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 = (-1.962 -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_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 2.9232932e-14 -2.8811753 13131.455 13131.455 13131.455 2.4535863e-10 2.5868804e-10 -2.7832966e-11 -66.441482 12959.738 12959.738 12959.738 2.4215014e-10 2.5530524e-10 -2.7469001e-11 Loop time of 1.192e-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 | | 1.192e-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 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 3.3122953e-14 -2.8812605 11197.461 11197.461 11197.461 1.3953789e-10 1.7960663e-10 -4.8821234e-11 -66.443446 11051.035 11051.035 11051.035 1.3771319e-10 1.7725796e-10 -4.8182811e-11 Loop time of 4.81e-07 on 1 procs for 0 steps with 4 atoms 207.9% 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 | | 4.81e-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: 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 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 4.4022715e-14 -2.8813322 9275.4796 9275.4796 9275.4796 2.8645387e-12 -3.0545062e-11 3.7785312e-11 -66.4451 9154.1866 9154.1866 9154.1866 2.8270799e-12 -3.0145633e-11 3.7291204e-11 Loop time of 4.4e-07 on 1 procs for 0 steps with 4 atoms 454.5% 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 | | 4.4e-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 = (-1.9536615 -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 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 3.2083046e-14 -2.8813905 7365.4483 7365.4483 7365.4483 9.2353037e-11 1.1324287e-10 -3.5906191e-11 -66.446445 7269.1323 7269.1323 7269.1323 9.1145361e-11 1.1176202e-10 -3.5436656e-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 = (-1.954152 -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 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 5.5769809e-14 -2.8814355 5467.3055 5467.3055 5467.3055 -8.9487973e-11 -1.4462141e-10 1.4407587e-10 -66.447482 5395.811 5395.811 5395.811 -8.8317762e-11 -1.4273023e-10 1.4219182e-10 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 = (-1.9546425 -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 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 9.8444497e-14 -2.8814673 3580.9902 3580.9902 3580.9902 -1.0736647e-10 -1.1685568e-10 7.0102546e-12 -66.448214 3534.1625 3534.1625 3534.1625 -1.0596247e-10 -1.1532759e-10 6.9185833e-12 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 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 1.143127e-13 -2.8814858 1706.4413 1706.4413 1706.4413 1.2676238e-11 2.8790052e-11 -1.4398811e-10 -66.448642 1684.1266 1684.1266 1684.1266 1.2510475e-11 2.8413572e-11 -1.4210522e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 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 1.0295076e-13 -2.8814912 -156.40173 -156.40173 -156.40173 -1.8773732e-10 -2.0853571e-10 5.6656359e-11 -66.448767 -154.3565 -154.3565 -154.3565 -1.8528232e-10 -2.0580875e-10 5.5915479e-11 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 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 1.0845841e-13 -2.8814836 -2007.5993 -2007.5993 -2007.5993 1.0448884e-11 4.1053226e-11 1.4816149e-11 -66.448592 -1981.3464 -1981.3464 -1981.3464 1.0312247e-11 4.0516384e-11 1.4622402e-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 = (-1.9566045 -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 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 -2.881463 -3847.2113 -3847.2113 -3847.2113 5.6372759e-12 4.9137221e-11 3.4113266e-11 -66.448117 -3796.9024 -3796.9024 -3796.9024 5.5635587e-12 4.8494667e-11 3.3667176e-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 = (-1.957095 -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 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 6.8200545e-14 -2.8814295 -5675.2976 -5675.2976 -5675.2976 8.9329794e-12 2.3921602e-11 -3.2190405e-11 -66.447344 -5601.0832 -5601.0832 -5601.0832 8.8161652e-12 2.3608786e-11 -3.176946e-11 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 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 8.5592502e-14 -2.8813832 -7491.9175 -7491.9175 -7491.9175 2.2157729e-10 2.6211266e-10 -4.2233595e-12 -66.446276 -7393.9477 -7393.9477 -7393.9477 2.1867978e-10 2.5868508e-10 -4.1681317e-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 = (-1.958076 -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 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 8.9171996e-14 -2.8813241 -9297.1303 -9297.1303 -9297.1303 9.1652668e-11 7.0321101e-11 1.8126935e-11 -66.444913 -9175.5542 -9175.5542 -9175.5542 9.045415e-11 6.9401531e-11 1.7889894e-11 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 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 9.1434755e-14 -2.8812523 -11090.995 -11090.995 -11090.995 1.8081488e-10 2.1138685e-10 -5.2862096e-11 -66.443256 -10945.961 -10945.961 -10945.961 1.7845042e-10 2.086226e-10 -5.2170833e-11 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 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 1.0426027e-13 -2.8811678 -12873.569 -12873.569 -12873.569 7.3052534e-11 -4.0746714e-12 1.3466286e-10 -66.441309 -12705.225 -12705.225 -12705.225 7.2097246e-11 -4.0213881e-12 1.3290191e-10 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 = (-1.9595475 -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 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 1.0854507e-13 -2.8810708 -14644.912 -14644.912 -14644.912 1.7256396e-10 1.0632332e-10 5.9810565e-11 -66.439071 -14453.404 -14453.404 -14453.404 1.7030738e-10 1.0493296e-10 5.9028438e-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 = (-1.960038 -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 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 1.1315725e-13 -2.8809612 -16405.081 -16405.081 -16405.081 1.2325341e-10 1.0331628e-10 -2.0395396e-11 -66.436545 -16190.556 -16190.556 -16190.556 1.2164166e-10 1.0196524e-10 -2.0128691e-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 = (-1.9605285 -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 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 1.1128927e-13 -2.8808393 -18154.135 -18154.135 -18154.135 -1.082061e-10 -7.500725e-11 -8.4063381e-11 -66.433732 -17916.738 -17916.738 -17916.738 -1.0679112e-10 -7.40264e-11 -8.2964107e-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 = (-1.961019 -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 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 1.1076932e-13 -2.8807049 -19892.129 -19892.129 -19892.129 -1.3176009e-10 -1.0260468e-10 -5.0963949e-11 -66.430634 -19632.005 -19632.005 -19632.005 -1.300371e-10 -1.0126294e-10 -5.0297507e-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 = (-1.9615095 -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 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 1.0886282e-13 -2.8805583 -21619.123 -21619.123 -21619.123 9.2069965e-11 5.8593361e-11 -5.991074e-11 -66.427252 -21336.415 -21336.415 -21336.415 9.086599e-11 5.7827151e-11 -5.9127303e-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 = (-1.962 -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 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 1.1363869e-13 -2.8803994 -23335.171 -23335.171 -23335.171 8.0766484e-13 -9.9900185e-12 9.8599473e-12 -66.423588 -23030.024 -23030.024 -23030.024 7.9710322e-13 -9.8593817e-12 9.7310114e-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 = (-1.9624905 -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 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 1.1173219e-13 -2.8802283 -25040.332 -25040.332 -25040.332 1.2124591e-10 1.0067149e-10 2.5206438e-11 -66.419642 -24712.886 -24712.886 -24712.886 1.1966041e-10 9.9355035e-11 2.487682e-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 = (-1.962981 -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 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 1.1564388e-13 -2.8800451 -26734.66 -26734.66 -26734.66 -5.0937408e-11 -7.3175549e-11 -3.3562815e-11 -66.415418 -26385.058 -26385.058 -26385.058 -5.0271313e-11 -7.2218652e-11 -3.3123923e-11 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 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 1.1656583e-13 -2.8798498 -28418.213 -28418.213 -28418.213 -1.6769108e-10 -1.7260259e-10 -6.9165097e-11 -66.410916 -28046.596 -28046.596 -28046.596 -1.6549823e-10 -1.7034552e-10 -6.8260643e-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 = (-1.963962 -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 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 1.1403347e-13 -2.8796426 -30091.046 -30091.046 -30091.046 -6.6264922e-11 -7.7361937e-11 -1.4601455e-11 -66.406137 -29697.553 -29697.553 -29697.553 -6.5398393e-11 -7.6350296e-11 -1.4410516e-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 = (-1.9644525 -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 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 1.4111918e-13 -2.8794235 -31753.213 -31753.213 -31753.213 -5.8791009e-11 -9.7435696e-11 4.9484955e-11 -66.401083 -31337.985 -31337.985 -31337.985 -5.8022215e-11 -9.6161555e-11 4.8837854e-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 = (-1.964943 -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 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 1.5201895e-13 -2.8791925 -33404.771 -33404.771 -33404.771 3.7474768e-11 4.9932886e-12 3.1381281e-11 -66.395756 -32967.946 -32967.946 -32967.946 3.6984721e-11 4.9279927e-12 3.0970916e-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 = (-1.9654335 -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 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 1.4196652e-13 -2.8789497 -35045.774 -35045.774 -35045.774 -1.8015334e-10 -1.1066129e-10 -5.0728466e-11 -66.390157 -34587.49 -34587.49 -34587.49 -1.7779752e-10 -1.092142e-10 -5.0065103e-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 = (-1.965924 -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 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 1.1592552e-13 -2.8786951 -36676.277 -36676.277 -36676.277 -5.8675229e-11 -7.3280308e-11 1.9229279e-11 -66.384287 -36196.671 -36196.671 -36196.671 -5.7907949e-11 -7.2322041e-11 1.8977823e-11 Loop time of 4.4e-07 on 1 procs for 0 steps with 4 atoms 227.3% 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 | | 4.4e-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 = (-1.9664145 -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 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 1.1754797e-13 -2.8784289 -38296.334 -38296.334 -38296.334 -1.4350315e-10 -1.2428232e-10 -2.130321e-11 -66.378149 -37795.543 -37795.543 -37795.543 -1.4162659e-10 -1.2265712e-10 -2.1024633e-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 = (-1.966905 -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 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 1.2573482e-13 -2.8781511 -39905.999 -39905.999 -39905.999 -9.3188301e-11 -8.3398358e-11 -1.2209694e-11 -66.371742 -39384.159 -39384.159 -39384.159 -9.1969702e-11 -8.230778e-11 -1.2050031e-11 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 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 1.2327227e-13 -2.8778618 -41505.327 -41505.327 -41505.327 6.1726097e-12 -3.0481933e-12 -6.1784275e-12 -66.36507 -40962.572 -40962.572 -40962.572 6.0918921e-12 -3.0083329e-12 -6.0976339e-12 Loop time of 4.3e-07 on 1 procs for 0 steps with 4 atoms 232.6% 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 | | 4.3e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 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 1.2246827e-13 -2.877561 -43094.369 -43094.369 -43094.369 -1.0371397e-11 -2.3308993e-11 2.8121175e-11 -66.358133 -42530.835 -42530.835 -42530.835 -1.0235773e-11 -2.3004187e-11 2.7753442e-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 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 1.2634866e-13 -2.8772487 -44673.18 -44673.18 -44673.18 -5.3804496e-11 -4.0346191e-11 -5.5984995e-11 -66.350932 -44089.001 -44089.001 -44089.001 -5.3100909e-11 -3.9818595e-11 -5.5252895e-11 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 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 1.2963929e-13 -2.8769251 -46241.813 -46241.813 -46241.813 -3.5428221e-11 -3.1182314e-11 -3.3418643e-12 -66.343469 -45637.121 -45637.121 -45637.121 -3.4964936e-11 -3.0774551e-11 -3.2981636e-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 = (-1.9693575 -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 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 1.2931432e-13 -2.8765902 -47800.32 -47800.32 -47800.32 3.9974868e-11 2.965441e-11 -4.1993587e-12 -66.335746 -47175.248 -47175.248 -47175.248 3.9452127e-11 2.9266627e-11 -4.1444448e-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 = (-1.969848 -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 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 1.2898694e-13 -2.876244 -49348.754 -49348.754 -49348.754 -1.0101033e-10 -5.03902e-11 -4.5732715e-11 -66.327764 -48703.434 -48703.434 -48703.434 -9.9689441e-11 -4.973126e-11 -4.513468e-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 = (-1.9703385 -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 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 1.286403e-13 -2.8758867 -50887.167 -50887.167 -50887.167 3.3121421e-12 -9.1726134e-12 2.7594822e-11 -66.319524 -50221.729 -50221.729 -50221.729 3.2688301e-12 -9.0526656e-12 2.7233972e-11 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 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 1.3625666e-13 -2.8755183 -52415.611 -52415.611 -52415.611 4.1120147e-11 -1.0559106e-11 4.8207166e-11 -66.311028 -51730.186 -51730.186 -51730.186 4.058243e-11 -1.0421028e-11 4.7576774e-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 = (-1.9713195 -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 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 1.3357023e-13 -2.8751388 -53934.137 -53934.137 -53934.137 -4.9488957e-11 -4.9718612e-11 -2.7801434e-11 -66.302277 -53228.855 -53228.855 -53228.855 -4.8841803e-11 -4.9068455e-11 -2.7437882e-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 = (-1.97181 -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 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 1.4151396e-13 -2.8747483 -55442.798 -55442.798 -55442.798 -1.9910589e-10 -1.8150397e-10 -4.6563167e-11 -66.293272 -54717.787 -54717.787 -54717.787 -1.9650224e-10 -1.7913049e-10 -4.5954273e-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 =============== Isotropic scan result ========================= Minumum pressure 154.35650328317430535 found at scale 0.99675000000000002487 at step number -13 Changing box ... triclinic box = (-1.9556235 -1.97181 -1.97181) to (1.9556235 1.97181 1.97181) with tilt (0 0 0) triclinic box = (-1.9556235 -1.9556235 -1.97181) to (1.9556235 1.9556235 1.97181) 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) 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 -2.8814912 -156.40173 -156.40173 -156.40173 -2.0648756e-10 -2.2572631e-10 -8.3513089e-11 -66.448767 -154.3565 -154.3565 -154.3565 -2.0378738e-10 -2.2277455e-10 -8.2421011e-11 2 0 -2.8814913 -0.00013593619 -0.00013593617 -0.00013593627 9.2669922e-13 -1.0392727e-11 -5.3559737e-11 -66.448768 -0.00013415859 -0.00013415857 -0.00013415867 9.1458102e-13 -1.0256824e-11 -5.2859351e-11 Loop time of 0.000302968 on 1 procs for 2 steps with 4 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -66.4487670159017 -66.4487680826845 -66.4487680826849 Force two-norm initial, final = 0.23329594 2.0276008e-07 Force max component initial, final = 0.13469347 1.1706364e-07 Final line search alpha, max atom move = 0.89639654 1.0493544e-07 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00012757 | 0.00012757 | 0.00012757 | 0.0 | 42.11 Bond | 9.32e-07 | 9.32e-07 | 9.32e-07 | 0.0 | 0.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.9875e-05 | 4.9875e-05 | 4.9875e-05 | 0.0 | 16.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1e-07 | 6.1e-07 | 6.1e-07 | 0.0 | 0.20 Other | | 0.000124 | | | 40.92 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 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 1.3484123e-13 -2.8814913 -0.00013593666 -0.0001359365 -0.00013593663 -1.2093086e-10 -1.0372157e-10 -5.7925013e-11 -66.448768 -0.00013415906 -0.00013415889 -0.00013415903 -1.1934948e-10 -1.0236523e-10 -5.7167543e-11 3 1.3386872e-13 -2.8814913 -0.0001359364 -0.00013593627 -0.0001359364 -5.7074117e-11 -5.1960108e-11 -6.5920296e-11 -66.448768 -0.00013415879 -0.00013415867 -0.0001341588 -5.6327774e-11 -5.1280639e-11 -6.5058274e-11 Loop time of 0.000115076 on 1 procs for 1 steps with 4 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -66.448768082685 -66.448768082685 -66.448768082685 Force two-norm initial, final = 8.6726752e-12 8.6507817e-12 Force max component initial, final = 3.1095126e-12 3.0870861e-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 | 6.3559e-05 | 6.3559e-05 | 6.3559e-05 | 0.0 | 55.23 Bond | 6.51e-07 | 6.51e-07 | 6.51e-07 | 0.0 | 0.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.5969e-05 | 2.5969e-05 | 2.5969e-05 | 0.0 | 22.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.49e-05 | | | 21.64 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 = (3.91116439977902, 0.0, 0.0) Angstrom Relaxed b = (-5.95134728266212e-17, 3.91116439977902, 0.0) Angstrom Relaxed c = (-4.69579764268948e-17, 5.3883872661076e-18, 3.91116439977902) Angstrom Energy per atom = -2.88149128320397 eV/atom ====================================== 3.91116439977902 3.91116439977902 3.91116439977902 -5.95134728266212e-17 -4.69579764268948e-17 5.3883872661076e-18 -2.88149128320397 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