8.3220629e-12 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9644525 -1.963962 -1.963962) to (1.9644525 1.963962 1.963962) with tilt (0 0 0) triclinic box = (-1.9644525 -1.9644525 -1.963962) to (1.9644525 1.9644525 1.963962) with tilt (0 0 0) triclinic box = (-1.9644525 -1.9644525 -1.9644525) to (1.9644525 1.9644525 1.9644525) with tilt (0 0 0) triclinic box = (-1.9644525 -1.9644525 -1.9644525) to (1.9644525 1.9644525 1.9644525) with tilt (0 0 0) triclinic box = (-1.9644525 -1.9644525 -1.9644525) to (1.9644525 1.9644525 1.9644525) with tilt (0 0 0) triclinic box = (-1.9644525 -1.9644525 -1.9644525) to (1.9644525 1.9644525 1.9644525) 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 sixthpower/sixthpower 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 1.0198788e-13 -2.6324328 -25558.4 -25558.4 -25558.4 -2.2994963e-11 -5.0708468e-11 2.7094409e-11 -60.705342 -25224.179 -25224.179 -25224.179 -2.2694264e-11 -5.0045367e-11 2.6740103e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.964943 -1.9644525 -1.9644525) to (1.964943 1.9644525 1.9644525) with tilt (0 0 0) triclinic box = (-1.964943 -1.964943 -1.9644525) to (1.964943 1.964943 1.9644525) with tilt (0 0 0) triclinic box = (-1.964943 -1.964943 -1.964943) to (1.964943 1.964943 1.964943) with tilt (0 0 0) triclinic box = (-1.964943 -1.964943 -1.964943) to (1.964943 1.964943 1.964943) with tilt (0 0 0) triclinic box = (-1.964943 -1.964943 -1.964943) to (1.964943 1.964943 1.964943) with tilt (0 0 0) triclinic box = (-1.964943 -1.964943 -1.964943) to (1.964943 1.964943 1.964943) 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 sixthpower/sixthpower 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 1.094598e-13 -2.6322475 -26690.541 -26690.541 -26690.541 5.5252166e-11 6.3649339e-11 -3.5755954e-11 -60.70107 -26341.516 -26341.516 -26341.516 5.4529648e-11 6.2817014e-11 -3.5288383e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9654335 -1.964943 -1.964943) to (1.9654335 1.964943 1.964943) with tilt (0 0 0) triclinic box = (-1.9654335 -1.9654335 -1.964943) to (1.9654335 1.9654335 1.964943) with tilt (0 0 0) triclinic box = (-1.9654335 -1.9654335 -1.9654335) to (1.9654335 1.9654335 1.9654335) with tilt (0 0 0) triclinic box = (-1.9654335 -1.9654335 -1.9654335) to (1.9654335 1.9654335 1.9654335) with tilt (0 0 0) triclinic box = (-1.9654335 -1.9654335 -1.9654335) to (1.9654335 1.9654335 1.9654335) with tilt (0 0 0) triclinic box = (-1.9654335 -1.9654335 -1.9654335) to (1.9654335 1.9654335 1.9654335) 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 sixthpower/sixthpower 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 1.0478022e-13 -2.6320542 -27816.303 -27816.303 -27816.303 -1.1939655e-10 -1.2648099e-10 1.7961826e-11 -60.696612 -27452.557 -27452.557 -27452.557 -1.1783523e-10 -1.2482703e-10 1.7726944e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.965924 -1.9654335 -1.9654335) to (1.965924 1.9654335 1.9654335) with tilt (0 0 0) triclinic box = (-1.965924 -1.965924 -1.9654335) to (1.965924 1.965924 1.9654335) with tilt (0 0 0) triclinic box = (-1.965924 -1.965924 -1.965924) to (1.965924 1.965924 1.965924) with tilt (0 0 0) triclinic box = (-1.965924 -1.965924 -1.965924) to (1.965924 1.965924 1.965924) with tilt (0 0 0) triclinic box = (-1.965924 -1.965924 -1.965924) to (1.965924 1.965924 1.965924) with tilt (0 0 0) triclinic box = (-1.965924 -1.965924 -1.965924) to (1.965924 1.965924 1.965924) 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 sixthpower/sixthpower 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 8.477165e-14 -2.6318528 -28935.714 -28935.714 -28935.714 -5.5508127e-11 -1.1494355e-11 -3.8874948e-11 -60.691967 -28557.33 -28557.33 -28557.33 -5.4782262e-11 -1.1344046e-11 -3.836659e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9664145 -1.965924 -1.965924) to (1.9664145 1.965924 1.965924) with tilt (0 0 0) triclinic box = (-1.9664145 -1.9664145 -1.965924) to (1.9664145 1.9664145 1.965924) with tilt (0 0 0) triclinic box = (-1.9664145 -1.9664145 -1.9664145) to (1.9664145 1.9664145 1.9664145) with tilt (0 0 0) triclinic box = (-1.9664145 -1.9664145 -1.9664145) to (1.9664145 1.9664145 1.9664145) with tilt (0 0 0) triclinic box = (-1.9664145 -1.9664145 -1.9664145) to (1.9664145 1.9664145 1.9664145) with tilt (0 0 0) triclinic box = (-1.9664145 -1.9664145 -1.9664145) to (1.9664145 1.9664145 1.9664145) 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 sixthpower/sixthpower 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 8.6389282e-14 -2.6316434 -30048.804 -30048.804 -30048.804 -1.1813924e-10 -1.3137055e-10 -1.3072784e-11 -60.687138 -29655.864 -29655.864 -29655.864 -1.1659436e-10 -1.2965265e-10 -1.2901835e-11 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.966905 -1.9664145 -1.9664145) to (1.966905 1.9664145 1.9664145) with tilt (0 0 0) triclinic box = (-1.966905 -1.966905 -1.9664145) to (1.966905 1.966905 1.9664145) with tilt (0 0 0) triclinic box = (-1.966905 -1.966905 -1.966905) to (1.966905 1.966905 1.966905) with tilt (0 0 0) triclinic box = (-1.966905 -1.966905 -1.966905) to (1.966905 1.966905 1.966905) with tilt (0 0 0) triclinic box = (-1.966905 -1.966905 -1.966905) to (1.966905 1.966905 1.966905) with tilt (0 0 0) triclinic box = (-1.966905 -1.966905 -1.966905) to (1.966905 1.966905 1.966905) 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 sixthpower/sixthpower 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 9.2325416e-14 -2.6314259 -31155.601 -31155.601 -31155.601 -1.1415951e-10 -9.3778328e-11 -1.390642e-11 -60.682124 -30748.188 -30748.188 -30748.188 -1.1266667e-10 -9.2552014e-11 -1.3724569e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9673955 -1.966905 -1.966905) to (1.9673955 1.966905 1.966905) with tilt (0 0 0) triclinic box = (-1.9673955 -1.9673955 -1.966905) to (1.9673955 1.9673955 1.966905) with tilt (0 0 0) triclinic box = (-1.9673955 -1.9673955 -1.9673955) to (1.9673955 1.9673955 1.9673955) with tilt (0 0 0) triclinic box = (-1.9673955 -1.9673955 -1.9673955) to (1.9673955 1.9673955 1.9673955) with tilt (0 0 0) triclinic box = (-1.9673955 -1.9673955 -1.9673955) to (1.9673955 1.9673955 1.9673955) with tilt (0 0 0) triclinic box = (-1.9673955 -1.9673955 -1.9673955) to (1.9673955 1.9673955 1.9673955) 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 sixthpower/sixthpower 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 9.0905173e-14 -2.6312006 -32256.134 -32256.134 -32256.134 -1.1276924e-12 1.3676466e-11 -3.2987224e-11 -60.676927 -31834.329 -31834.329 -31834.329 -1.1129459e-12 1.3497622e-11 -3.2555859e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.967886 -1.9673955 -1.9673955) to (1.967886 1.9673955 1.9673955) with tilt (0 0 0) triclinic box = (-1.967886 -1.967886 -1.9673955) to (1.967886 1.967886 1.9673955) with tilt (0 0 0) triclinic box = (-1.967886 -1.967886 -1.967886) to (1.967886 1.967886 1.967886) with tilt (0 0 0) triclinic box = (-1.967886 -1.967886 -1.967886) to (1.967886 1.967886 1.967886) with tilt (0 0 0) triclinic box = (-1.967886 -1.967886 -1.967886) to (1.967886 1.967886 1.967886) with tilt (0 0 0) triclinic box = (-1.967886 -1.967886 -1.967886) to (1.967886 1.967886 1.967886) 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 sixthpower/sixthpower 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 8.9740093e-14 -2.6309673 -33350.431 -33350.431 -33350.431 3.2686353e-12 4.2139167e-11 -4.4246617e-11 -60.671547 -32914.316 -32914.316 -32914.316 3.2258922e-12 4.1588124e-11 -4.3668016e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9683765 -1.967886 -1.967886) to (1.9683765 1.967886 1.967886) with tilt (0 0 0) triclinic box = (-1.9683765 -1.9683765 -1.967886) to (1.9683765 1.9683765 1.967886) with tilt (0 0 0) triclinic box = (-1.9683765 -1.9683765 -1.9683765) to (1.9683765 1.9683765 1.9683765) with tilt (0 0 0) triclinic box = (-1.9683765 -1.9683765 -1.9683765) to (1.9683765 1.9683765 1.9683765) with tilt (0 0 0) triclinic box = (-1.9683765 -1.9683765 -1.9683765) to (1.9683765 1.9683765 1.9683765) with tilt (0 0 0) triclinic box = (-1.9683765 -1.9683765 -1.9683765) to (1.9683765 1.9683765 1.9683765) 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 sixthpower/sixthpower 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 9.2744268e-14 -2.6307261 -34438.52 -34438.52 -34438.52 3.6380098e-12 -1.0485626e-11 6.0012849e-12 -60.665986 -33988.177 -33988.177 -33988.177 3.5904365e-12 -1.0348509e-11 5.9228077e-12 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.968867 -1.9683765 -1.9683765) to (1.968867 1.9683765 1.9683765) with tilt (0 0 0) triclinic box = (-1.968867 -1.968867 -1.9683765) to (1.968867 1.968867 1.9683765) with tilt (0 0 0) triclinic box = (-1.968867 -1.968867 -1.968867) to (1.968867 1.968867 1.968867) with tilt (0 0 0) triclinic box = (-1.968867 -1.968867 -1.968867) to (1.968867 1.968867 1.968867) with tilt (0 0 0) triclinic box = (-1.968867 -1.968867 -1.968867) to (1.968867 1.968867 1.968867) with tilt (0 0 0) triclinic box = (-1.968867 -1.968867 -1.968867) to (1.968867 1.968867 1.968867) 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 sixthpower/sixthpower 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 9.514183e-14 -2.6304771 -35520.431 -35520.431 -35520.431 -1.629754e-11 -2.0332669e-11 1.5507198e-11 -60.660243 -35055.939 -35055.939 -35055.939 -1.6084421e-11 -2.0066784e-11 1.5304414e-11 Loop time of 4.31e-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 | | 4.31e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9693575 -1.968867 -1.968867) to (1.9693575 1.968867 1.968867) with tilt (0 0 0) triclinic box = (-1.9693575 -1.9693575 -1.968867) to (1.9693575 1.9693575 1.968867) with tilt (0 0 0) triclinic box = (-1.9693575 -1.9693575 -1.9693575) to (1.9693575 1.9693575 1.9693575) with tilt (0 0 0) triclinic box = (-1.9693575 -1.9693575 -1.9693575) to (1.9693575 1.9693575 1.9693575) with tilt (0 0 0) triclinic box = (-1.9693575 -1.9693575 -1.9693575) to (1.9693575 1.9693575 1.9693575) with tilt (0 0 0) triclinic box = (-1.9693575 -1.9693575 -1.9693575) to (1.9693575 1.9693575 1.9693575) 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 sixthpower/sixthpower 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 9.4092295e-14 -2.6302203 -36596.19 -36596.19 -36596.19 3.0561252e-11 1.6274865e-11 1.1487583e-11 -60.654321 -36117.631 -36117.631 -36117.631 3.0161611e-11 1.6062043e-11 1.1337363e-11 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.969848 -1.9693575 -1.9693575) to (1.969848 1.9693575 1.9693575) with tilt (0 0 0) triclinic box = (-1.969848 -1.969848 -1.9693575) to (1.969848 1.969848 1.9693575) with tilt (0 0 0) triclinic box = (-1.969848 -1.969848 -1.969848) to (1.969848 1.969848 1.969848) with tilt (0 0 0) triclinic box = (-1.969848 -1.969848 -1.969848) to (1.969848 1.969848 1.969848) with tilt (0 0 0) triclinic box = (-1.969848 -1.969848 -1.969848) to (1.969848 1.969848 1.969848) with tilt (0 0 0) triclinic box = (-1.969848 -1.969848 -1.969848) to (1.969848 1.969848 1.969848) 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 sixthpower/sixthpower 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 9.4337828e-14 -2.6299557 -37665.826 -37665.826 -37665.826 -5.4791242e-11 -6.7917952e-11 3.0364962e-11 -60.648219 -37173.28 -37173.28 -37173.28 -5.4074752e-11 -6.7029807e-11 2.9967887e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9703385 -1.969848 -1.969848) to (1.9703385 1.969848 1.969848) with tilt (0 0 0) triclinic box = (-1.9703385 -1.9703385 -1.969848) to (1.9703385 1.9703385 1.969848) with tilt (0 0 0) triclinic box = (-1.9703385 -1.9703385 -1.9703385) to (1.9703385 1.9703385 1.9703385) with tilt (0 0 0) triclinic box = (-1.9703385 -1.9703385 -1.9703385) to (1.9703385 1.9703385 1.9703385) with tilt (0 0 0) triclinic box = (-1.9703385 -1.9703385 -1.9703385) to (1.9703385 1.9703385 1.9703385) with tilt (0 0 0) triclinic box = (-1.9703385 -1.9703385 -1.9703385) to (1.9703385 1.9703385 1.9703385) 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 sixthpower/sixthpower 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 9.4590583e-14 -2.6296833 -38729.368 -38729.368 -38729.368 1.123892e-11 -6.839297e-12 3.1472789e-12 -60.641939 -38222.914 -38222.914 -38222.914 1.1091952e-11 -6.7498613e-12 3.1061228e-12 Loop time of 4.31e-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 | | 4.31e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.970829 -1.9703385 -1.9703385) to (1.970829 1.9703385 1.9703385) with tilt (0 0 0) triclinic box = (-1.970829 -1.970829 -1.9703385) to (1.970829 1.970829 1.9703385) with tilt (0 0 0) triclinic box = (-1.970829 -1.970829 -1.970829) to (1.970829 1.970829 1.970829) with tilt (0 0 0) triclinic box = (-1.970829 -1.970829 -1.970829) to (1.970829 1.970829 1.970829) with tilt (0 0 0) triclinic box = (-1.970829 -1.970829 -1.970829) to (1.970829 1.970829 1.970829) with tilt (0 0 0) triclinic box = (-1.970829 -1.970829 -1.970829) to (1.970829 1.970829 1.970829) 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 sixthpower/sixthpower 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 9.8742988e-14 -2.6294033 -39786.842 -39786.842 -39786.842 1.791472e-11 1.5884001e-11 1.0312535e-11 -60.635481 -39266.56 -39266.56 -39266.56 1.7680454e-11 1.567629e-11 1.0177681e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9713195 -1.970829 -1.970829) to (1.9713195 1.970829 1.970829) with tilt (0 0 0) triclinic box = (-1.9713195 -1.9713195 -1.970829) to (1.9713195 1.9713195 1.970829) with tilt (0 0 0) triclinic box = (-1.9713195 -1.9713195 -1.9713195) to (1.9713195 1.9713195 1.9713195) with tilt (0 0 0) triclinic box = (-1.9713195 -1.9713195 -1.9713195) to (1.9713195 1.9713195 1.9713195) with tilt (0 0 0) triclinic box = (-1.9713195 -1.9713195 -1.9713195) to (1.9713195 1.9713195 1.9713195) with tilt (0 0 0) triclinic box = (-1.9713195 -1.9713195 -1.9713195) to (1.9713195 1.9713195 1.9713195) 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 sixthpower/sixthpower 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 9.9079995e-14 -2.6291156 -40838.276 -40838.276 -40838.276 -3.0217151e-11 -3.77479e-11 -1.0265508e-11 -60.628847 -40304.245 -40304.245 -40304.245 -2.9822009e-11 -3.7254281e-11 -1.0131269e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.97181 -1.9713195 -1.9713195) to (1.97181 1.9713195 1.9713195) with tilt (0 0 0) triclinic box = (-1.97181 -1.97181 -1.9713195) to (1.97181 1.97181 1.9713195) with tilt (0 0 0) triclinic box = (-1.97181 -1.97181 -1.97181) to (1.97181 1.97181 1.97181) with tilt (0 0 0) triclinic box = (-1.97181 -1.97181 -1.97181) to (1.97181 1.97181 1.97181) with tilt (0 0 0) triclinic box = (-1.97181 -1.97181 -1.97181) to (1.97181 1.97181 1.97181) with tilt (0 0 0) triclinic box = (-1.97181 -1.97181 -1.97181) to (1.97181 1.97181 1.97181) 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 sixthpower/sixthpower 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 1.0308556e-13 -2.6288203 -41883.699 -41883.699 -41883.699 -9.4879309e-11 -9.5758424e-11 -2.0382071e-11 -60.622037 -41335.997 -41335.997 -41335.997 -9.3638597e-11 -9.4506216e-11 -2.011554e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 253.63640386261988624 found at scale 0.99599999999999999645 at step number -16 Changing box ... triclinic box = (-1.954152 -1.97181 -1.97181) to (1.954152 1.97181 1.97181) with tilt (0 0 0) triclinic box = (-1.954152 -1.954152 -1.97181) to (1.954152 1.954152 1.97181) with tilt (0 0 0) triclinic box = (-1.954152 -1.954152 -1.954152) to (1.954152 1.954152 1.954152) with tilt (0 0 0) triclinic box = (-1.954152 -1.954152 -1.954152) to (1.954152 1.954152 1.954152) with tilt (0 0 0) triclinic box = (-1.954152 -1.954152 -1.954152) to (1.954152 1.954152 1.954152) with tilt (0 0 0) triclinic box = (-1.954152 -1.954152 -1.954152) to (1.954152 1.954152 1.954152) with tilt (0 0 0) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower 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 -2.634384 -256.99709 -256.99709 -256.99709 -9.0514578e-11 -1.456335e-10 3.6702855e-12 -60.75034 -253.6364 -253.6364 -253.6364 -8.9330943e-11 -1.4372909e-10 3.6222901e-12 2 0 -2.6343842 -0.00010141206 -0.00010141193 -0.00010141194 -7.492359e-11 -9.4380549e-11 1.1174058e-11 -60.750344 -0.00010008592 -0.00010008579 -0.00010008581 -7.3943834e-11 -9.314636e-11 1.1027938e-11 Loop time of 0.000315482 on 1 procs for 2 steps with 4 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -60.7503395913492 -60.750343774218 -60.7503437742196 Force two-norm initial, final = 0.38248386 1.5091427e-07 Force max component initial, final = 0.22082716 8.7130462e-08 Final line search alpha, max atom move = 1 8.7130462e-08 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 45.12 Bond | 1.131e-06 | 1.131e-06 | 1.131e-06 | 0.0 | 0.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.4035e-05 | 4.4035e-05 | 4.4035e-05 | 0.0 | 13.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5e-07 | 5e-07 | 5e-07 | 0.0 | 0.16 Other | | 0.0001275 | | | 40.41 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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower 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 1.1373498e-13 -2.6343842 -0.00010141206 -0.00010141194 -0.00010141193 -7.6492773e-11 -8.9271576e-11 1.0786378e-11 -60.750344 -0.00010008592 -0.00010008581 -0.00010008579 -7.5492497e-11 -8.8104195e-11 1.0645328e-11 3 1.1358092e-13 -2.6343842 -0.00010141185 -0.00010141182 -0.00010141185 5.0060693e-11 2.007177e-11 -6.8368921e-12 -60.750344 -0.00010008571 -0.00010008569 -0.00010008571 4.9406063e-11 1.9809297e-11 -6.7474878e-12 Loop time of 0.000124904 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 = -60.7503437742196 -60.7503437742196 -60.7503437742196 Force two-norm initial, final = 7.4316557e-12 7.4288729e-12 Force max component initial, final = 2.6227909e-12 2.6192382e-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 | 7.1615e-05 | 7.1615e-05 | 7.1615e-05 | 0.0 | 57.34 Bond | 7.42e-07 | 7.42e-07 | 7.42e-07 | 0.0 | 0.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.6128e-05 | 2.6128e-05 | 2.6128e-05 | 0.0 | 20.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.642e-05 | | | 21.15 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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (3.90810661554095, 0.0, 0.0) Angstrom Relaxed b = (-4.10997037904685e-17, 3.90810661554095, 0.0) Angstrom Relaxed c = (-4.06412516912309e-17, -2.79434054295202e-18, 3.90810661554095) Angstrom Energy per atom = -2.63438421942201 eV/atom ====================================== 3.90810661554095 3.90810661554095 3.90810661554095 -4.10997037904685e-17 -4.06412516912309e-17 -2.79434054295202e-18 -2.63438421942201 System init for write_data ... Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower 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