model name: Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 AFLOW prototype label: path to atom type mapping file:LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # ============================================================== Input datafile = input0.dat ============================================================== Reading data file ... orthogonal box = (-2.7425 -2.7425 -2.7425) to (2.7425 2.7425 2.7425) 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 = (-2.7425 -2.7425 -2.7425) to (2.7425 2.7425 2.7425) with tilt (0 0 0) 0 atoms in group sm_charged Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 0 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (-2.7287875 -2.7425 -2.7425) to (2.7287875 2.7425 2.7425) with tilt (0 0 0) triclinic box = (-2.7287875 -2.7287875 -2.7425) to (2.7287875 2.7287875 2.7425) with tilt (0 0 0) triclinic box = (-2.7287875 -2.7287875 -2.7287875) to (2.7287875 2.7287875 2.7287875) with tilt (0 0 0) triclinic box = (-2.7287875 -2.7287875 -2.7287875) to (2.7287875 2.7287875 2.7287875) with tilt (0 0 0) triclinic box = (-2.7287875 -2.7287875 -2.7287875) to (2.7287875 2.7287875 2.7287875) with tilt (0 0 0) triclinic box = (-2.7287875 -2.7287875 -2.7287875) to (2.7287875 2.7287875 2.7287875) with tilt (0 0 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_232384752957_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7548425e-15 -0.98330243 -4993.0245 -4993.0245 -4993.0245 1.246781e-11 1.1676951e-11 -1.5798452e-11 -22.675493 -4927.7321 -4927.7321 -4927.7321 1.2304772e-11 1.1524255e-11 -1.559186e-11 Loop time of 1.001e-06 on 1 procs for 0 steps with 4 atoms 99.9% 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 | | 1.001e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7294731 -2.7287875 -2.7287875) to (2.7294731 2.7287875 2.7287875) with tilt (0 0 0) triclinic box = (-2.7294731 -2.7294731 -2.7287875) to (2.7294731 2.7294731 2.7287875) with tilt (0 0 0) triclinic box = (-2.7294731 -2.7294731 -2.7294731) to (2.7294731 2.7294731 2.7294731) with tilt (0 0 0) triclinic box = (-2.7294731 -2.7294731 -2.7294731) to (2.7294731 2.7294731 2.7294731) with tilt (0 0 0) triclinic box = (-2.7294731 -2.7294731 -2.7294731) to (2.7294731 2.7294731 2.7294731) with tilt (0 0 0) triclinic box = (-2.7294731 -2.7294731 -2.7294731) to (2.7294731 2.7294731 2.7294731) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8607589e-15 -0.98320497 -5199.7766 -5199.7766 -5199.7766 -1.7745533e-11 -1.359419e-11 -7.8977199e-12 -22.673245 -5131.7806 -5131.7806 -5131.7806 -1.751348e-11 -1.3416423e-11 -7.7944436e-12 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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7301588 -2.7294731 -2.7294731) to (2.7301588 2.7294731 2.7294731) with tilt (0 0 0) triclinic box = (-2.7301588 -2.7301588 -2.7294731) to (2.7301588 2.7301588 2.7294731) with tilt (0 0 0) triclinic box = (-2.7301588 -2.7301588 -2.7301588) to (2.7301588 2.7301588 2.7301588) with tilt (0 0 0) triclinic box = (-2.7301588 -2.7301588 -2.7301588) to (2.7301588 2.7301588 2.7301588) with tilt (0 0 0) triclinic box = (-2.7301588 -2.7301588 -2.7301588) to (2.7301588 2.7301588 2.7301588) with tilt (0 0 0) triclinic box = (-2.7301588 -2.7301588 -2.7301588) to (2.7301588 2.7301588 2.7301588) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.4986646e-15 -0.98310351 -5405.1903 -5405.1903 -5405.1903 1.5923822e-12 1.3477561e-13 -1.2410662e-11 -22.670906 -5334.5081 -5334.5081 -5334.5081 1.5715591e-12 1.3301319e-13 -1.2248371e-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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7308444 -2.7301588 -2.7301588) to (2.7308444 2.7301588 2.7301588) with tilt (0 0 0) triclinic box = (-2.7308444 -2.7308444 -2.7301588) to (2.7308444 2.7308444 2.7301588) with tilt (0 0 0) triclinic box = (-2.7308444 -2.7308444 -2.7308444) to (2.7308444 2.7308444 2.7308444) with tilt (0 0 0) triclinic box = (-2.7308444 -2.7308444 -2.7308444) to (2.7308444 2.7308444 2.7308444) with tilt (0 0 0) triclinic box = (-2.7308444 -2.7308444 -2.7308444) to (2.7308444 2.7308444 2.7308444) with tilt (0 0 0) triclinic box = (-2.7308444 -2.7308444 -2.7308444) to (2.7308444 2.7308444 2.7308444) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0027832e-15 -0.98299808 -5609.2725 -5609.2725 -5609.2725 -6.5582229e-12 -6.1745055e-12 -1.6103069e-11 -22.668474 -5535.9215 -5535.9215 -5535.9215 -6.4724628e-12 -6.0937631e-12 -1.5892494e-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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.73153 -2.7308444 -2.7308444) to (2.73153 2.7308444 2.7308444) with tilt (0 0 0) triclinic box = (-2.73153 -2.73153 -2.7308444) to (2.73153 2.73153 2.7308444) with tilt (0 0 0) triclinic box = (-2.73153 -2.73153 -2.73153) to (2.73153 2.73153 2.73153) with tilt (0 0 0) triclinic box = (-2.73153 -2.73153 -2.73153) to (2.73153 2.73153 2.73153) with tilt (0 0 0) triclinic box = (-2.73153 -2.73153 -2.73153) to (2.73153 2.73153 2.73153) with tilt (0 0 0) triclinic box = (-2.73153 -2.73153 -2.73153) to (2.73153 2.73153 2.73153) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.9175159e-15 -0.9828887 -5812.0301 -5812.0301 -5812.0301 3.7670614e-13 1.082103e-13 -1.1637995e-11 -22.665952 -5736.0277 -5736.0277 -5736.0277 3.7178005e-13 1.0679526e-13 -1.1485808e-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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7322156 -2.73153 -2.73153) to (2.7322156 2.73153 2.73153) with tilt (0 0 0) triclinic box = (-2.7322156 -2.7322156 -2.73153) to (2.7322156 2.7322156 2.73153) with tilt (0 0 0) triclinic box = (-2.7322156 -2.7322156 -2.7322156) to (2.7322156 2.7322156 2.7322156) with tilt (0 0 0) triclinic box = (-2.7322156 -2.7322156 -2.7322156) to (2.7322156 2.7322156 2.7322156) with tilt (0 0 0) triclinic box = (-2.7322156 -2.7322156 -2.7322156) to (2.7322156 2.7322156 2.7322156) with tilt (0 0 0) triclinic box = (-2.7322156 -2.7322156 -2.7322156) to (2.7322156 2.7322156 2.7322156) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.6121786e-15 -0.9827754 -6013.4701 -6013.4701 -6013.4701 2.1999928e-11 2.3290123e-11 -9.1385226e-12 -22.663339 -5934.8336 -5934.8336 -5934.8336 2.1712241e-11 2.2985564e-11 -9.0190206e-12 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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7329013 -2.7322156 -2.7322156) to (2.7329013 2.7322156 2.7322156) with tilt (0 0 0) triclinic box = (-2.7329013 -2.7329013 -2.7322156) to (2.7329013 2.7329013 2.7322156) with tilt (0 0 0) triclinic box = (-2.7329013 -2.7329013 -2.7329013) to (2.7329013 2.7329013 2.7329013) with tilt (0 0 0) triclinic box = (-2.7329013 -2.7329013 -2.7329013) to (2.7329013 2.7329013 2.7329013) with tilt (0 0 0) triclinic box = (-2.7329013 -2.7329013 -2.7329013) to (2.7329013 2.7329013 2.7329013) with tilt (0 0 0) triclinic box = (-2.7329013 -2.7329013 -2.7329013) to (2.7329013 2.7329013 2.7329013) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.1307403e-15 -0.98265819 -6213.5994 -6213.5994 -6213.5994 1.5701801e-11 1.5275826e-11 -4.4108243e-12 -22.660636 -6132.3458 -6132.3458 -6132.3458 1.5496473e-11 1.5076068e-11 -4.3531452e-12 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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7335869 -2.7329013 -2.7329013) to (2.7335869 2.7329013 2.7329013) with tilt (0 0 0) triclinic box = (-2.7335869 -2.7335869 -2.7329013) to (2.7335869 2.7335869 2.7329013) with tilt (0 0 0) triclinic box = (-2.7335869 -2.7335869 -2.7335869) to (2.7335869 2.7335869 2.7335869) with tilt (0 0 0) triclinic box = (-2.7335869 -2.7335869 -2.7335869) to (2.7335869 2.7335869 2.7335869) with tilt (0 0 0) triclinic box = (-2.7335869 -2.7335869 -2.7335869) to (2.7335869 2.7335869 2.7335869) with tilt (0 0 0) triclinic box = (-2.7335869 -2.7335869 -2.7335869) to (2.7335869 2.7335869 2.7335869) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.5929211e-15 -0.98253709 -6412.4248 -6412.4248 -6412.4248 6.5078148e-12 7.836494e-12 -7.2691402e-12 -22.657844 -6328.5712 -6328.5712 -6328.5712 6.4227138e-12 7.7340183e-12 -7.1740836e-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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7342725 -2.7335869 -2.7335869) to (2.7342725 2.7335869 2.7335869) with tilt (0 0 0) triclinic box = (-2.7342725 -2.7342725 -2.7335869) to (2.7342725 2.7342725 2.7335869) with tilt (0 0 0) triclinic box = (-2.7342725 -2.7342725 -2.7342725) to (2.7342725 2.7342725 2.7342725) with tilt (0 0 0) triclinic box = (-2.7342725 -2.7342725 -2.7342725) to (2.7342725 2.7342725 2.7342725) with tilt (0 0 0) triclinic box = (-2.7342725 -2.7342725 -2.7342725) to (2.7342725 2.7342725 2.7342725) with tilt (0 0 0) triclinic box = (-2.7342725 -2.7342725 -2.7342725) to (2.7342725 2.7342725 2.7342725) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 5.0520928e-15 -0.98241213 -6609.953 -6609.953 -6609.953 1.285702e-11 1.651089e-11 -1.6596786e-12 -22.654962 -6523.5165 -6523.5165 -6523.5165 1.2688892e-11 1.6294982e-11 -1.6379754e-12 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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7349581 -2.7342725 -2.7342725) to (2.7349581 2.7342725 2.7342725) with tilt (0 0 0) triclinic box = (-2.7349581 -2.7349581 -2.7342725) to (2.7349581 2.7349581 2.7342725) with tilt (0 0 0) triclinic box = (-2.7349581 -2.7349581 -2.7349581) to (2.7349581 2.7349581 2.7349581) with tilt (0 0 0) triclinic box = (-2.7349581 -2.7349581 -2.7349581) to (2.7349581 2.7349581 2.7349581) with tilt (0 0 0) triclinic box = (-2.7349581 -2.7349581 -2.7349581) to (2.7349581 2.7349581 2.7349581) with tilt (0 0 0) triclinic box = (-2.7349581 -2.7349581 -2.7349581) to (2.7349581 2.7349581 2.7349581) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.0922253e-15 -0.98228333 -6806.191 -6806.191 -6806.191 2.3289685e-11 1.8300694e-11 3.3286443e-13 -22.651992 -6717.1883 -6717.1883 -6717.1883 2.2985132e-11 1.8061381e-11 3.2851165e-13 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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7356438 -2.7349581 -2.7349581) to (2.7356438 2.7349581 2.7349581) with tilt (0 0 0) triclinic box = (-2.7356438 -2.7356438 -2.7349581) to (2.7356438 2.7356438 2.7349581) with tilt (0 0 0) triclinic box = (-2.7356438 -2.7356438 -2.7356438) to (2.7356438 2.7356438 2.7356438) with tilt (0 0 0) triclinic box = (-2.7356438 -2.7356438 -2.7356438) to (2.7356438 2.7356438 2.7356438) with tilt (0 0 0) triclinic box = (-2.7356438 -2.7356438 -2.7356438) to (2.7356438 2.7356438 2.7356438) with tilt (0 0 0) triclinic box = (-2.7356438 -2.7356438 -2.7356438) to (2.7356438 2.7356438 2.7356438) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9859328e-15 -0.9821507 -7001.1454 -7001.1454 -7001.1454 -2.4269575e-11 -2.4185399e-11 -7.8591146e-12 -22.648933 -6909.5932 -6909.5932 -6909.5932 -2.3952208e-11 -2.3869133e-11 -7.7563431e-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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7363294 -2.7356438 -2.7356438) to (2.7363294 2.7356438 2.7356438) with tilt (0 0 0) triclinic box = (-2.7363294 -2.7363294 -2.7356438) to (2.7363294 2.7363294 2.7356438) with tilt (0 0 0) triclinic box = (-2.7363294 -2.7363294 -2.7363294) to (2.7363294 2.7363294 2.7363294) with tilt (0 0 0) triclinic box = (-2.7363294 -2.7363294 -2.7363294) to (2.7363294 2.7363294 2.7363294) with tilt (0 0 0) triclinic box = (-2.7363294 -2.7363294 -2.7363294) to (2.7363294 2.7363294 2.7363294) with tilt (0 0 0) triclinic box = (-2.7363294 -2.7363294 -2.7363294) to (2.7363294 2.7363294 2.7363294) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.566066e-15 -0.98201428 -7194.8228 -7194.8228 -7194.8228 -6.4147671e-12 -6.93054e-12 -1.2041586e-11 -22.645787 -7100.7381 -7100.7381 -7100.7381 -6.3308829e-12 -6.8399112e-12 -1.1884122e-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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.737015 -2.7363294 -2.7363294) to (2.737015 2.7363294 2.7363294) with tilt (0 0 0) triclinic box = (-2.737015 -2.737015 -2.7363294) to (2.737015 2.737015 2.7363294) with tilt (0 0 0) triclinic box = (-2.737015 -2.737015 -2.737015) to (2.737015 2.737015 2.737015) with tilt (0 0 0) triclinic box = (-2.737015 -2.737015 -2.737015) to (2.737015 2.737015 2.737015) with tilt (0 0 0) triclinic box = (-2.737015 -2.737015 -2.737015) to (2.737015 2.737015 2.737015) with tilt (0 0 0) triclinic box = (-2.737015 -2.737015 -2.737015) to (2.737015 2.737015 2.737015) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.0426898e-15 -0.98187407 -7387.2301 -7387.2301 -7387.2301 1.2207828e-11 1.0119528e-11 9.1934008e-12 -22.642554 -7290.6293 -7290.6293 -7290.6293 1.2048189e-11 9.9871975e-12 9.0731812e-12 Loop time of 6.51e-07 on 1 procs for 0 steps with 4 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7377006 -2.737015 -2.737015) to (2.7377006 2.737015 2.737015) with tilt (0 0 0) triclinic box = (-2.7377006 -2.7377006 -2.737015) to (2.7377006 2.7377006 2.737015) with tilt (0 0 0) triclinic box = (-2.7377006 -2.7377006 -2.7377006) to (2.7377006 2.7377006 2.7377006) with tilt (0 0 0) triclinic box = (-2.7377006 -2.7377006 -2.7377006) to (2.7377006 2.7377006 2.7377006) with tilt (0 0 0) triclinic box = (-2.7377006 -2.7377006 -2.7377006) to (2.7377006 2.7377006 2.7377006) with tilt (0 0 0) triclinic box = (-2.7377006 -2.7377006 -2.7377006) to (2.7377006 2.7377006 2.7377006) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.7552185e-15 -0.98173011 -7578.3738 -7578.3738 -7578.3738 1.8808544e-11 2.014669e-11 -7.2540421e-12 -22.639234 -7479.2734 -7479.2734 -7479.2734 1.8562589e-11 1.9883237e-11 -7.1591829e-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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7383863 -2.7377006 -2.7377006) to (2.7383863 2.7377006 2.7377006) with tilt (0 0 0) triclinic box = (-2.7383863 -2.7383863 -2.7377006) to (2.7383863 2.7383863 2.7377006) with tilt (0 0 0) triclinic box = (-2.7383863 -2.7383863 -2.7383863) to (2.7383863 2.7383863 2.7383863) with tilt (0 0 0) triclinic box = (-2.7383863 -2.7383863 -2.7383863) to (2.7383863 2.7383863 2.7383863) with tilt (0 0 0) triclinic box = (-2.7383863 -2.7383863 -2.7383863) to (2.7383863 2.7383863 2.7383863) with tilt (0 0 0) triclinic box = (-2.7383863 -2.7383863 -2.7383863) to (2.7383863 2.7383863 2.7383863) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.9092787e-15 -0.9815824 -7768.2605 -7768.2605 -7768.2605 2.2668773e-11 2.3303311e-11 -5.6051887e-12 -22.635828 -7666.677 -7666.677 -7666.677 2.237234e-11 2.299858e-11 -5.5318911e-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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7390719 -2.7383863 -2.7383863) to (2.7390719 2.7383863 2.7383863) with tilt (0 0 0) triclinic box = (-2.7390719 -2.7390719 -2.7383863) to (2.7390719 2.7390719 2.7383863) with tilt (0 0 0) triclinic box = (-2.7390719 -2.7390719 -2.7390719) to (2.7390719 2.7390719 2.7390719) with tilt (0 0 0) triclinic box = (-2.7390719 -2.7390719 -2.7390719) to (2.7390719 2.7390719 2.7390719) with tilt (0 0 0) triclinic box = (-2.7390719 -2.7390719 -2.7390719) to (2.7390719 2.7390719 2.7390719) with tilt (0 0 0) triclinic box = (-2.7390719 -2.7390719 -2.7390719) to (2.7390719 2.7390719 2.7390719) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.5764467e-15 -0.98143098 -7956.8968 -7956.8968 -7956.8968 -1.6971846e-11 -1.2654702e-11 -1.1589045e-11 -22.632336 -7852.8466 -7852.8466 -7852.8466 -1.674991e-11 -1.248922e-11 -1.1437498e-11 Loop time of 5.31e-07 on 1 procs for 0 steps with 4 atoms 188.3% 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 | | 5.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7397575 -2.7390719 -2.7390719) to (2.7397575 2.7390719 2.7390719) with tilt (0 0 0) triclinic box = (-2.7397575 -2.7397575 -2.7390719) to (2.7397575 2.7397575 2.7390719) with tilt (0 0 0) triclinic box = (-2.7397575 -2.7397575 -2.7397575) to (2.7397575 2.7397575 2.7397575) with tilt (0 0 0) triclinic box = (-2.7397575 -2.7397575 -2.7397575) to (2.7397575 2.7397575 2.7397575) with tilt (0 0 0) triclinic box = (-2.7397575 -2.7397575 -2.7397575) to (2.7397575 2.7397575 2.7397575) with tilt (0 0 0) triclinic box = (-2.7397575 -2.7397575 -2.7397575) to (2.7397575 2.7397575 2.7397575) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 7.9052163e-15 -0.98127585 -8144.2893 -8144.2893 -8144.2893 -3.2335663e-11 -3.0969448e-11 -7.9116738e-13 -22.628759 -8037.7886 -8037.7886 -8037.7886 -3.1912819e-11 -3.0564469e-11 -7.808215e-13 Loop time of 4e-07 on 1 procs for 0 steps with 4 atoms 250.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7404431 -2.7397575 -2.7397575) to (2.7404431 2.7397575 2.7397575) with tilt (0 0 0) triclinic box = (-2.7404431 -2.7404431 -2.7397575) to (2.7404431 2.7404431 2.7397575) with tilt (0 0 0) triclinic box = (-2.7404431 -2.7404431 -2.7404431) to (2.7404431 2.7404431 2.7404431) with tilt (0 0 0) triclinic box = (-2.7404431 -2.7404431 -2.7404431) to (2.7404431 2.7404431 2.7404431) with tilt (0 0 0) triclinic box = (-2.7404431 -2.7404431 -2.7404431) to (2.7404431 2.7404431 2.7404431) with tilt (0 0 0) triclinic box = (-2.7404431 -2.7404431 -2.7404431) to (2.7404431 2.7404431 2.7404431) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.7828256e-15 -0.98111705 -8330.4444 -8330.4444 -8330.4444 1.6110196e-11 1.5433695e-11 4.037782e-12 -22.625097 -8221.5094 -8221.5094 -8221.5094 1.5899527e-11 1.5231873e-11 3.984981e-12 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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7411288 -2.7404431 -2.7404431) to (2.7411288 2.7404431 2.7404431) with tilt (0 0 0) triclinic box = (-2.7411288 -2.7411288 -2.7404431) to (2.7411288 2.7411288 2.7404431) with tilt (0 0 0) triclinic box = (-2.7411288 -2.7411288 -2.7411288) to (2.7411288 2.7411288 2.7411288) with tilt (0 0 0) triclinic box = (-2.7411288 -2.7411288 -2.7411288) to (2.7411288 2.7411288 2.7411288) with tilt (0 0 0) triclinic box = (-2.7411288 -2.7411288 -2.7411288) to (2.7411288 2.7411288 2.7411288) with tilt (0 0 0) triclinic box = (-2.7411288 -2.7411288 -2.7411288) to (2.7411288 2.7411288 2.7411288) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 8.8777216e-15 -0.98095459 -8515.3686 -8515.3686 -8515.3686 -8.8158548e-12 -6.7233568e-12 1.9161419e-11 -22.62135 -8404.0154 -8404.0154 -8404.0154 -8.7005722e-12 -6.6354373e-12 1.891085e-11 Loop time of 4.51e-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 | | 4.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7418144 -2.7411288 -2.7411288) to (2.7418144 2.7411288 2.7411288) with tilt (0 0 0) triclinic box = (-2.7418144 -2.7418144 -2.7411288) to (2.7418144 2.7418144 2.7411288) with tilt (0 0 0) triclinic box = (-2.7418144 -2.7418144 -2.7418144) to (2.7418144 2.7418144 2.7418144) with tilt (0 0 0) triclinic box = (-2.7418144 -2.7418144 -2.7418144) to (2.7418144 2.7418144 2.7418144) with tilt (0 0 0) triclinic box = (-2.7418144 -2.7418144 -2.7418144) to (2.7418144 2.7418144 2.7418144) with tilt (0 0 0) triclinic box = (-2.7418144 -2.7418144 -2.7418144) to (2.7418144 2.7418144 2.7418144) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0196862e-14 -0.98078849 -8699.0684 -8699.0684 -8699.0684 -2.2124402e-13 -2.0928327e-12 1.1548456e-12 -22.61752 -8585.313 -8585.313 -8585.313 -2.1835087e-13 -2.0654653e-12 1.139744e-12 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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7425 -2.7418144 -2.7418144) to (2.7425 2.7418144 2.7418144) with tilt (0 0 0) triclinic box = (-2.7425 -2.7425 -2.7418144) to (2.7425 2.7425 2.7418144) with tilt (0 0 0) triclinic box = (-2.7425 -2.7425 -2.7425) to (2.7425 2.7425 2.7425) with tilt (0 0 0) triclinic box = (-2.7425 -2.7425 -2.7425) to (2.7425 2.7425 2.7425) with tilt (0 0 0) triclinic box = (-2.7425 -2.7425 -2.7425) to (2.7425 2.7425 2.7425) with tilt (0 0 0) triclinic box = (-2.7425 -2.7425 -2.7425) to (2.7425 2.7425 2.7425) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1785609e-14 -0.98061878 -8881.5502 -8881.5502 -8881.5502 8.3062222e-12 7.0059198e-12 5.322914e-12 -22.613606 -8765.4085 -8765.4085 -8765.4085 8.197604e-12 6.9143053e-12 5.2533076e-12 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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7431856 -2.7425 -2.7425) to (2.7431856 2.7425 2.7425) with tilt (0 0 0) triclinic box = (-2.7431856 -2.7431856 -2.7425) to (2.7431856 2.7431856 2.7425) with tilt (0 0 0) triclinic box = (-2.7431856 -2.7431856 -2.7431856) to (2.7431856 2.7431856 2.7431856) with tilt (0 0 0) triclinic box = (-2.7431856 -2.7431856 -2.7431856) to (2.7431856 2.7431856 2.7431856) with tilt (0 0 0) triclinic box = (-2.7431856 -2.7431856 -2.7431856) to (2.7431856 2.7431856 2.7431856) with tilt (0 0 0) triclinic box = (-2.7431856 -2.7431856 -2.7431856) to (2.7431856 2.7431856 2.7431856) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2758114e-14 -0.98044546 -9062.8202 -9062.8202 -9062.8202 1.1766928e-11 8.6234958e-12 8.781187e-12 -22.60961 -8944.3082 -8944.3082 -8944.3082 1.1613055e-11 8.5107286e-12 8.6663578e-12 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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7438713 -2.7431856 -2.7431856) to (2.7438713 2.7431856 2.7431856) with tilt (0 0 0) triclinic box = (-2.7438713 -2.7438713 -2.7431856) to (2.7438713 2.7438713 2.7431856) with tilt (0 0 0) triclinic box = (-2.7438713 -2.7438713 -2.7438713) to (2.7438713 2.7438713 2.7438713) with tilt (0 0 0) triclinic box = (-2.7438713 -2.7438713 -2.7438713) to (2.7438713 2.7438713 2.7438713) with tilt (0 0 0) triclinic box = (-2.7438713 -2.7438713 -2.7438713) to (2.7438713 2.7438713 2.7438713) with tilt (0 0 0) triclinic box = (-2.7438713 -2.7438713 -2.7438713) to (2.7438713 2.7438713 2.7438713) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1689321e-14 -0.98026857 -9242.885 -9242.885 -9242.885 -1.6578295e-11 -1.3021415e-11 -6.6363792e-12 -22.60553 -9122.0183 -9122.0183 -9122.0183 -1.6361505e-11 -1.2851138e-11 -6.5495971e-12 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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7445569 -2.7438713 -2.7438713) to (2.7445569 2.7438713 2.7438713) with tilt (0 0 0) triclinic box = (-2.7445569 -2.7445569 -2.7438713) to (2.7445569 2.7445569 2.7438713) with tilt (0 0 0) triclinic box = (-2.7445569 -2.7445569 -2.7445569) to (2.7445569 2.7445569 2.7445569) with tilt (0 0 0) triclinic box = (-2.7445569 -2.7445569 -2.7445569) to (2.7445569 2.7445569 2.7445569) with tilt (0 0 0) triclinic box = (-2.7445569 -2.7445569 -2.7445569) to (2.7445569 2.7445569 2.7445569) with tilt (0 0 0) triclinic box = (-2.7445569 -2.7445569 -2.7445569) to (2.7445569 2.7445569 2.7445569) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1978184e-14 -0.98008812 -9421.7508 -9421.7508 -9421.7508 -8.3304964e-13 -7.4172733e-13 5.0427842e-12 -22.601369 -9298.5451 -9298.5451 -9298.5451 -8.2215607e-13 -7.3202796e-13 4.976841e-12 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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7452425 -2.7445569 -2.7445569) to (2.7452425 2.7445569 2.7445569) with tilt (0 0 0) triclinic box = (-2.7452425 -2.7452425 -2.7445569) to (2.7452425 2.7452425 2.7445569) with tilt (0 0 0) triclinic box = (-2.7452425 -2.7452425 -2.7452425) to (2.7452425 2.7452425 2.7452425) with tilt (0 0 0) triclinic box = (-2.7452425 -2.7452425 -2.7452425) to (2.7452425 2.7452425 2.7452425) with tilt (0 0 0) triclinic box = (-2.7452425 -2.7452425 -2.7452425) to (2.7452425 2.7452425 2.7452425) with tilt (0 0 0) triclinic box = (-2.7452425 -2.7452425 -2.7452425) to (2.7452425 2.7452425 2.7452425) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2093729e-14 -0.97990413 -9599.4238 -9599.4238 -9599.4238 -1.0676672e-11 -9.7706277e-12 1.1534374e-12 -22.597126 -9473.8947 -9473.8947 -9473.8947 -1.0537056e-11 -9.6428598e-12 1.1383542e-12 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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7459281 -2.7452425 -2.7452425) to (2.7459281 2.7452425 2.7452425) with tilt (0 0 0) triclinic box = (-2.7459281 -2.7459281 -2.7452425) to (2.7459281 2.7459281 2.7452425) with tilt (0 0 0) triclinic box = (-2.7459281 -2.7459281 -2.7459281) to (2.7459281 2.7459281 2.7459281) with tilt (0 0 0) triclinic box = (-2.7459281 -2.7459281 -2.7459281) to (2.7459281 2.7459281 2.7459281) with tilt (0 0 0) triclinic box = (-2.7459281 -2.7459281 -2.7459281) to (2.7459281 2.7459281 2.7459281) with tilt (0 0 0) triclinic box = (-2.7459281 -2.7459281 -2.7459281) to (2.7459281 2.7459281 2.7459281) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.068793e-14 -0.97971662 -9775.9104 -9775.9104 -9775.9104 -7.14825e-12 -5.4012684e-12 3.7895223e-12 -22.592802 -9648.0734 -9648.0734 -9648.0734 -7.0547743e-12 -5.3306374e-12 3.7399678e-12 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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7466138 -2.7459281 -2.7459281) to (2.7466138 2.7459281 2.7459281) with tilt (0 0 0) triclinic box = (-2.7466138 -2.7466138 -2.7459281) to (2.7466138 2.7466138 2.7459281) with tilt (0 0 0) triclinic box = (-2.7466138 -2.7466138 -2.7466138) to (2.7466138 2.7466138 2.7466138) with tilt (0 0 0) triclinic box = (-2.7466138 -2.7466138 -2.7466138) to (2.7466138 2.7466138 2.7466138) with tilt (0 0 0) triclinic box = (-2.7466138 -2.7466138 -2.7466138) to (2.7466138 2.7466138 2.7466138) with tilt (0 0 0) triclinic box = (-2.7466138 -2.7466138 -2.7466138) to (2.7466138 2.7466138 2.7466138) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0235378e-14 -0.97952561 -9951.2167 -9951.2167 -9951.2167 -2.8619938e-11 -2.5353413e-11 -6.2035326e-12 -22.588397 -9821.0873 -9821.0873 -9821.0873 -2.8245683e-11 -2.5021873e-11 -6.1224107e-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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7472994 -2.7466138 -2.7466138) to (2.7472994 2.7466138 2.7466138) with tilt (0 0 0) triclinic box = (-2.7472994 -2.7472994 -2.7466138) to (2.7472994 2.7472994 2.7466138) with tilt (0 0 0) triclinic box = (-2.7472994 -2.7472994 -2.7472994) to (2.7472994 2.7472994 2.7472994) with tilt (0 0 0) triclinic box = (-2.7472994 -2.7472994 -2.7472994) to (2.7472994 2.7472994 2.7472994) with tilt (0 0 0) triclinic box = (-2.7472994 -2.7472994 -2.7472994) to (2.7472994 2.7472994 2.7472994) with tilt (0 0 0) triclinic box = (-2.7472994 -2.7472994 -2.7472994) to (2.7472994 2.7472994 2.7472994) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2209274e-14 -0.97933113 -10125.349 -10125.349 -10125.349 1.1512237e-11 1.2787816e-11 -1.6922706e-11 -22.583912 -9992.9425 -9992.9425 -9992.9425 1.1361694e-11 1.2620593e-11 -1.6701412e-11 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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.747985 -2.7472994 -2.7472994) to (2.747985 2.7472994 2.7472994) with tilt (0 0 0) triclinic box = (-2.747985 -2.747985 -2.7472994) to (2.747985 2.747985 2.7472994) with tilt (0 0 0) triclinic box = (-2.747985 -2.747985 -2.747985) to (2.747985 2.747985 2.747985) with tilt (0 0 0) triclinic box = (-2.747985 -2.747985 -2.747985) to (2.747985 2.747985 2.747985) with tilt (0 0 0) triclinic box = (-2.747985 -2.747985 -2.747985) to (2.747985 2.747985 2.747985) with tilt (0 0 0) triclinic box = (-2.747985 -2.747985 -2.747985) to (2.747985 2.747985 2.747985) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.34899e-14 -0.97913318 -10298.313 -10298.313 -10298.313 1.8467519e-11 1.5654583e-11 9.3276759e-12 -22.579348 -10163.645 -10163.645 -10163.645 1.8226024e-11 1.5449872e-11 9.2057003e-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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7486706 -2.747985 -2.747985) to (2.7486706 2.747985 2.747985) with tilt (0 0 0) triclinic box = (-2.7486706 -2.7486706 -2.747985) to (2.7486706 2.7486706 2.747985) with tilt (0 0 0) triclinic box = (-2.7486706 -2.7486706 -2.7486706) to (2.7486706 2.7486706 2.7486706) with tilt (0 0 0) triclinic box = (-2.7486706 -2.7486706 -2.7486706) to (2.7486706 2.7486706 2.7486706) with tilt (0 0 0) triclinic box = (-2.7486706 -2.7486706 -2.7486706) to (2.7486706 2.7486706 2.7486706) with tilt (0 0 0) triclinic box = (-2.7486706 -2.7486706 -2.7486706) to (2.7486706 2.7486706 2.7486706) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2859216e-14 -0.97893178 -10470.116 -10470.116 -10470.116 4.3682607e-13 1.854899e-12 -7.0543636e-12 -22.574703 -10333.201 -10333.201 -10333.201 4.3111381e-13 1.830643e-12 -6.9621155e-12 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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7493562 -2.7486706 -2.7486706) to (2.7493562 2.7486706 2.7486706) with tilt (0 0 0) triclinic box = (-2.7493562 -2.7493562 -2.7486706) to (2.7493562 2.7493562 2.7486706) with tilt (0 0 0) triclinic box = (-2.7493562 -2.7493562 -2.7493562) to (2.7493562 2.7493562 2.7493562) with tilt (0 0 0) triclinic box = (-2.7493562 -2.7493562 -2.7493562) to (2.7493562 2.7493562 2.7493562) with tilt (0 0 0) triclinic box = (-2.7493562 -2.7493562 -2.7493562) to (2.7493562 2.7493562 2.7493562) with tilt (0 0 0) triclinic box = (-2.7493562 -2.7493562 -2.7493562) to (2.7493562 2.7493562 2.7493562) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.099605e-14 -0.97872697 -10640.763 -10640.763 -10640.763 -4.0182423e-11 -3.7501796e-11 -1.1392787e-11 -22.56998 -10501.616 -10501.616 -10501.616 -3.9656968e-11 -3.7011395e-11 -1.1243806e-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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7500419 -2.7493562 -2.7493562) to (2.7500419 2.7493562 2.7493562) with tilt (0 0 0) triclinic box = (-2.7500419 -2.7500419 -2.7493562) to (2.7500419 2.7500419 2.7493562) with tilt (0 0 0) triclinic box = (-2.7500419 -2.7500419 -2.7500419) to (2.7500419 2.7500419 2.7500419) with tilt (0 0 0) triclinic box = (-2.7500419 -2.7500419 -2.7500419) to (2.7500419 2.7500419 2.7500419) with tilt (0 0 0) triclinic box = (-2.7500419 -2.7500419 -2.7500419) to (2.7500419 2.7500419 2.7500419) with tilt (0 0 0) triclinic box = (-2.7500419 -2.7500419 -2.7500419) to (2.7500419 2.7500419 2.7500419) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2661826e-14 -0.97851875 -10810.26 -10810.26 -10810.26 -2.0046383e-11 -1.7665995e-11 -1.5104654e-11 -22.565179 -10668.897 -10668.897 -10668.897 -1.9784242e-11 -1.7434981e-11 -1.4907135e-11 Loop time of 4.6e-07 on 1 procs for 0 steps with 4 atoms 217.4% 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 | | 4.6e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7507275 -2.7500419 -2.7500419) to (2.7507275 2.7500419 2.7500419) with tilt (0 0 0) triclinic box = (-2.7507275 -2.7507275 -2.7500419) to (2.7507275 2.7507275 2.7500419) with tilt (0 0 0) triclinic box = (-2.7507275 -2.7507275 -2.7507275) to (2.7507275 2.7507275 2.7507275) with tilt (0 0 0) triclinic box = (-2.7507275 -2.7507275 -2.7507275) to (2.7507275 2.7507275 2.7507275) with tilt (0 0 0) triclinic box = (-2.7507275 -2.7507275 -2.7507275) to (2.7507275 2.7507275 2.7507275) with tilt (0 0 0) triclinic box = (-2.7507275 -2.7507275 -2.7507275) to (2.7507275 2.7507275 2.7507275) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.3509158e-14 -0.97830715 -10978.614 -10978.614 -10978.614 -1.7240037e-11 -1.8251659e-11 -4.4066943e-12 -22.560299 -10835.049 -10835.049 -10835.049 -1.7014594e-11 -1.8012987e-11 -4.3490692e-12 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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7514131 -2.7507275 -2.7507275) to (2.7514131 2.7507275 2.7507275) with tilt (0 0 0) triclinic box = (-2.7514131 -2.7514131 -2.7507275) to (2.7514131 2.7514131 2.7507275) with tilt (0 0 0) triclinic box = (-2.7514131 -2.7514131 -2.7514131) to (2.7514131 2.7514131 2.7514131) with tilt (0 0 0) triclinic box = (-2.7514131 -2.7514131 -2.7514131) to (2.7514131 2.7514131 2.7514131) with tilt (0 0 0) triclinic box = (-2.7514131 -2.7514131 -2.7514131) to (2.7514131 2.7514131 2.7514131) with tilt (0 0 0) triclinic box = (-2.7514131 -2.7514131 -2.7514131) to (2.7514131 2.7514131 2.7514131) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6118553e-14 -0.97809218 -11145.83 -11145.83 -11145.83 -9.8403865e-12 -1.073799e-11 -3.9781052e-12 -22.555342 -11000.079 -11000.079 -11000.079 -9.7117064e-12 -1.0597572e-11 -3.9260846e-12 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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7520988 -2.7514131 -2.7514131) to (2.7520988 2.7514131 2.7514131) with tilt (0 0 0) triclinic box = (-2.7520988 -2.7520988 -2.7514131) to (2.7520988 2.7520988 2.7514131) with tilt (0 0 0) triclinic box = (-2.7520988 -2.7520988 -2.7520988) to (2.7520988 2.7520988 2.7520988) with tilt (0 0 0) triclinic box = (-2.7520988 -2.7520988 -2.7520988) to (2.7520988 2.7520988 2.7520988) with tilt (0 0 0) triclinic box = (-2.7520988 -2.7520988 -2.7520988) to (2.7520988 2.7520988 2.7520988) with tilt (0 0 0) triclinic box = (-2.7520988 -2.7520988 -2.7520988) to (2.7520988 2.7520988 2.7520988) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6484446e-14 -0.97787386 -11311.914 -11311.914 -11311.914 -3.8077229e-12 -2.4946695e-12 8.169982e-12 -22.550307 -11163.991 -11163.991 -11163.991 -3.7579303e-12 -2.4620474e-12 8.0631454e-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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7527844 -2.7520988 -2.7520988) to (2.7527844 2.7520988 2.7520988) with tilt (0 0 0) triclinic box = (-2.7527844 -2.7527844 -2.7520988) to (2.7527844 2.7527844 2.7520988) with tilt (0 0 0) triclinic box = (-2.7527844 -2.7527844 -2.7527844) to (2.7527844 2.7527844 2.7527844) with tilt (0 0 0) triclinic box = (-2.7527844 -2.7527844 -2.7527844) to (2.7527844 2.7527844 2.7527844) with tilt (0 0 0) triclinic box = (-2.7527844 -2.7527844 -2.7527844) to (2.7527844 2.7527844 2.7527844) with tilt (0 0 0) triclinic box = (-2.7527844 -2.7527844 -2.7527844) to (2.7527844 2.7527844 2.7527844) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7264376e-14 -0.97765221 -11476.873 -11476.873 -11476.873 1.4507632e-12 3.2530004e-12 -1.2424927e-11 -22.545196 -11326.793 -11326.793 -11326.793 1.4317919e-12 3.2104618e-12 -1.2262449e-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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.75347 -2.7527844 -2.7527844) to (2.75347 2.7527844 2.7527844) with tilt (0 0 0) triclinic box = (-2.75347 -2.75347 -2.7527844) to (2.75347 2.75347 2.7527844) with tilt (0 0 0) triclinic box = (-2.75347 -2.75347 -2.75347) to (2.75347 2.75347 2.75347) with tilt (0 0 0) triclinic box = (-2.75347 -2.75347 -2.75347) to (2.75347 2.75347 2.75347) with tilt (0 0 0) triclinic box = (-2.75347 -2.75347 -2.75347) to (2.75347 2.75347 2.75347) with tilt (0 0 0) triclinic box = (-2.75347 -2.75347 -2.75347) to (2.75347 2.75347 2.75347) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7225861e-14 -0.97742726 -11640.712 -11640.712 -11640.712 -1.3114022e-13 -5.3279815e-13 -5.6838898e-12 -22.540008 -11488.489 -11488.489 -11488.489 -1.2942534e-13 -5.2583089e-13 -5.6095631e-12 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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7541556 -2.75347 -2.75347) to (2.7541556 2.75347 2.75347) with tilt (0 0 0) triclinic box = (-2.7541556 -2.7541556 -2.75347) to (2.7541556 2.7541556 2.75347) with tilt (0 0 0) triclinic box = (-2.7541556 -2.7541556 -2.7541556) to (2.7541556 2.7541556 2.7541556) with tilt (0 0 0) triclinic box = (-2.7541556 -2.7541556 -2.7541556) to (2.7541556 2.7541556 2.7541556) with tilt (0 0 0) triclinic box = (-2.7541556 -2.7541556 -2.7541556) to (2.7541556 2.7541556 2.7541556) with tilt (0 0 0) triclinic box = (-2.7541556 -2.7541556 -2.7541556) to (2.7541556 2.7541556 2.7541556) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6214841e-14 -0.97719901 -11803.437 -11803.437 -11803.437 1.464259e-11 1.1004517e-11 6.1440559e-12 -22.534745 -11649.086 -11649.086 -11649.086 1.4451112e-11 1.0860614e-11 6.0637117e-12 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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7548413 -2.7541556 -2.7541556) to (2.7548413 2.7541556 2.7541556) with tilt (0 0 0) triclinic box = (-2.7548413 -2.7548413 -2.7541556) to (2.7548413 2.7548413 2.7541556) with tilt (0 0 0) triclinic box = (-2.7548413 -2.7548413 -2.7548413) to (2.7548413 2.7548413 2.7548413) with tilt (0 0 0) triclinic box = (-2.7548413 -2.7548413 -2.7548413) to (2.7548413 2.7548413 2.7548413) with tilt (0 0 0) triclinic box = (-2.7548413 -2.7548413 -2.7548413) to (2.7548413 2.7548413 2.7548413) with tilt (0 0 0) triclinic box = (-2.7548413 -2.7548413 -2.7548413) to (2.7548413 2.7548413 2.7548413) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5146048e-14 -0.97696749 -11965.054 -11965.054 -11965.054 -2.3335433e-11 -2.3145828e-11 -1.0777219e-11 -22.529406 -11808.59 -11808.59 -11808.59 -2.3030282e-11 -2.2843157e-11 -1.0636288e-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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7555269 -2.7548413 -2.7548413) to (2.7555269 2.7548413 2.7548413) with tilt (0 0 0) triclinic box = (-2.7555269 -2.7555269 -2.7548413) to (2.7555269 2.7555269 2.7548413) with tilt (0 0 0) triclinic box = (-2.7555269 -2.7555269 -2.7555269) to (2.7555269 2.7555269 2.7555269) with tilt (0 0 0) triclinic box = (-2.7555269 -2.7555269 -2.7555269) to (2.7555269 2.7555269 2.7555269) with tilt (0 0 0) triclinic box = (-2.7555269 -2.7555269 -2.7555269) to (2.7555269 2.7555269 2.7555269) with tilt (0 0 0) triclinic box = (-2.7555269 -2.7555269 -2.7555269) to (2.7555269 2.7555269 2.7555269) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.3749877e-14 -0.97673272 -12125.569 -12125.569 -12125.569 -1.5863394e-11 -1.4536704e-11 -1.0760536e-11 -22.523992 -11967.006 -11967.006 -11967.006 -1.5655953e-11 -1.4346611e-11 -1.0619823e-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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7562125 -2.7555269 -2.7555269) to (2.7562125 2.7555269 2.7555269) with tilt (0 0 0) triclinic box = (-2.7562125 -2.7562125 -2.7555269) to (2.7562125 2.7562125 2.7555269) with tilt (0 0 0) triclinic box = (-2.7562125 -2.7562125 -2.7562125) to (2.7562125 2.7562125 2.7562125) with tilt (0 0 0) triclinic box = (-2.7562125 -2.7562125 -2.7562125) to (2.7562125 2.7562125 2.7562125) with tilt (0 0 0) triclinic box = (-2.7562125 -2.7562125 -2.7562125) to (2.7562125 2.7562125 2.7562125) with tilt (0 0 0) triclinic box = (-2.7562125 -2.7562125 -2.7562125) to (2.7562125 2.7562125 2.7562125) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.3749877e-14 -0.97649471 -12284.987 -12284.987 -12284.987 -4.2251747e-13 1.6492929e-13 -9.2328812e-12 -22.518503 -12124.34 -12124.34 -12124.34 -4.1699232e-13 1.6277256e-13 -9.1121453e-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: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 4927.7320983221206916 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (-2.7287875 -2.7562125 -2.7562125) to (2.7287875 2.7562125 2.7562125) with tilt (0 0 0) triclinic box = (-2.7287875 -2.7287875 -2.7562125) to (2.7287875 2.7287875 2.7562125) with tilt (0 0 0) triclinic box = (-2.7287875 -2.7287875 -2.7287875) to (2.7287875 2.7287875 2.7287875) with tilt (0 0 0) triclinic box = (-2.7287875 -2.7287875 -2.7287875) to (2.7287875 2.7287875 2.7287875) with tilt (0 0 0) triclinic box = (-2.7287875 -2.7287875 -2.7287875) to (2.7287875 2.7287875 2.7287875) with tilt (0 0 0) triclinic box = (-2.7287875 -2.7287875 -2.7287875) to (2.7287875 2.7287875 2.7287875) with tilt (0 0 0) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 0 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 7.08 | 7.08 | 7.08 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -0.98330243 -4993.0245 -4993.0245 -4993.0245 1.8638911e-11 1.7330222e-11 -1.8734526e-11 -22.675493 -4927.7321 -4927.7321 -4927.7321 1.8395175e-11 1.71036e-11 -1.848954e-11 58 0 -0.98439208 -8.0065488e-06 -8.0065287e-06 -8.0065631e-06 8.9071677e-13 -2.5067174e-12 7.6343399e-12 -22.700621 -7.9018493e-06 -7.9018295e-06 -7.9018635e-06 8.7906911e-13 -2.4739377e-12 7.5345077e-12 Loop time of 0.00157735 on 1 procs for 58 steps with 4 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.6754929053822 -22.700620828629 -22.7006208286292 Force two-norm initial, final = 20.234046 3.2082334e-08 Force max component initial, final = 11.682132 1.8522782e-08 Final line search alpha, max atom move = 1 1.8522782e-08 Iterations, force evaluations = 58 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00062295 | 0.00062295 | 0.00062295 | 0.0 | 39.49 Bond | 8.444e-06 | 8.444e-06 | 8.444e-06 | 0.0 | 0.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024531 | 0.00024531 | 0.00024531 | 0.0 | 15.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.519e-06 | 4.519e-06 | 4.519e-06 | 0.0 | 0.29 Other | | 0.0006961 | | | 44.13 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 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 : 58 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 58 3.5270167e-14 -0.98439208 -8.0065495e-06 -8.0065139e-06 -8.0065478e-06 5.9055268e-13 -6.8179677e-13 -1.2596208e-11 -22.700621 -7.90185e-06 -7.9018148e-06 -7.9018483e-06 5.8283018e-13 -6.7288109e-13 -1.2431491e-11 59 3.5270167e-14 -0.98439208 -8.0065479e-06 -8.006512e-06 -8.006547e-06 9.2238836e-13 -5.853131e-13 -1.1824027e-11 -22.700621 -7.9018484e-06 -7.901813e-06 -7.9018476e-06 9.1032653e-13 -5.7765912e-13 -1.1669407e-11 Loop time of 6.38e-05 on 1 procs for 1 steps with 4 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -22.7006208286292 -22.7006208286292 -22.7006208286292 Force two-norm initial, final = 1.6296865e-12 1.6299136e-12 Force max component initial, final = 8.1334939e-13 8.1334939e-13 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.644e-05 | 2.644e-05 | 2.644e-05 | 0.0 | 41.44 Bond | 6.21e-07 | 6.21e-07 | 6.21e-07 | 0.0 | 0.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2251e-05 | 1.2251e-05 | 1.2251e-05 | 0.0 | 19.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.449e-05 | | | 38.38 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (5.42688402534394, 0.0, 0.0) Angstrom Relaxed b = (6.24848491671664e-17, 5.42688402534394, 0.0) Angstrom Relaxed c = (7.64100063837257e-17, -7.60402328267194e-17, 5.42688402534394) Angstrom Energy per atom = -0.984392080220648 eV/atom ====================================== 5.42688402534394 5.42688402534394 5.42688402534394 6.24848491671664e-17 7.64100063837257e-17 -7.60402328267194e-17 -0.984392080220648 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