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 = (-2.5805 -2.5805 -2.5805) to (2.5805 2.5805 2.5805) 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 = 0.007 seconds Changing box ... triclinic box = (-2.5805 -2.5805 -2.5805) to (2.5805 2.5805 2.5805) 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 = (-2.5675975 -2.5805 -2.5805) to (2.5675975 2.5805 2.5805) with tilt (0 0 0) triclinic box = (-2.5675975 -2.5675975 -2.5805) to (2.5675975 2.5675975 2.5805) with tilt (0 0 0) triclinic box = (-2.5675975 -2.5675975 -2.5675975) to (2.5675975 2.5675975 2.5675975) with tilt (0 0 0) triclinic box = (-2.5675975 -2.5675975 -2.5675975) to (2.5675975 2.5675975 2.5675975) with tilt (0 0 0) triclinic box = (-2.5675975 -2.5675975 -2.5675975) to (2.5675975 2.5675975 2.5675975) with tilt (0 0 0) triclinic box = (-2.5675975 -2.5675975 -2.5675975) to (2.5675975 2.5675975 2.5675975) 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 1.1496746e-14 -2.325255 2018.7246 2018.7246 2018.7246 -9.8899509e-13 -1.1399347e-12 -2.9263884e-12 -53.621654 1992.3263 1992.3263 1992.3263 -9.7606227e-13 -1.1250281e-12 -2.8881208e-12 Loop time of 2.545e-06 on 1 procs for 0 steps with 4 atoms 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.545e-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 = (-2.5682426 -2.5675975 -2.5675975) to (2.5682426 2.5675975 2.5675975) with tilt (0 0 0) triclinic box = (-2.5682426 -2.5682426 -2.5675975) to (2.5682426 2.5682426 2.5675975) with tilt (0 0 0) triclinic box = (-2.5682426 -2.5682426 -2.5682426) to (2.5682426 2.5682426 2.5682426) with tilt (0 0 0) triclinic box = (-2.5682426 -2.5682426 -2.5682426) to (2.5682426 2.5682426 2.5682426) with tilt (0 0 0) triclinic box = (-2.5682426 -2.5682426 -2.5682426) to (2.5682426 2.5682426 2.5682426) with tilt (0 0 0) triclinic box = (-2.5682426 -2.5682426 -2.5682426) to (2.5682426 2.5682426 2.5682426) 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 1.4212058e-14 -2.3252818 1346.5908 1346.5908 1346.5908 -3.0239642e-12 -1.1465331e-11 9.1852096e-12 -53.622272 1328.9818 1328.9818 1328.9818 -2.9844206e-12 -1.1315401e-11 9.0650971e-12 Loop time of 9.12e-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 | | 9.12e-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 = (-2.5688878 -2.5682426 -2.5682426) to (2.5688878 2.5682426 2.5682426) with tilt (0 0 0) triclinic box = (-2.5688878 -2.5688878 -2.5682426) to (2.5688878 2.5688878 2.5682426) with tilt (0 0 0) triclinic box = (-2.5688878 -2.5688878 -2.5688878) to (2.5688878 2.5688878 2.5688878) with tilt (0 0 0) triclinic box = (-2.5688878 -2.5688878 -2.5688878) to (2.5688878 2.5688878 2.5688878) with tilt (0 0 0) triclinic box = (-2.5688878 -2.5688878 -2.5688878) to (2.5688878 2.5688878 2.5688878) with tilt (0 0 0) triclinic box = (-2.5688878 -2.5688878 -2.5688878) to (2.5688878 2.5688878 2.5688878) 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 1.7331778e-14 -2.3252979 678.65322 678.65322 678.65322 3.6476066e-11 2.8191431e-11 1.3145361e-11 -53.622644 669.77865 669.77865 669.77865 3.5999078e-11 2.7822779e-11 1.2973462e-11 Loop time of 8.01e-07 on 1 procs for 0 steps with 4 atoms 124.8% 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 | | 8.01e-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 = (-2.5695329 -2.5688878 -2.5688878) to (2.5695329 2.5688878 2.5688878) with tilt (0 0 0) triclinic box = (-2.5695329 -2.5695329 -2.5688878) to (2.5695329 2.5695329 2.5688878) with tilt (0 0 0) triclinic box = (-2.5695329 -2.5695329 -2.5695329) to (2.5695329 2.5695329 2.5695329) with tilt (0 0 0) triclinic box = (-2.5695329 -2.5695329 -2.5695329) to (2.5695329 2.5695329 2.5695329) with tilt (0 0 0) triclinic box = (-2.5695329 -2.5695329 -2.5695329) to (2.5695329 2.5695329 2.5695329) with tilt (0 0 0) triclinic box = (-2.5695329 -2.5695329 -2.5695329) to (2.5695329 2.5695329 2.5695329) 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 1.5617857e-14 -2.3253034 14.890206 14.890206 14.890206 6.75414e-11 6.5205622e-11 2.6867668e-11 -53.622771 14.695491 14.695491 14.695491 6.665818e-11 6.4352945e-11 2.6516326e-11 Loop time of 6.42e-07 on 1 procs for 0 steps with 4 atoms 155.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-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 = (-2.570178 -2.5695329 -2.5695329) to (2.570178 2.5695329 2.5695329) with tilt (0 0 0) triclinic box = (-2.570178 -2.570178 -2.5695329) to (2.570178 2.570178 2.5695329) with tilt (0 0 0) triclinic box = (-2.570178 -2.570178 -2.570178) to (2.570178 2.570178 2.570178) with tilt (0 0 0) triclinic box = (-2.570178 -2.570178 -2.570178) to (2.570178 2.570178 2.570178) with tilt (0 0 0) triclinic box = (-2.570178 -2.570178 -2.570178) to (2.570178 2.570178 2.570178) with tilt (0 0 0) triclinic box = (-2.570178 -2.570178 -2.570178) to (2.570178 2.570178 2.570178) 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 1.6542219e-14 -2.3252984 -644.71975 -644.71975 -644.71975 -2.7418661e-12 4.7614581e-12 3.2079214e-11 -53.622655 -636.28892 -636.28892 -636.28892 -2.7060114e-12 4.6991938e-12 3.1659722e-11 Loop time of 9.92e-07 on 1 procs for 0 steps with 4 atoms 100.8% 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 | | 9.92e-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 = (-2.5708231 -2.570178 -2.570178) to (2.5708231 2.570178 2.570178) with tilt (0 0 0) triclinic box = (-2.5708231 -2.5708231 -2.570178) to (2.5708231 2.5708231 2.570178) with tilt (0 0 0) triclinic box = (-2.5708231 -2.5708231 -2.5708231) to (2.5708231 2.5708231 2.5708231) with tilt (0 0 0) triclinic box = (-2.5708231 -2.5708231 -2.5708231) to (2.5708231 2.5708231 2.5708231) with tilt (0 0 0) triclinic box = (-2.5708231 -2.5708231 -2.5708231) to (2.5708231 2.5708231 2.5708231) with tilt (0 0 0) triclinic box = (-2.5708231 -2.5708231 -2.5708231) to (2.5708231 2.5708231 2.5708231) 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 1.7967276e-14 -2.3252829 -1300.1981 -1300.1981 -1300.1981 2.9987696e-12 1.1986036e-11 -3.6360763e-11 -53.622297 -1283.1957 -1283.1957 -1283.1957 2.9595555e-12 1.1829297e-11 -3.5885283e-11 Loop time of 7.62e-07 on 1 procs for 0 steps with 4 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = (-2.5714683 -2.5708231 -2.5708231) to (2.5714683 2.5708231 2.5708231) with tilt (0 0 0) triclinic box = (-2.5714683 -2.5714683 -2.5708231) to (2.5714683 2.5714683 2.5708231) with tilt (0 0 0) triclinic box = (-2.5714683 -2.5714683 -2.5714683) to (2.5714683 2.5714683 2.5714683) with tilt (0 0 0) triclinic box = (-2.5714683 -2.5714683 -2.5714683) to (2.5714683 2.5714683 2.5714683) with tilt (0 0 0) triclinic box = (-2.5714683 -2.5714683 -2.5714683) to (2.5714683 2.5714683 2.5714683) with tilt (0 0 0) triclinic box = (-2.5714683 -2.5714683 -2.5714683) to (2.5714683 2.5714683 2.5714683) 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 1.7601383e-14 -2.3252569 -1951.5661 -1951.5661 -1951.5661 -1.0659965e-10 -1.005135e-10 -4.9162795e-11 -53.621698 -1926.046 -1926.046 -1926.046 -1.0520568e-10 -9.9199116e-11 -4.8519906e-11 Loop time of 6.21e-07 on 1 procs for 0 steps with 4 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = (-2.5721134 -2.5714683 -2.5714683) to (2.5721134 2.5714683 2.5714683) with tilt (0 0 0) triclinic box = (-2.5721134 -2.5721134 -2.5714683) to (2.5721134 2.5721134 2.5714683) with tilt (0 0 0) triclinic box = (-2.5721134 -2.5721134 -2.5721134) to (2.5721134 2.5721134 2.5721134) with tilt (0 0 0) triclinic box = (-2.5721134 -2.5721134 -2.5721134) to (2.5721134 2.5721134 2.5721134) with tilt (0 0 0) triclinic box = (-2.5721134 -2.5721134 -2.5721134) to (2.5721134 2.5721134 2.5721134) with tilt (0 0 0) triclinic box = (-2.5721134 -2.5721134 -2.5721134) to (2.5721134 2.5721134 2.5721134) 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 1.3499529e-14 -2.3252205 -2598.845 -2598.845 -2598.845 -4.1630185e-11 -4.5745907e-11 -9.4696093e-12 -53.62086 -2564.8606 -2564.8606 -2564.8606 -4.1085798e-11 -4.51477e-11 -9.3457778e-12 Loop time of 6.32e-07 on 1 procs for 0 steps with 4 atoms 158.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = (-2.5727585 -2.5721134 -2.5721134) to (2.5727585 2.5721134 2.5721134) with tilt (0 0 0) triclinic box = (-2.5727585 -2.5727585 -2.5721134) to (2.5727585 2.5727585 2.5721134) with tilt (0 0 0) triclinic box = (-2.5727585 -2.5727585 -2.5727585) to (2.5727585 2.5727585 2.5727585) with tilt (0 0 0) triclinic box = (-2.5727585 -2.5727585 -2.5727585) to (2.5727585 2.5727585 2.5727585) with tilt (0 0 0) triclinic box = (-2.5727585 -2.5727585 -2.5727585) to (2.5727585 2.5727585 2.5727585) with tilt (0 0 0) triclinic box = (-2.5727585 -2.5727585 -2.5727585) to (2.5727585 2.5727585 2.5727585) 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 1.263294e-14 -2.3251738 -3242.056 -3242.056 -3242.056 2.5463732e-11 2.2938626e-11 -2.7828348e-11 -53.619783 -3199.6605 -3199.6605 -3199.6605 2.5130749e-11 2.2638664e-11 -2.7464444e-11 Loop time of 7.02e-07 on 1 procs for 0 steps with 4 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = (-2.5734036 -2.5727585 -2.5727585) to (2.5734036 2.5727585 2.5727585) with tilt (0 0 0) triclinic box = (-2.5734036 -2.5734036 -2.5727585) to (2.5734036 2.5734036 2.5727585) with tilt (0 0 0) triclinic box = (-2.5734036 -2.5734036 -2.5734036) to (2.5734036 2.5734036 2.5734036) with tilt (0 0 0) triclinic box = (-2.5734036 -2.5734036 -2.5734036) to (2.5734036 2.5734036 2.5734036) with tilt (0 0 0) triclinic box = (-2.5734036 -2.5734036 -2.5734036) to (2.5734036 2.5734036 2.5734036) with tilt (0 0 0) triclinic box = (-2.5734036 -2.5734036 -2.5734036) to (2.5734036 2.5734036 2.5734036) 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 1.2344077e-14 -2.3251169 -3881.2199 -3881.2199 -3881.2199 5.1277882e-11 5.2727684e-11 -5.2375835e-11 -53.618469 -3830.4663 -3830.4663 -3830.4663 5.0607335e-11 5.2038178e-11 -5.169093e-11 Loop time of 6.01e-07 on 1 procs for 0 steps with 4 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = (-2.5740487 -2.5734036 -2.5734036) to (2.5740487 2.5734036 2.5734036) with tilt (0 0 0) triclinic box = (-2.5740487 -2.5740487 -2.5734036) to (2.5740487 2.5740487 2.5734036) with tilt (0 0 0) triclinic box = (-2.5740487 -2.5740487 -2.5740487) to (2.5740487 2.5740487 2.5740487) with tilt (0 0 0) triclinic box = (-2.5740487 -2.5740487 -2.5740487) to (2.5740487 2.5740487 2.5740487) with tilt (0 0 0) triclinic box = (-2.5740487 -2.5740487 -2.5740487) to (2.5740487 2.5740487 2.5740487) with tilt (0 0 0) triclinic box = (-2.5740487 -2.5740487 -2.5740487) to (2.5740487 2.5740487 2.5740487) 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 1.738955e-14 -2.3250497 -4516.3578 -4516.3578 -4516.3578 4.8698123e-11 6.1886156e-11 2.5030483e-11 -53.616919 -4457.2986 -4457.2986 -4457.2986 4.8061311e-11 6.1076887e-11 2.4703166e-11 Loop time of 6.51e-07 on 1 procs for 0 steps with 4 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = (-2.5746939 -2.5740487 -2.5740487) to (2.5746939 2.5740487 2.5740487) with tilt (0 0 0) triclinic box = (-2.5746939 -2.5746939 -2.5740487) to (2.5746939 2.5746939 2.5740487) with tilt (0 0 0) triclinic box = (-2.5746939 -2.5746939 -2.5746939) to (2.5746939 2.5746939 2.5746939) with tilt (0 0 0) triclinic box = (-2.5746939 -2.5746939 -2.5746939) to (2.5746939 2.5746939 2.5746939) with tilt (0 0 0) triclinic box = (-2.5746939 -2.5746939 -2.5746939) to (2.5746939 2.5746939 2.5746939) with tilt (0 0 0) triclinic box = (-2.5746939 -2.5746939 -2.5746939) to (2.5746939 2.5746939 2.5746939) 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 1.5020874e-14 -2.3249723 -5147.4904 -5147.4904 -5147.4904 5.2483297e-11 4.4823549e-11 4.703635e-11 -53.615135 -5080.178 -5080.178 -5080.178 5.1796987e-11 4.4237404e-11 4.6421268e-11 Loop time of 6.31e-07 on 1 procs for 0 steps with 4 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = (-2.575339 -2.5746939 -2.5746939) to (2.575339 2.5746939 2.5746939) with tilt (0 0 0) triclinic box = (-2.575339 -2.575339 -2.5746939) to (2.575339 2.575339 2.5746939) with tilt (0 0 0) triclinic box = (-2.575339 -2.575339 -2.575339) to (2.575339 2.575339 2.575339) with tilt (0 0 0) triclinic box = (-2.575339 -2.575339 -2.575339) to (2.575339 2.575339 2.575339) with tilt (0 0 0) triclinic box = (-2.575339 -2.575339 -2.575339) to (2.575339 2.575339 2.575339) with tilt (0 0 0) triclinic box = (-2.575339 -2.575339 -2.575339) to (2.575339 2.575339 2.575339) 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 1.6754052e-14 -2.3248848 -5774.6383 -5774.6383 -5774.6383 -2.3149191e-12 4.1601021e-12 -3.6861324e-11 -53.613118 -5699.1249 -5699.1249 -5699.1249 -2.2846475e-12 4.1057016e-12 -3.6379299e-11 Loop time of 6.61e-07 on 1 procs for 0 steps with 4 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = (-2.5759841 -2.575339 -2.575339) to (2.5759841 2.575339 2.575339) with tilt (0 0 0) triclinic box = (-2.5759841 -2.5759841 -2.575339) to (2.5759841 2.5759841 2.575339) with tilt (0 0 0) triclinic box = (-2.5759841 -2.5759841 -2.5759841) to (2.5759841 2.5759841 2.5759841) with tilt (0 0 0) triclinic box = (-2.5759841 -2.5759841 -2.5759841) to (2.5759841 2.5759841 2.5759841) with tilt (0 0 0) triclinic box = (-2.5759841 -2.5759841 -2.5759841) to (2.5759841 2.5759841 2.5759841) with tilt (0 0 0) triclinic box = (-2.5759841 -2.5759841 -2.5759841) to (2.5759841 2.5759841 2.5759841) 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 2.0470755e-14 -2.3247873 -6397.8223 -6397.8223 -6397.8223 4.5429508e-11 4.6168076e-11 -1.2846647e-11 -53.610868 -6314.1597 -6314.1597 -6314.1597 4.4835438e-11 4.5564348e-11 -1.2678655e-11 Loop time of 6.51e-07 on 1 procs for 0 steps with 4 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = (-2.5766292 -2.5759841 -2.5759841) to (2.5766292 2.5759841 2.5759841) with tilt (0 0 0) triclinic box = (-2.5766292 -2.5766292 -2.5759841) to (2.5766292 2.5766292 2.5759841) with tilt (0 0 0) triclinic box = (-2.5766292 -2.5766292 -2.5766292) to (2.5766292 2.5766292 2.5766292) with tilt (0 0 0) triclinic box = (-2.5766292 -2.5766292 -2.5766292) to (2.5766292 2.5766292 2.5766292) with tilt (0 0 0) triclinic box = (-2.5766292 -2.5766292 -2.5766292) to (2.5766292 2.5766292 2.5766292) with tilt (0 0 0) triclinic box = (-2.5766292 -2.5766292 -2.5766292) to (2.5766292 2.5766292 2.5766292) 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 2.1616578e-14 -2.3246797 -7017.0627 -7017.0627 -7017.0627 3.3834814e-12 -2.5908565e-12 -3.0190201e-11 -53.608388 -6925.3024 -6925.3024 -6925.3024 3.3392365e-12 -2.5569766e-12 -2.9795412e-11 Loop time of 6.21e-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 | | 6.21e-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 = (-2.5772744 -2.5766292 -2.5766292) to (2.5772744 2.5766292 2.5766292) with tilt (0 0 0) triclinic box = (-2.5772744 -2.5772744 -2.5766292) to (2.5772744 2.5772744 2.5766292) with tilt (0 0 0) triclinic box = (-2.5772744 -2.5772744 -2.5772744) to (2.5772744 2.5772744 2.5772744) with tilt (0 0 0) triclinic box = (-2.5772744 -2.5772744 -2.5772744) to (2.5772744 2.5772744 2.5772744) with tilt (0 0 0) triclinic box = (-2.5772744 -2.5772744 -2.5772744) to (2.5772744 2.5772744 2.5772744) with tilt (0 0 0) triclinic box = (-2.5772744 -2.5772744 -2.5772744) to (2.5772744 2.5772744 2.5772744) 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 2.2454281e-14 -2.3245622 -7632.3799 -7632.3799 -7632.3799 -3.7417091e-11 -4.2845451e-11 -1.2158538e-11 -53.605678 -7532.5733 -7532.5733 -7532.5733 -3.6927798e-11 -4.2285173e-11 -1.1999544e-11 Loop time of 5.71e-07 on 1 procs for 0 steps with 4 atoms 175.1% 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 | | 5.71e-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 = (-2.5779195 -2.5772744 -2.5772744) to (2.5779195 2.5772744 2.5772744) with tilt (0 0 0) triclinic box = (-2.5779195 -2.5779195 -2.5772744) to (2.5779195 2.5779195 2.5772744) with tilt (0 0 0) triclinic box = (-2.5779195 -2.5779195 -2.5779195) to (2.5779195 2.5779195 2.5779195) with tilt (0 0 0) triclinic box = (-2.5779195 -2.5779195 -2.5779195) to (2.5779195 2.5779195 2.5779195) with tilt (0 0 0) triclinic box = (-2.5779195 -2.5779195 -2.5779195) to (2.5779195 2.5779195 2.5779195) with tilt (0 0 0) triclinic box = (-2.5779195 -2.5779195 -2.5779195) to (2.5779195 2.5779195 2.5779195) 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 2.1202541e-14 -2.3244347 -8243.7943 -8243.7943 -8243.7943 1.8574666e-12 4.1978283e-14 2.595908e-11 -53.602739 -8135.9924 -8135.9924 -8135.9924 1.833177e-12 4.1429344e-14 2.561962e-11 Loop time of 7.31e-07 on 1 procs for 0 steps with 4 atoms 136.8% 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 | | 7.31e-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 = (-2.5785646 -2.5779195 -2.5779195) to (2.5785646 2.5779195 2.5779195) with tilt (0 0 0) triclinic box = (-2.5785646 -2.5785646 -2.5779195) to (2.5785646 2.5785646 2.5779195) with tilt (0 0 0) triclinic box = (-2.5785646 -2.5785646 -2.5785646) to (2.5785646 2.5785646 2.5785646) with tilt (0 0 0) triclinic box = (-2.5785646 -2.5785646 -2.5785646) to (2.5785646 2.5785646 2.5785646) with tilt (0 0 0) triclinic box = (-2.5785646 -2.5785646 -2.5785646) to (2.5785646 2.5785646 2.5785646) with tilt (0 0 0) triclinic box = (-2.5785646 -2.5785646 -2.5785646) to (2.5785646 2.5785646 2.5785646) 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 1.8506487e-14 -2.3242975 -8851.3259 -8851.3259 -8851.3259 4.5700375e-11 4.5678722e-11 -1.7004849e-11 -53.599573 -8735.5795 -8735.5795 -8735.5795 4.5102764e-11 4.5081393e-11 -1.6782481e-11 Loop time of 5.71e-07 on 1 procs for 0 steps with 4 atoms 175.1% 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 | | 5.71e-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 = (-2.5792097 -2.5785646 -2.5785646) to (2.5792097 2.5785646 2.5785646) with tilt (0 0 0) triclinic box = (-2.5792097 -2.5792097 -2.5785646) to (2.5792097 2.5792097 2.5785646) with tilt (0 0 0) triclinic box = (-2.5792097 -2.5792097 -2.5792097) to (2.5792097 2.5792097 2.5792097) with tilt (0 0 0) triclinic box = (-2.5792097 -2.5792097 -2.5792097) to (2.5792097 2.5792097 2.5792097) with tilt (0 0 0) triclinic box = (-2.5792097 -2.5792097 -2.5792097) to (2.5792097 2.5792097 2.5792097) with tilt (0 0 0) triclinic box = (-2.5792097 -2.5792097 -2.5792097) to (2.5792097 2.5792097 2.5792097) 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 3.2872605e-14 -2.3241504 -9454.995 -9454.995 -9454.995 4.3258706e-11 4.0851801e-11 3.2059491e-11 -53.596182 -9331.3545 -9331.3545 -9331.3545 4.2693023e-11 4.0317593e-11 3.1640258e-11 Loop time of 6.42e-07 on 1 procs for 0 steps with 4 atoms 155.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-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 = (-2.5798549 -2.5792097 -2.5792097) to (2.5798549 2.5792097 2.5792097) with tilt (0 0 0) triclinic box = (-2.5798549 -2.5798549 -2.5792097) to (2.5798549 2.5798549 2.5792097) with tilt (0 0 0) triclinic box = (-2.5798549 -2.5798549 -2.5798549) to (2.5798549 2.5798549 2.5798549) with tilt (0 0 0) triclinic box = (-2.5798549 -2.5798549 -2.5798549) to (2.5798549 2.5798549 2.5798549) with tilt (0 0 0) triclinic box = (-2.5798549 -2.5798549 -2.5798549) to (2.5798549 2.5798549 2.5798549) with tilt (0 0 0) triclinic box = (-2.5798549 -2.5798549 -2.5798549) to (2.5798549 2.5798549 2.5798549) 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 3.1500506e-14 -2.3239936 -10054.821 -10054.821 -10054.821 8.2063769e-13 -1.1089669e-11 -8.5282796e-12 -53.592565 -9923.3371 -9923.3371 -9923.3371 8.0990643e-13 -1.0944652e-11 -8.4167575e-12 Loop time of 6.52e-07 on 1 procs for 0 steps with 4 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = (-2.5805 -2.5798549 -2.5798549) to (2.5805 2.5798549 2.5798549) with tilt (0 0 0) triclinic box = (-2.5805 -2.5805 -2.5798549) to (2.5805 2.5805 2.5798549) with tilt (0 0 0) triclinic box = (-2.5805 -2.5805 -2.5805) to (2.5805 2.5805 2.5805) with tilt (0 0 0) triclinic box = (-2.5805 -2.5805 -2.5805) to (2.5805 2.5805 2.5805) with tilt (0 0 0) triclinic box = (-2.5805 -2.5805 -2.5805) to (2.5805 2.5805 2.5805) with tilt (0 0 0) triclinic box = (-2.5805 -2.5805 -2.5805) to (2.5805 2.5805 2.5805) 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 3.6146385e-14 -2.3238271 -10650.825 -10650.825 -10650.825 -3.7655241e-11 -2.9492302e-11 -3.7250807e-11 -53.588726 -10511.547 -10511.547 -10511.547 -3.7162834e-11 -2.9106639e-11 -3.6763688e-11 Loop time of 5.91e-07 on 1 procs for 0 steps with 4 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-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 = (-2.5811451 -2.5805 -2.5805) to (2.5811451 2.5805 2.5805) with tilt (0 0 0) triclinic box = (-2.5811451 -2.5811451 -2.5805) to (2.5811451 2.5811451 2.5805) with tilt (0 0 0) triclinic box = (-2.5811451 -2.5811451 -2.5811451) to (2.5811451 2.5811451 2.5811451) with tilt (0 0 0) triclinic box = (-2.5811451 -2.5811451 -2.5811451) to (2.5811451 2.5811451 2.5811451) with tilt (0 0 0) triclinic box = (-2.5811451 -2.5811451 -2.5811451) to (2.5811451 2.5811451 2.5811451) with tilt (0 0 0) triclinic box = (-2.5811451 -2.5811451 -2.5811451) to (2.5811451 2.5811451 2.5811451) 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 4.2077704e-14 -2.3236509 -11243.026 -11243.026 -11243.026 -4.5544758e-11 -3.8068309e-11 -5.1737775e-11 -53.584663 -11096.004 -11096.004 -11096.004 -4.4949181e-11 -3.75705e-11 -5.1061214e-11 Loop time of 6.21e-07 on 1 procs for 0 steps with 4 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = (-2.5817902 -2.5811451 -2.5811451) to (2.5817902 2.5811451 2.5811451) with tilt (0 0 0) triclinic box = (-2.5817902 -2.5817902 -2.5811451) to (2.5817902 2.5817902 2.5811451) with tilt (0 0 0) triclinic box = (-2.5817902 -2.5817902 -2.5817902) to (2.5817902 2.5817902 2.5817902) with tilt (0 0 0) triclinic box = (-2.5817902 -2.5817902 -2.5817902) to (2.5817902 2.5817902 2.5817902) with tilt (0 0 0) triclinic box = (-2.5817902 -2.5817902 -2.5817902) to (2.5817902 2.5817902 2.5817902) with tilt (0 0 0) triclinic box = (-2.5817902 -2.5817902 -2.5817902) to (2.5817902 2.5817902 2.5817902) 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 3.6512278e-14 -2.3234652 -11831.443 -11831.443 -11831.443 7.7021913e-11 7.8796439e-11 -3.1732345e-11 -53.58038 -11676.726 -11676.726 -11676.726 7.6014718e-11 7.7766039e-11 -3.131739e-11 Loop time of 6.11e-07 on 1 procs for 0 steps with 4 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-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 = (-2.5824354 -2.5817902 -2.5817902) to (2.5824354 2.5817902 2.5817902) with tilt (0 0 0) triclinic box = (-2.5824354 -2.5824354 -2.5817902) to (2.5824354 2.5824354 2.5817902) with tilt (0 0 0) triclinic box = (-2.5824354 -2.5824354 -2.5824354) to (2.5824354 2.5824354 2.5824354) with tilt (0 0 0) triclinic box = (-2.5824354 -2.5824354 -2.5824354) to (2.5824354 2.5824354 2.5824354) with tilt (0 0 0) triclinic box = (-2.5824354 -2.5824354 -2.5824354) to (2.5824354 2.5824354 2.5824354) with tilt (0 0 0) triclinic box = (-2.5824354 -2.5824354 -2.5824354) to (2.5824354 2.5824354 2.5824354) 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 4.0113436e-14 -2.3232699 -12416.096 -12416.096 -12416.096 1.5635002e-11 1.5471728e-11 3.0154983e-11 -53.575876 -12253.734 -12253.734 -12253.734 1.5430547e-11 1.5269409e-11 2.9760654e-11 Loop time of 6.42e-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 | | 6.42e-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 = (-2.5830805 -2.5824354 -2.5824354) to (2.5830805 2.5824354 2.5824354) with tilt (0 0 0) triclinic box = (-2.5830805 -2.5830805 -2.5824354) to (2.5830805 2.5830805 2.5824354) with tilt (0 0 0) triclinic box = (-2.5830805 -2.5830805 -2.5830805) to (2.5830805 2.5830805 2.5830805) with tilt (0 0 0) triclinic box = (-2.5830805 -2.5830805 -2.5830805) to (2.5830805 2.5830805 2.5830805) with tilt (0 0 0) triclinic box = (-2.5830805 -2.5830805 -2.5830805) to (2.5830805 2.5830805 2.5830805) with tilt (0 0 0) triclinic box = (-2.5830805 -2.5830805 -2.5830805) to (2.5830805 2.5830805 2.5830805) 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 3.1327188e-14 -2.3230651 -12997.006 -12997.006 -12997.006 2.1309694e-13 4.4092082e-12 -2.0076608e-11 -53.571154 -12827.047 -12827.047 -12827.047 2.1031033e-13 4.3515502e-12 -1.9814072e-11 Loop time of 6.11e-07 on 1 procs for 0 steps with 4 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-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 = (-2.5837256 -2.5830805 -2.5830805) to (2.5837256 2.5830805 2.5830805) with tilt (0 0 0) triclinic box = (-2.5837256 -2.5837256 -2.5830805) to (2.5837256 2.5837256 2.5830805) with tilt (0 0 0) triclinic box = (-2.5837256 -2.5837256 -2.5837256) to (2.5837256 2.5837256 2.5837256) with tilt (0 0 0) triclinic box = (-2.5837256 -2.5837256 -2.5837256) to (2.5837256 2.5837256 2.5837256) with tilt (0 0 0) triclinic box = (-2.5837256 -2.5837256 -2.5837256) to (2.5837256 2.5837256 2.5837256) with tilt (0 0 0) triclinic box = (-2.5837256 -2.5837256 -2.5837256) to (2.5837256 2.5837256 2.5837256) 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 3.3546618e-14 -2.3228509 -13574.19 -13574.19 -13574.19 1.9443756e-12 6.5281628e-12 -2.043192e-11 -53.566214 -13396.684 -13396.684 -13396.684 1.9189495e-12 6.4427958e-12 -2.0164737e-11 Loop time of 6.21e-07 on 1 procs for 0 steps with 4 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = (-2.5843708 -2.5837256 -2.5837256) to (2.5843708 2.5837256 2.5837256) with tilt (0 0 0) triclinic box = (-2.5843708 -2.5843708 -2.5837256) to (2.5843708 2.5843708 2.5837256) with tilt (0 0 0) triclinic box = (-2.5843708 -2.5843708 -2.5843708) to (2.5843708 2.5843708 2.5843708) with tilt (0 0 0) triclinic box = (-2.5843708 -2.5843708 -2.5843708) to (2.5843708 2.5843708 2.5843708) with tilt (0 0 0) triclinic box = (-2.5843708 -2.5843708 -2.5843708) to (2.5843708 2.5843708 2.5843708) with tilt (0 0 0) triclinic box = (-2.5843708 -2.5843708 -2.5843708) to (2.5843708 2.5843708 2.5843708) 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 3.1986758e-14 -2.3226272 -14147.669 -14147.669 -14147.669 2.9680925e-11 3.1813327e-11 1.8838593e-11 -53.561057 -13962.664 -13962.664 -13962.664 2.9292796e-11 3.1397313e-11 1.8592246e-11 Loop time of 5.91e-07 on 1 procs for 0 steps with 4 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-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 = (-2.5850159 -2.5843708 -2.5843708) to (2.5850159 2.5843708 2.5843708) with tilt (0 0 0) triclinic box = (-2.5850159 -2.5850159 -2.5843708) to (2.5850159 2.5850159 2.5843708) with tilt (0 0 0) triclinic box = (-2.5850159 -2.5850159 -2.5850159) to (2.5850159 2.5850159 2.5850159) with tilt (0 0 0) triclinic box = (-2.5850159 -2.5850159 -2.5850159) to (2.5850159 2.5850159 2.5850159) with tilt (0 0 0) triclinic box = (-2.5850159 -2.5850159 -2.5850159) to (2.5850159 2.5850159 2.5850159) with tilt (0 0 0) triclinic box = (-2.5850159 -2.5850159 -2.5850159) to (2.5850159 2.5850159 2.5850159) 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 2.8058222e-14 -2.3223943 -14717.462 -14717.462 -14717.462 4.6776129e-11 4.5542727e-11 -4.7193799e-11 -53.555685 -14525.005 -14525.005 -14525.005 4.616445e-11 4.4947177e-11 -4.6576658e-11 Loop time of 7.72e-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 | | 7.72e-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 = (-2.585661 -2.5850159 -2.5850159) to (2.585661 2.5850159 2.5850159) with tilt (0 0 0) triclinic box = (-2.585661 -2.585661 -2.5850159) to (2.585661 2.585661 2.5850159) with tilt (0 0 0) triclinic box = (-2.585661 -2.585661 -2.585661) to (2.585661 2.585661 2.585661) with tilt (0 0 0) triclinic box = (-2.585661 -2.585661 -2.585661) to (2.585661 2.585661 2.585661) with tilt (0 0 0) triclinic box = (-2.585661 -2.585661 -2.585661) to (2.585661 2.585661 2.585661) with tilt (0 0 0) triclinic box = (-2.585661 -2.585661 -2.585661) to (2.585661 2.585661 2.585661) 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 3.4759843e-14 -2.3221521 -15283.587 -15283.587 -15283.587 4.1035591e-11 3.9909114e-11 -4.4641597e-11 -53.550099 -15083.728 -15083.728 -15083.728 4.049898e-11 3.9387233e-11 -4.4057831e-11 Loop time of 6.31e-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 | | 6.31e-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 = (-2.5863061 -2.585661 -2.585661) to (2.5863061 2.585661 2.585661) with tilt (0 0 0) triclinic box = (-2.5863061 -2.5863061 -2.585661) to (2.5863061 2.5863061 2.585661) with tilt (0 0 0) triclinic box = (-2.5863061 -2.5863061 -2.5863061) to (2.5863061 2.5863061 2.5863061) with tilt (0 0 0) triclinic box = (-2.5863061 -2.5863061 -2.5863061) to (2.5863061 2.5863061 2.5863061) with tilt (0 0 0) triclinic box = (-2.5863061 -2.5863061 -2.5863061) to (2.5863061 2.5863061 2.5863061) with tilt (0 0 0) triclinic box = (-2.5863061 -2.5863061 -2.5863061) to (2.5863061 2.5863061 2.5863061) 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 3.3873996e-14 -2.3219006 -15846.064 -15846.064 -15846.064 2.9126543e-11 2.6248793e-11 -3.0862771e-11 -53.5443 -15638.849 -15638.849 -15638.849 2.8745663e-11 2.5905544e-11 -3.0459187e-11 Loop time of 6.01e-07 on 1 procs for 0 steps with 4 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = (-2.5869512 -2.5863061 -2.5863061) to (2.5869512 2.5863061 2.5863061) with tilt (0 0 0) triclinic box = (-2.5869512 -2.5869512 -2.5863061) to (2.5869512 2.5869512 2.5863061) with tilt (0 0 0) triclinic box = (-2.5869512 -2.5869512 -2.5869512) to (2.5869512 2.5869512 2.5869512) with tilt (0 0 0) triclinic box = (-2.5869512 -2.5869512 -2.5869512) to (2.5869512 2.5869512 2.5869512) with tilt (0 0 0) triclinic box = (-2.5869512 -2.5869512 -2.5869512) to (2.5869512 2.5869512 2.5869512) with tilt (0 0 0) triclinic box = (-2.5869512 -2.5869512 -2.5869512) to (2.5869512 2.5869512 2.5869512) 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 4.0537102e-14 -2.3216399 -16404.912 -16404.912 -16404.912 1.1452848e-11 7.0057143e-12 2.7031717e-11 -53.538289 -16190.389 -16190.389 -16190.389 1.1303082e-11 6.9141025e-12 2.6678231e-11 Loop time of 6.11e-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 | | 6.11e-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 = (-2.5875964 -2.5869512 -2.5869512) to (2.5875964 2.5869512 2.5869512) with tilt (0 0 0) triclinic box = (-2.5875964 -2.5875964 -2.5869512) to (2.5875964 2.5875964 2.5869512) with tilt (0 0 0) triclinic box = (-2.5875964 -2.5875964 -2.5875964) to (2.5875964 2.5875964 2.5875964) with tilt (0 0 0) triclinic box = (-2.5875964 -2.5875964 -2.5875964) to (2.5875964 2.5875964 2.5875964) with tilt (0 0 0) triclinic box = (-2.5875964 -2.5875964 -2.5875964) to (2.5875964 2.5875964 2.5875964) with tilt (0 0 0) triclinic box = (-2.5875964 -2.5875964 -2.5875964) to (2.5875964 2.5875964 2.5875964) 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 4.2693945e-14 -2.3213701 -16960.149 -16960.149 -16960.149 -2.218601e-11 -1.7113885e-11 1.4357905e-11 -53.532067 -16738.365 -16738.365 -16738.365 -2.1895889e-11 -1.6890092e-11 1.417015e-11 Loop time of 6.31e-07 on 1 procs for 0 steps with 4 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = (-2.5882415 -2.5875964 -2.5875964) to (2.5882415 2.5875964 2.5875964) with tilt (0 0 0) triclinic box = (-2.5882415 -2.5882415 -2.5875964) to (2.5882415 2.5882415 2.5875964) with tilt (0 0 0) triclinic box = (-2.5882415 -2.5882415 -2.5882415) to (2.5882415 2.5882415 2.5882415) with tilt (0 0 0) triclinic box = (-2.5882415 -2.5882415 -2.5882415) to (2.5882415 2.5882415 2.5882415) with tilt (0 0 0) triclinic box = (-2.5882415 -2.5882415 -2.5882415) to (2.5882415 2.5882415 2.5882415) with tilt (0 0 0) triclinic box = (-2.5882415 -2.5882415 -2.5882415) to (2.5882415 2.5882415 2.5882415) 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 4.5370742e-14 -2.3210912 -17511.794 -17511.794 -17511.794 -3.149995e-11 -3.680899e-11 -3.5430006e-11 -53.525636 -17282.797 -17282.797 -17282.797 -3.1088033e-11 -3.6327649e-11 -3.4966697e-11 Loop time of 6.62e-07 on 1 procs for 0 steps with 4 atoms 151.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = (-2.5888866 -2.5882415 -2.5882415) to (2.5888866 2.5882415 2.5882415) with tilt (0 0 0) triclinic box = (-2.5888866 -2.5888866 -2.5882415) to (2.5888866 2.5888866 2.5882415) with tilt (0 0 0) triclinic box = (-2.5888866 -2.5888866 -2.5888866) to (2.5888866 2.5888866 2.5888866) with tilt (0 0 0) triclinic box = (-2.5888866 -2.5888866 -2.5888866) to (2.5888866 2.5888866 2.5888866) with tilt (0 0 0) triclinic box = (-2.5888866 -2.5888866 -2.5888866) to (2.5888866 2.5888866 2.5888866) with tilt (0 0 0) triclinic box = (-2.5888866 -2.5888866 -2.5888866) to (2.5888866 2.5888866 2.5888866) 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 3.9189075e-14 -2.3208033 -18059.866 -18059.866 -18059.866 3.202808e-11 3.0763342e-11 -8.5365771e-12 -53.518996 -17823.702 -17823.702 -17823.702 3.1609257e-11 3.0361058e-11 -8.4249465e-12 Loop time of 7.01e-07 on 1 procs for 0 steps with 4 atoms 285.3% 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 | | 7.01e-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 = (-2.5895317 -2.5888866 -2.5888866) to (2.5895317 2.5888866 2.5888866) with tilt (0 0 0) triclinic box = (-2.5895317 -2.5895317 -2.5888866) to (2.5895317 2.5895317 2.5888866) with tilt (0 0 0) triclinic box = (-2.5895317 -2.5895317 -2.5895317) to (2.5895317 2.5895317 2.5895317) with tilt (0 0 0) triclinic box = (-2.5895317 -2.5895317 -2.5895317) to (2.5895317 2.5895317 2.5895317) with tilt (0 0 0) triclinic box = (-2.5895317 -2.5895317 -2.5895317) to (2.5895317 2.5895317 2.5895317) with tilt (0 0 0) triclinic box = (-2.5895317 -2.5895317 -2.5895317) to (2.5895317 2.5895317 2.5895317) 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 3.9689771e-14 -2.3205064 -18604.383 -18604.383 -18604.383 -2.2266313e-12 -4.3532127e-12 7.8152999e-12 -53.512149 -18361.099 -18361.099 -18361.099 -2.1975142e-12 -4.2962869e-12 7.7131013e-12 Loop time of 6.51e-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 | | 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 = (-2.5901769 -2.5895317 -2.5895317) to (2.5901769 2.5895317 2.5895317) with tilt (0 0 0) triclinic box = (-2.5901769 -2.5901769 -2.5895317) to (2.5901769 2.5901769 2.5895317) with tilt (0 0 0) triclinic box = (-2.5901769 -2.5901769 -2.5901769) to (2.5901769 2.5901769 2.5901769) with tilt (0 0 0) triclinic box = (-2.5901769 -2.5901769 -2.5901769) to (2.5901769 2.5901769 2.5901769) with tilt (0 0 0) triclinic box = (-2.5901769 -2.5901769 -2.5901769) to (2.5901769 2.5901769 2.5901769) with tilt (0 0 0) triclinic box = (-2.5901769 -2.5901769 -2.5901769) to (2.5901769 2.5901769 2.5901769) 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 3.1830291e-14 -2.3202005 -19145.364 -19145.364 -19145.364 2.2236515e-12 -2.2620475e-13 -7.8857532e-12 -53.505096 -18895.006 -18895.006 -18895.006 2.1945734e-12 -2.2324673e-13 -7.7826333e-12 Loop time of 6.11e-07 on 1 procs for 0 steps with 4 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-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 = (-2.590822 -2.5901769 -2.5901769) to (2.590822 2.5901769 2.5901769) with tilt (0 0 0) triclinic box = (-2.590822 -2.590822 -2.5901769) to (2.590822 2.590822 2.5901769) with tilt (0 0 0) triclinic box = (-2.590822 -2.590822 -2.590822) to (2.590822 2.590822 2.590822) with tilt (0 0 0) triclinic box = (-2.590822 -2.590822 -2.590822) to (2.590822 2.590822 2.590822) with tilt (0 0 0) triclinic box = (-2.590822 -2.590822 -2.590822) to (2.590822 2.590822 2.590822) with tilt (0 0 0) triclinic box = (-2.590822 -2.590822 -2.590822) to (2.590822 2.590822 2.590822) 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 2.8693721e-14 -2.3198858 -19682.828 -19682.828 -19682.828 8.9451763e-13 -1.6336051e-13 -1.5482512e-11 -53.497837 -19425.441 -19425.441 -19425.441 8.8282026e-13 -1.6122429e-13 -1.5280051e-11 Loop time of 6.81e-07 on 1 procs for 0 steps with 4 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = (-2.5914671 -2.590822 -2.590822) to (2.5914671 2.590822 2.590822) with tilt (0 0 0) triclinic box = (-2.5914671 -2.5914671 -2.590822) to (2.5914671 2.5914671 2.590822) with tilt (0 0 0) triclinic box = (-2.5914671 -2.5914671 -2.5914671) to (2.5914671 2.5914671 2.5914671) with tilt (0 0 0) triclinic box = (-2.5914671 -2.5914671 -2.5914671) to (2.5914671 2.5914671 2.5914671) with tilt (0 0 0) triclinic box = (-2.5914671 -2.5914671 -2.5914671) to (2.5914671 2.5914671 2.5914671) with tilt (0 0 0) triclinic box = (-2.5914671 -2.5914671 -2.5914671) to (2.5914671 2.5914671 2.5914671) 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 3.2545227e-14 -2.3195622 -20216.791 -20216.791 -20216.791 -3.8449887e-11 -2.710429e-11 -3.206379e-12 -53.490375 -19952.422 -19952.422 -19952.422 -3.7947088e-11 -2.6749855e-11 -3.1644501e-12 Loop time of 6.42e-07 on 1 procs for 0 steps with 4 atoms 155.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-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 = (-2.5921122 -2.5914671 -2.5914671) to (2.5921122 2.5914671 2.5914671) with tilt (0 0 0) triclinic box = (-2.5921122 -2.5921122 -2.5914671) to (2.5921122 2.5921122 2.5914671) with tilt (0 0 0) triclinic box = (-2.5921122 -2.5921122 -2.5921122) to (2.5921122 2.5921122 2.5921122) with tilt (0 0 0) triclinic box = (-2.5921122 -2.5921122 -2.5921122) to (2.5921122 2.5921122 2.5921122) with tilt (0 0 0) triclinic box = (-2.5921122 -2.5921122 -2.5921122) to (2.5921122 2.5921122 2.5921122) with tilt (0 0 0) triclinic box = (-2.5921122 -2.5921122 -2.5921122) to (2.5921122 2.5921122 2.5921122) 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 2.9541052e-14 -2.3192298 -20747.274 -20747.274 -20747.274 1.5426383e-11 1.2880103e-11 -2.3971072e-11 -53.48271 -20475.967 -20475.967 -20475.967 1.5224656e-11 1.2711674e-11 -2.3657608e-11 Loop time of 6.11e-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 | | 6.11e-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 = (-2.5927574 -2.5921122 -2.5921122) to (2.5927574 2.5921122 2.5921122) with tilt (0 0 0) triclinic box = (-2.5927574 -2.5927574 -2.5921122) to (2.5927574 2.5927574 2.5921122) with tilt (0 0 0) triclinic box = (-2.5927574 -2.5927574 -2.5927574) to (2.5927574 2.5927574 2.5927574) with tilt (0 0 0) triclinic box = (-2.5927574 -2.5927574 -2.5927574) to (2.5927574 2.5927574 2.5927574) with tilt (0 0 0) triclinic box = (-2.5927574 -2.5927574 -2.5927574) to (2.5927574 2.5927574 2.5927574) with tilt (0 0 0) triclinic box = (-2.5927574 -2.5927574 -2.5927574) to (2.5927574 2.5927574 2.5927574) 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 2.8366343e-14 -2.3188886 -21274.292 -21274.292 -21274.292 -6.9844512e-13 -3.1075891e-14 -4.2056368e-11 -53.474842 -20996.094 -20996.094 -20996.094 -6.8931174e-13 -3.066952e-14 -4.1506408e-11 Loop time of 6.42e-07 on 1 procs for 0 steps with 4 atoms 155.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-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 = (-2.5934025 -2.5927574 -2.5927574) to (2.5934025 2.5927574 2.5927574) with tilt (0 0 0) triclinic box = (-2.5934025 -2.5934025 -2.5927574) to (2.5934025 2.5934025 2.5927574) with tilt (0 0 0) triclinic box = (-2.5934025 -2.5934025 -2.5934025) to (2.5934025 2.5934025 2.5934025) with tilt (0 0 0) triclinic box = (-2.5934025 -2.5934025 -2.5934025) to (2.5934025 2.5934025 2.5934025) with tilt (0 0 0) triclinic box = (-2.5934025 -2.5934025 -2.5934025) to (2.5934025 2.5934025 2.5934025) with tilt (0 0 0) triclinic box = (-2.5934025 -2.5934025 -2.5934025) to (2.5934025 2.5934025 2.5934025) 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 3.0195808e-14 -2.3185388 -21797.866 -21797.866 -21797.866 -3.70972e-11 -3.9763204e-11 3.2828137e-11 -53.466774 -21512.821 -21512.821 -21512.821 -3.6612089e-11 -3.9243231e-11 3.2398852e-11 Loop time of 6.11e-07 on 1 procs for 0 steps with 4 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-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 =============== Isotropic scan result ========================= Minumum pressure 14.695491233122835339 found at scale 0.99575000000000002398 at step number -17 Changing box ... triclinic box = (-2.5695329 -2.5934025 -2.5934025) to (2.5695329 2.5934025 2.5934025) with tilt (0 0 0) triclinic box = (-2.5695329 -2.5695329 -2.5934025) to (2.5695329 2.5695329 2.5934025) with tilt (0 0 0) triclinic box = (-2.5695329 -2.5695329 -2.5695329) to (2.5695329 2.5695329 2.5695329) with tilt (0 0 0) triclinic box = (-2.5695329 -2.5695329 -2.5695329) to (2.5695329 2.5695329 2.5695329) with tilt (0 0 0) triclinic box = (-2.5695329 -2.5695329 -2.5695329) to (2.5695329 2.5695329 2.5695329) with tilt (0 0 0) triclinic box = (-2.5695329 -2.5695329 -2.5695329) to (2.5695329 2.5695329 2.5695329) 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 -2.3253034 14.890206 14.890206 14.890206 5.2544579e-11 5.3895999e-11 2.8629482e-11 -53.622771 14.695491 14.695491 14.695491 5.1857468e-11 5.3191215e-11 2.8255102e-11 2 0 -2.3253034 -4.4648672e-06 -4.464857e-06 -4.4648534e-06 2.3599537e-12 4.1437303e-12 -3.1967862e-11 -53.622772 -4.4064814e-06 -4.4064712e-06 -4.4064677e-06 2.3290932e-12 4.0895438e-12 -3.1549827e-11 Loop time of 0.000196609 on 1 procs for 2 steps with 4 atoms 22.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -53.6227714426841 -53.6227715043161 -53.6227715043163 Force two-norm initial, final = 0.050381738 1.5107239e-08 Force max component initial, final = 0.02908791 8.7221843e-09 Final line search alpha, max atom move = 1 8.7221843e-09 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2819e-05 | 6.2819e-05 | 6.2819e-05 | 0.0 | 31.95 Bond | 9.91e-07 | 9.91e-07 | 9.91e-07 | 0.0 | 0.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.9045e-05 | 2.9045e-05 | 2.9045e-05 | 0.0 | 14.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.21e-07 | 7.21e-07 | 7.21e-07 | 0.0 | 0.37 Other | | 0.000103 | | | 52.41 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 : 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) = 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 2 3.9516453e-14 -2.3253034 -4.4647746e-06 -4.4647917e-06 -4.4647809e-06 6.3773974e-11 5.6215621e-11 -2.9410433e-11 -53.622772 -4.40639e-06 -4.4064068e-06 -4.4063961e-06 6.2940019e-11 5.5480504e-11 -2.9025841e-11 3 4.1750326e-14 -2.3253034 -4.4648677e-06 -4.4648573e-06 -4.4648515e-06 2.214322e-12 2.1794831e-12 -2.926125e-11 -53.622772 -4.4064818e-06 -4.4064715e-06 -4.4064658e-06 2.1853659e-12 2.1509826e-12 -2.8878608e-11 Loop time of 7.6323e-05 on 1 procs for 1 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -53.6227715043163 -53.6227715043163 -53.6227715043163 Force two-norm initial, final = 1.8347296e-12 1.9368903e-12 Force max component initial, final = 9.1127106e-13 9.6278541e-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 | 2.9666e-05 | 2.9666e-05 | 2.9666e-05 | 0.0 | 38.87 Bond | 8.81e-07 | 8.81e-07 | 8.81e-07 | 0.0 | 1.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5781e-05 | 1.5781e-05 | 1.5781e-05 | 0.0 | 20.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.999e-05 | | | 39.30 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 = (5.13909478724951, 0.0, 0.0) Angstrom Relaxed b = (1.68573975180738e-16, 5.13909478724951, 0.0) Angstrom Relaxed c = (1.43554507442229e-16, 1.36714962616754e-16, 5.13909478724951) Angstrom Energy per atom = -2.32530343495094 eV/atom ====================================== 5.13909478724951 5.13909478724951 5.13909478724951 1.68573975180738e-16 1.43554507442229e-16 1.36714962616754e-16 -2.32530343495094 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