model name: Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 AFLOW prototype label: path to atom type mapping file:LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # ============================================================== Input datafile = input0.dat ============================================================== Reading data file ... orthogonal box = (-1.9195 -1.9195 -1.9195) to (1.9195 1.9195 1.9195) 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 = 0.015 seconds Changing box ... triclinic box = (-1.9195 -1.9195 -1.9195) to (1.9195 1.9195 1.9195) with tilt (0 0 0) 0 atoms in group sm_charged Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 0 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (-1.9099025 -1.9195 -1.9195) to (1.9099025 1.9195 1.9195) with tilt (0 0 0) triclinic box = (-1.9099025 -1.9099025 -1.9195) to (1.9099025 1.9099025 1.9195) with tilt (0 0 0) triclinic box = (-1.9099025 -1.9099025 -1.9099025) to (1.9099025 1.9099025 1.9099025) with tilt (0 0 0) triclinic box = (-1.9099025 -1.9099025 -1.9099025) to (1.9099025 1.9099025 1.9099025) with tilt (0 0 0) triclinic box = (-1.9099025 -1.9099025 -1.9099025) to (1.9099025 1.9099025 1.9099025) with tilt (0 0 0) triclinic box = (-1.9099025 -1.9099025 -1.9099025) to (1.9099025 1.9099025 1.9099025) with tilt (0 0 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_232384752957_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7948019e-14 -3.403046 21067.539 21067.539 21067.539 1.6524953e-10 4.0227099e-11 2.4603999e-10 -78.476105 20792.044 20792.044 20792.044 1.630886e-10 3.970106e-11 2.4282259e-10 Loop time of 2.334e-06 on 1 procs for 0 steps with 4 atoms 42.8% 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 | | 2.334e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9103824 -1.9099025 -1.9099025) to (1.9103824 1.9099025 1.9099025) with tilt (0 0 0) triclinic box = (-1.9103824 -1.9103824 -1.9099025) to (1.9103824 1.9103824 1.9099025) with tilt (0 0 0) triclinic box = (-1.9103824 -1.9103824 -1.9103824) to (1.9103824 1.9103824 1.9103824) with tilt (0 0 0) triclinic box = (-1.9103824 -1.9103824 -1.9103824) to (1.9103824 1.9103824 1.9103824) with tilt (0 0 0) triclinic box = (-1.9103824 -1.9103824 -1.9103824) to (1.9103824 1.9103824 1.9103824) with tilt (0 0 0) triclinic box = (-1.9103824 -1.9103824 -1.9103824) to (1.9103824 1.9103824 1.9103824) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4105087e-14 -3.403176 18604.412 18604.412 18604.412 3.646688e-10 3.4047618e-10 -8.7828992e-11 -78.479104 18361.127 18361.127 18361.127 3.5990012e-10 3.3602386e-10 -8.6680475e-11 Loop time of 7.12e-07 on 1 procs for 0 steps with 4 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9108623 -1.9103824 -1.9103824) to (1.9108623 1.9103824 1.9103824) with tilt (0 0 0) triclinic box = (-1.9108623 -1.9108623 -1.9103824) to (1.9108623 1.9108623 1.9103824) with tilt (0 0 0) triclinic box = (-1.9108623 -1.9108623 -1.9108623) to (1.9108623 1.9108623 1.9108623) with tilt (0 0 0) triclinic box = (-1.9108623 -1.9108623 -1.9108623) to (1.9108623 1.9108623 1.9108623) with tilt (0 0 0) triclinic box = (-1.9108623 -1.9108623 -1.9108623) to (1.9108623 1.9108623 1.9108623) with tilt (0 0 0) triclinic box = (-1.9108623 -1.9108623 -1.9108623) to (1.9108623 1.9108623 1.9108623) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 5.1533152e-14 -3.40329 16156.547 16156.547 16156.547 -2.1382503e-10 -3.0577617e-10 1.2414968e-10 -78.481733 15945.272 15945.272 15945.272 -2.1102889e-10 -3.0177762e-10 1.225262e-10 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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9113421 -1.9108623 -1.9108623) to (1.9113421 1.9108623 1.9108623) with tilt (0 0 0) triclinic box = (-1.9113421 -1.9113421 -1.9108623) to (1.9113421 1.9113421 1.9108623) with tilt (0 0 0) triclinic box = (-1.9113421 -1.9113421 -1.9113421) to (1.9113421 1.9113421 1.9113421) with tilt (0 0 0) triclinic box = (-1.9113421 -1.9113421 -1.9113421) to (1.9113421 1.9113421 1.9113421) with tilt (0 0 0) triclinic box = (-1.9113421 -1.9113421 -1.9113421) to (1.9113421 1.9113421 1.9113421) with tilt (0 0 0) triclinic box = (-1.9113421 -1.9113421 -1.9113421) to (1.9113421 1.9113421 1.9113421) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.2509944e-14 -3.4033881 13723.864 13723.864 13723.864 2.2089782e-10 1.3437371e-10 5.3231665e-11 -78.483994 13544.401 13544.401 13544.401 2.180092e-10 1.3261654e-10 5.2535569e-11 Loop time of 5.61e-07 on 1 procs for 0 steps with 4 atoms 178.3% 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 | | 5.61e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.911822 -1.9113421 -1.9113421) to (1.911822 1.9113421 1.9113421) with tilt (0 0 0) triclinic box = (-1.911822 -1.911822 -1.9113421) to (1.911822 1.911822 1.9113421) with tilt (0 0 0) triclinic box = (-1.911822 -1.911822 -1.911822) to (1.911822 1.911822 1.911822) with tilt (0 0 0) triclinic box = (-1.911822 -1.911822 -1.911822) to (1.911822 1.911822 1.911822) with tilt (0 0 0) triclinic box = (-1.911822 -1.911822 -1.911822) to (1.911822 1.911822 1.911822) with tilt (0 0 0) triclinic box = (-1.911822 -1.911822 -1.911822) to (1.911822 1.911822 1.911822) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 7.5797641e-14 -3.4034703 11306.287 11306.287 11306.287 -1.7652647e-10 -1.3402461e-10 9.5107566e-11 -78.485889 11158.438 11158.438 11158.438 -1.7421808e-10 -1.3227201e-10 9.3863869e-11 Loop time of 6.52e-07 on 1 procs for 0 steps with 4 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9123019 -1.911822 -1.911822) to (1.9123019 1.911822 1.911822) with tilt (0 0 0) triclinic box = (-1.9123019 -1.9123019 -1.911822) to (1.9123019 1.9123019 1.911822) with tilt (0 0 0) triclinic box = (-1.9123019 -1.9123019 -1.9123019) to (1.9123019 1.9123019 1.9123019) with tilt (0 0 0) triclinic box = (-1.9123019 -1.9123019 -1.9123019) to (1.9123019 1.9123019 1.9123019) with tilt (0 0 0) triclinic box = (-1.9123019 -1.9123019 -1.9123019) to (1.9123019 1.9123019 1.9123019) with tilt (0 0 0) triclinic box = (-1.9123019 -1.9123019 -1.9123019) to (1.9123019 1.9123019 1.9123019) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.7902053e-14 -3.4035366 8903.7365 8903.7365 8903.7365 2.0952716e-10 1.9482657e-10 1.401993e-10 -78.48742 8787.3047 8787.3047 8787.3047 2.0678723e-10 1.9227887e-10 1.3836595e-10 Loop time of 5.81e-07 on 1 procs for 0 steps with 4 atoms 172.1% 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 | | 5.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9127818 -1.9123019 -1.9123019) to (1.9127818 1.9123019 1.9123019) with tilt (0 0 0) triclinic box = (-1.9127818 -1.9127818 -1.9123019) to (1.9127818 1.9127818 1.9123019) with tilt (0 0 0) triclinic box = (-1.9127818 -1.9127818 -1.9127818) to (1.9127818 1.9127818 1.9127818) with tilt (0 0 0) triclinic box = (-1.9127818 -1.9127818 -1.9127818) to (1.9127818 1.9127818 1.9127818) with tilt (0 0 0) triclinic box = (-1.9127818 -1.9127818 -1.9127818) to (1.9127818 1.9127818 1.9127818) with tilt (0 0 0) triclinic box = (-1.9127818 -1.9127818 -1.9127818) to (1.9127818 1.9127818 1.9127818) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.7420615e-14 -3.4035873 6516.1361 6516.1361 6516.1361 1.4102862e-10 1.8792586e-10 3.8176089e-11 -78.488589 6430.9263 6430.9263 6430.9263 1.3918442e-10 1.854684e-10 3.7676871e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9132616 -1.9127818 -1.9127818) to (1.9132616 1.9127818 1.9127818) with tilt (0 0 0) triclinic box = (-1.9132616 -1.9132616 -1.9127818) to (1.9132616 1.9132616 1.9127818) with tilt (0 0 0) triclinic box = (-1.9132616 -1.9132616 -1.9132616) to (1.9132616 1.9132616 1.9132616) with tilt (0 0 0) triclinic box = (-1.9132616 -1.9132616 -1.9132616) to (1.9132616 1.9132616 1.9132616) with tilt (0 0 0) triclinic box = (-1.9132616 -1.9132616 -1.9132616) to (1.9132616 1.9132616 1.9132616) with tilt (0 0 0) triclinic box = (-1.9132616 -1.9132616 -1.9132616) to (1.9132616 1.9132616 1.9132616) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.5051938e-14 -3.4036224 4143.4085 4143.4085 4143.4085 8.7061469e-11 8.7463184e-11 7.5821503e-11 -78.489397 4089.2262 4089.2262 4089.2262 8.5922989e-11 8.6319451e-11 7.4830005e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9137415 -1.9132616 -1.9132616) to (1.9137415 1.9132616 1.9132616) with tilt (0 0 0) triclinic box = (-1.9137415 -1.9137415 -1.9132616) to (1.9137415 1.9137415 1.9132616) with tilt (0 0 0) triclinic box = (-1.9137415 -1.9137415 -1.9137415) to (1.9137415 1.9137415 1.9137415) with tilt (0 0 0) triclinic box = (-1.9137415 -1.9137415 -1.9137415) to (1.9137415 1.9137415 1.9137415) with tilt (0 0 0) triclinic box = (-1.9137415 -1.9137415 -1.9137415) to (1.9137415 1.9137415 1.9137415) with tilt (0 0 0) triclinic box = (-1.9137415 -1.9137415 -1.9137415) to (1.9137415 1.9137415 1.9137415) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.4257565e-14 -3.4036419 1785.4772 1785.4772 1785.4772 -3.6609217e-11 5.20064e-12 -8.7612353e-12 -78.489846 1762.1289 1762.1289 1762.1289 -3.6130488e-11 5.1326326e-12 -8.6466669e-12 Loop time of 6.01e-07 on 1 procs for 0 steps with 4 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9142214 -1.9137415 -1.9137415) to (1.9142214 1.9137415 1.9137415) with tilt (0 0 0) triclinic box = (-1.9142214 -1.9142214 -1.9137415) to (1.9142214 1.9142214 1.9137415) with tilt (0 0 0) triclinic box = (-1.9142214 -1.9142214 -1.9142214) to (1.9142214 1.9142214 1.9142214) with tilt (0 0 0) triclinic box = (-1.9142214 -1.9142214 -1.9142214) to (1.9142214 1.9142214 1.9142214) with tilt (0 0 0) triclinic box = (-1.9142214 -1.9142214 -1.9142214) to (1.9142214 1.9142214 1.9142214) with tilt (0 0 0) triclinic box = (-1.9142214 -1.9142214 -1.9142214) to (1.9142214 1.9142214 1.9142214) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.4705303e-14 -3.4036459 -557.73409 -557.73409 -557.73409 -3.3856066e-11 -4.4937376e-11 5.7480836e-11 -78.489939 -550.44075 -550.44075 -550.44075 -3.3413339e-11 -4.4349742e-11 5.6729174e-11 Loop time of 5.62e-07 on 1 procs for 0 steps with 4 atoms 177.9% 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 | | 5.62e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9147013 -1.9142214 -1.9142214) to (1.9147013 1.9142214 1.9142214) with tilt (0 0 0) triclinic box = (-1.9147013 -1.9147013 -1.9142214) to (1.9147013 1.9147013 1.9142214) with tilt (0 0 0) triclinic box = (-1.9147013 -1.9147013 -1.9147013) to (1.9147013 1.9147013 1.9147013) with tilt (0 0 0) triclinic box = (-1.9147013 -1.9147013 -1.9147013) to (1.9147013 1.9147013 1.9147013) with tilt (0 0 0) triclinic box = (-1.9147013 -1.9147013 -1.9147013) to (1.9147013 1.9147013 1.9147013) with tilt (0 0 0) triclinic box = (-1.9147013 -1.9147013 -1.9147013) to (1.9147013 1.9147013 1.9147013) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.4512728e-14 -3.4036345 -2886.3011 -2886.3011 -2886.3011 -1.061626e-10 -4.2564197e-11 -1.1515856e-10 -78.489678 -2848.5577 -2848.5577 -2848.5577 -1.0477434e-10 -4.2007596e-11 -1.1365266e-10 Loop time of 5.41e-07 on 1 procs for 0 steps with 4 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9151811 -1.9147013 -1.9147013) to (1.9151811 1.9147013 1.9147013) with tilt (0 0 0) triclinic box = (-1.9151811 -1.9151811 -1.9147013) to (1.9151811 1.9151811 1.9147013) with tilt (0 0 0) triclinic box = (-1.9151811 -1.9151811 -1.9151811) to (1.9151811 1.9151811 1.9151811) with tilt (0 0 0) triclinic box = (-1.9151811 -1.9151811 -1.9151811) to (1.9151811 1.9151811 1.9151811) with tilt (0 0 0) triclinic box = (-1.9151811 -1.9151811 -1.9151811) to (1.9151811 1.9151811 1.9151811) with tilt (0 0 0) triclinic box = (-1.9151811 -1.9151811 -1.9151811) to (1.9151811 1.9151811 1.9151811) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.3116557e-14 -3.4036079 -5200.2993 -5200.2993 -5200.2993 4.6291738e-11 5.8646925e-11 -6.7692954e-11 -78.489063 -5132.2964 -5132.2964 -5132.2964 4.5686393e-11 5.7880014e-11 -6.6807752e-11 Loop time of 5.92e-07 on 1 procs for 0 steps with 4 atoms 168.9% 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 | | 5.92e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.915661 -1.9151811 -1.9151811) to (1.915661 1.9151811 1.9151811) with tilt (0 0 0) triclinic box = (-1.915661 -1.915661 -1.9151811) to (1.915661 1.915661 1.9151811) with tilt (0 0 0) triclinic box = (-1.915661 -1.915661 -1.915661) to (1.915661 1.915661 1.915661) with tilt (0 0 0) triclinic box = (-1.915661 -1.915661 -1.915661) to (1.915661 1.915661 1.915661) with tilt (0 0 0) triclinic box = (-1.915661 -1.915661 -1.915661) to (1.915661 1.915661 1.915661) with tilt (0 0 0) triclinic box = (-1.915661 -1.915661 -1.915661) to (1.915661 1.915661 1.915661) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.6236277e-14 -3.403566 -7499.8037 -7499.8037 -7499.8037 1.3082083e-10 6.696276e-11 7.6968493e-11 -78.488097 -7401.7308 -7401.7308 -7401.7308 1.2911012e-10 6.6087106e-11 7.5961996e-11 Loop time of 6.01e-07 on 1 procs for 0 steps with 4 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9161409 -1.915661 -1.915661) to (1.9161409 1.915661 1.915661) with tilt (0 0 0) triclinic box = (-1.9161409 -1.9161409 -1.915661) to (1.9161409 1.9161409 1.915661) with tilt (0 0 0) triclinic box = (-1.9161409 -1.9161409 -1.9161409) to (1.9161409 1.9161409 1.9161409) with tilt (0 0 0) triclinic box = (-1.9161409 -1.9161409 -1.9161409) to (1.9161409 1.9161409 1.9161409) with tilt (0 0 0) triclinic box = (-1.9161409 -1.9161409 -1.9161409) to (1.9161409 1.9161409 1.9161409) with tilt (0 0 0) triclinic box = (-1.9161409 -1.9161409 -1.9161409) to (1.9161409 1.9161409 1.9161409) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 7.0752168e-14 -3.403509 -9784.8891 -9784.8891 -9784.8891 7.1056615e-11 -1.0640638e-11 1.1216676e-10 -78.486782 -9656.9348 -9656.9348 -9656.9348 7.0127427e-11 -1.0501494e-11 1.1069999e-10 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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9166208 -1.9161409 -1.9161409) to (1.9166208 1.9161409 1.9161409) with tilt (0 0 0) triclinic box = (-1.9166208 -1.9166208 -1.9161409) to (1.9166208 1.9166208 1.9161409) with tilt (0 0 0) triclinic box = (-1.9166208 -1.9166208 -1.9166208) to (1.9166208 1.9166208 1.9166208) with tilt (0 0 0) triclinic box = (-1.9166208 -1.9166208 -1.9166208) to (1.9166208 1.9166208 1.9166208) with tilt (0 0 0) triclinic box = (-1.9166208 -1.9166208 -1.9166208) to (1.9166208 1.9166208 1.9166208) with tilt (0 0 0) triclinic box = (-1.9166208 -1.9166208 -1.9166208) to (1.9166208 1.9166208 1.9166208) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.628442e-14 -3.4034369 -12055.63 -12055.63 -12055.63 -8.3475594e-11 -1.9095756e-10 3.8914336e-11 -78.48512 -11897.982 -11897.982 -11897.982 -8.2384006e-11 -1.8846046e-10 3.8405463e-11 Loop time of 6.31e-07 on 1 procs for 0 steps with 4 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9171006 -1.9166208 -1.9166208) to (1.9171006 1.9166208 1.9166208) with tilt (0 0 0) triclinic box = (-1.9171006 -1.9171006 -1.9166208) to (1.9171006 1.9171006 1.9166208) with tilt (0 0 0) triclinic box = (-1.9171006 -1.9171006 -1.9171006) to (1.9171006 1.9171006 1.9171006) with tilt (0 0 0) triclinic box = (-1.9171006 -1.9171006 -1.9171006) to (1.9171006 1.9171006 1.9171006) with tilt (0 0 0) triclinic box = (-1.9171006 -1.9171006 -1.9171006) to (1.9171006 1.9171006 1.9171006) with tilt (0 0 0) triclinic box = (-1.9171006 -1.9171006 -1.9171006) to (1.9171006 1.9171006 1.9171006) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.8367466e-14 -3.4033498 -14312.1 -14312.1 -14312.1 -2.140312e-10 -2.8197379e-10 8.9590155e-11 -78.483113 -14124.944 -14124.944 -14124.944 -2.1123237e-10 -2.7828649e-10 8.8418609e-11 Loop time of 5.61e-07 on 1 procs for 0 steps with 4 atoms 178.3% 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 | | 5.61e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9175805 -1.9171006 -1.9171006) to (1.9175805 1.9171006 1.9171006) with tilt (0 0 0) triclinic box = (-1.9175805 -1.9175805 -1.9171006) to (1.9175805 1.9175805 1.9171006) with tilt (0 0 0) triclinic box = (-1.9175805 -1.9175805 -1.9175805) to (1.9175805 1.9175805 1.9175805) with tilt (0 0 0) triclinic box = (-1.9175805 -1.9175805 -1.9175805) to (1.9175805 1.9175805 1.9175805) with tilt (0 0 0) triclinic box = (-1.9175805 -1.9175805 -1.9175805) to (1.9175805 1.9175805 1.9175805) with tilt (0 0 0) triclinic box = (-1.9175805 -1.9175805 -1.9175805) to (1.9175805 1.9175805 1.9175805) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1831827e-13 -3.4032479 -16554.373 -16554.373 -16554.373 -6.963184e-11 -1.1455728e-10 3.6074101e-11 -78.480761 -16337.895 -16337.895 -16337.895 -6.8721283e-11 -1.1305924e-10 3.560237e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9180604 -1.9175805 -1.9175805) to (1.9180604 1.9175805 1.9175805) with tilt (0 0 0) triclinic box = (-1.9180604 -1.9180604 -1.9175805) to (1.9180604 1.9180604 1.9175805) with tilt (0 0 0) triclinic box = (-1.9180604 -1.9180604 -1.9180604) to (1.9180604 1.9180604 1.9180604) with tilt (0 0 0) triclinic box = (-1.9180604 -1.9180604 -1.9180604) to (1.9180604 1.9180604 1.9180604) with tilt (0 0 0) triclinic box = (-1.9180604 -1.9180604 -1.9180604) to (1.9180604 1.9180604 1.9180604) with tilt (0 0 0) triclinic box = (-1.9180604 -1.9180604 -1.9180604) to (1.9180604 1.9180604 1.9180604) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.4493218e-13 -3.4031311 -18782.521 -18782.521 -18782.521 -1.8290389e-10 -2.5206769e-10 6.5526861e-11 -78.478068 -18536.907 -18536.907 -18536.907 -1.805121e-10 -2.4877147e-10 6.4669983e-11 Loop time of 6.22e-07 on 1 procs for 0 steps with 4 atoms 321.5% 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 | | 6.22e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9185403 -1.9180604 -1.9180604) to (1.9185403 1.9180604 1.9180604) with tilt (0 0 0) triclinic box = (-1.9185403 -1.9185403 -1.9180604) to (1.9185403 1.9185403 1.9180604) with tilt (0 0 0) triclinic box = (-1.9185403 -1.9185403 -1.9185403) to (1.9185403 1.9185403 1.9185403) with tilt (0 0 0) triclinic box = (-1.9185403 -1.9185403 -1.9185403) to (1.9185403 1.9185403 1.9185403) with tilt (0 0 0) triclinic box = (-1.9185403 -1.9185403 -1.9185403) to (1.9185403 1.9185403 1.9185403) with tilt (0 0 0) triclinic box = (-1.9185403 -1.9185403 -1.9185403) to (1.9185403 1.9185403 1.9185403) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5927904e-13 -3.4029995 -20996.619 -20996.619 -20996.619 -8.4999198e-12 4.7274637e-11 -3.7432288e-11 -78.475034 -20722.052 -20722.052 -20722.052 -8.3887686e-12 4.6656439e-11 -3.6942796e-11 Loop time of 6.01e-07 on 1 procs for 0 steps with 4 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9190201 -1.9185403 -1.9185403) to (1.9190201 1.9185403 1.9185403) with tilt (0 0 0) triclinic box = (-1.9190201 -1.9190201 -1.9185403) to (1.9190201 1.9190201 1.9185403) with tilt (0 0 0) triclinic box = (-1.9190201 -1.9190201 -1.9190201) to (1.9190201 1.9190201 1.9190201) with tilt (0 0 0) triclinic box = (-1.9190201 -1.9190201 -1.9190201) to (1.9190201 1.9190201 1.9190201) with tilt (0 0 0) triclinic box = (-1.9190201 -1.9190201 -1.9190201) to (1.9190201 1.9190201 1.9190201) with tilt (0 0 0) triclinic box = (-1.9190201 -1.9190201 -1.9190201) to (1.9190201 1.9190201 1.9190201) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6626952e-13 -3.4028533 -23196.738 -23196.738 -23196.738 -7.3573061e-12 -6.4522588e-11 6.2930149e-11 -78.471663 -22893.4 -22893.4 -22893.4 -7.2610965e-12 -6.3678844e-11 6.2107228e-11 Loop time of 5.51e-07 on 1 procs for 0 steps with 4 atoms 181.5% 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 | | 5.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9195 -1.9190201 -1.9190201) to (1.9195 1.9190201 1.9190201) with tilt (0 0 0) triclinic box = (-1.9195 -1.9195 -1.9190201) to (1.9195 1.9195 1.9190201) with tilt (0 0 0) triclinic box = (-1.9195 -1.9195 -1.9195) to (1.9195 1.9195 1.9195) with tilt (0 0 0) triclinic box = (-1.9195 -1.9195 -1.9195) to (1.9195 1.9195 1.9195) with tilt (0 0 0) triclinic box = (-1.9195 -1.9195 -1.9195) to (1.9195 1.9195 1.9195) with tilt (0 0 0) triclinic box = (-1.9195 -1.9195 -1.9195) to (1.9195 1.9195 1.9195) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5883611e-13 -3.4026925 -25382.951 -25382.951 -25382.951 9.8937353e-11 3.6737113e-11 3.8390134e-11 -78.467955 -25051.025 -25051.025 -25051.025 9.7643575e-11 3.6256712e-11 3.7888116e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9199799 -1.9195 -1.9195) to (1.9199799 1.9195 1.9195) with tilt (0 0 0) triclinic box = (-1.9199799 -1.9199799 -1.9195) to (1.9199799 1.9199799 1.9195) with tilt (0 0 0) triclinic box = (-1.9199799 -1.9199799 -1.9199799) to (1.9199799 1.9199799 1.9199799) with tilt (0 0 0) triclinic box = (-1.9199799 -1.9199799 -1.9199799) to (1.9199799 1.9199799 1.9199799) with tilt (0 0 0) triclinic box = (-1.9199799 -1.9199799 -1.9199799) to (1.9199799 1.9199799 1.9199799) with tilt (0 0 0) triclinic box = (-1.9199799 -1.9199799 -1.9199799) to (1.9199799 1.9199799 1.9199799) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9546394e-13 -3.4025172 -27555.328 -27555.328 -27555.328 -1.8241972e-12 -3.420423e-11 4.5062141e-11 -78.463912 -27194.995 -27194.995 -27194.995 -1.8003427e-12 -3.375695e-11 4.4472875e-11 Loop time of 6.21e-07 on 1 procs for 0 steps with 4 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9204597 -1.9199799 -1.9199799) to (1.9204597 1.9199799 1.9199799) with tilt (0 0 0) triclinic box = (-1.9204597 -1.9204597 -1.9199799) to (1.9204597 1.9204597 1.9199799) with tilt (0 0 0) triclinic box = (-1.9204597 -1.9204597 -1.9204597) to (1.9204597 1.9204597 1.9204597) with tilt (0 0 0) triclinic box = (-1.9204597 -1.9204597 -1.9204597) to (1.9204597 1.9204597 1.9204597) with tilt (0 0 0) triclinic box = (-1.9204597 -1.9204597 -1.9204597) to (1.9204597 1.9204597 1.9204597) with tilt (0 0 0) triclinic box = (-1.9204597 -1.9204597 -1.9204597) to (1.9204597 1.9204597 1.9204597) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6896557e-13 -3.4023275 -29713.943 -29713.943 -29713.943 -3.7670581e-11 -5.6458812e-11 6.3043971e-12 -78.459536 -29325.382 -29325.382 -29325.382 -3.7177973e-11 -5.5720515e-11 6.2219562e-12 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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9209396 -1.9204597 -1.9204597) to (1.9209396 1.9204597 1.9204597) with tilt (0 0 0) triclinic box = (-1.9209396 -1.9209396 -1.9204597) to (1.9209396 1.9209396 1.9204597) with tilt (0 0 0) triclinic box = (-1.9209396 -1.9209396 -1.9209396) to (1.9209396 1.9209396 1.9209396) with tilt (0 0 0) triclinic box = (-1.9209396 -1.9209396 -1.9209396) to (1.9209396 1.9209396 1.9209396) with tilt (0 0 0) triclinic box = (-1.9209396 -1.9209396 -1.9209396) to (1.9209396 1.9209396 1.9209396) with tilt (0 0 0) triclinic box = (-1.9209396 -1.9209396 -1.9209396) to (1.9209396 1.9209396 1.9209396) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7990385e-13 -3.4021234 -31858.865 -31858.865 -31858.865 1.3285744e-10 8.2094481e-11 5.722416e-11 -78.454829 -31442.255 -31442.255 -31442.255 1.311201e-10 8.1020953e-11 5.6475855e-11 Loop time of 6.01e-07 on 1 procs for 0 steps with 4 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9214195 -1.9209396 -1.9209396) to (1.9214195 1.9209396 1.9209396) with tilt (0 0 0) triclinic box = (-1.9214195 -1.9214195 -1.9209396) to (1.9214195 1.9214195 1.9209396) with tilt (0 0 0) triclinic box = (-1.9214195 -1.9214195 -1.9214195) to (1.9214195 1.9214195 1.9214195) with tilt (0 0 0) triclinic box = (-1.9214195 -1.9214195 -1.9214195) to (1.9214195 1.9214195 1.9214195) with tilt (0 0 0) triclinic box = (-1.9214195 -1.9214195 -1.9214195) to (1.9214195 1.9214195 1.9214195) with tilt (0 0 0) triclinic box = (-1.9214195 -1.9214195 -1.9214195) to (1.9214195 1.9214195 1.9214195) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9192055e-13 -3.401905 -33990.166 -33990.166 -33990.166 2.5055629e-10 2.1065586e-10 2.0715583e-11 -78.449793 -33545.686 -33545.686 -33545.686 2.4727984e-10 2.0790117e-10 2.0444691e-11 Loop time of 6.22e-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 | | 6.22e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9218994 -1.9214195 -1.9214195) to (1.9218994 1.9214195 1.9214195) with tilt (0 0 0) triclinic box = (-1.9218994 -1.9218994 -1.9214195) to (1.9218994 1.9218994 1.9214195) with tilt (0 0 0) triclinic box = (-1.9218994 -1.9218994 -1.9218994) to (1.9218994 1.9218994 1.9218994) with tilt (0 0 0) triclinic box = (-1.9218994 -1.9218994 -1.9218994) to (1.9218994 1.9218994 1.9218994) with tilt (0 0 0) triclinic box = (-1.9218994 -1.9218994 -1.9218994) to (1.9218994 1.9218994 1.9218994) with tilt (0 0 0) triclinic box = (-1.9218994 -1.9218994 -1.9218994) to (1.9218994 1.9218994 1.9218994) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8496858e-13 -3.4016724 -36107.916 -36107.916 -36107.916 2.5353606e-10 3.0345848e-10 -3.858184e-11 -78.444429 -35635.742 -35635.742 -35635.742 2.5022064e-10 2.9949023e-10 -3.8077315e-11 Loop time of 5.61e-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 | | 5.61e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9223793 -1.9218994 -1.9218994) to (1.9223793 1.9218994 1.9218994) with tilt (0 0 0) triclinic box = (-1.9223793 -1.9223793 -1.9218994) to (1.9223793 1.9223793 1.9218994) with tilt (0 0 0) triclinic box = (-1.9223793 -1.9223793 -1.9223793) to (1.9223793 1.9223793 1.9223793) with tilt (0 0 0) triclinic box = (-1.9223793 -1.9223793 -1.9223793) to (1.9223793 1.9223793 1.9223793) with tilt (0 0 0) triclinic box = (-1.9223793 -1.9223793 -1.9223793) to (1.9223793 1.9223793 1.9223793) with tilt (0 0 0) triclinic box = (-1.9223793 -1.9223793 -1.9223793) to (1.9223793 1.9223793 1.9223793) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8907044e-13 -3.4014256 -38212.184 -38212.184 -38212.184 2.0235211e-10 2.0160459e-10 -6.2049474e-12 -78.438739 -37712.493 -37712.493 -37712.493 1.9970601e-10 1.9896826e-10 -6.1238069e-12 Loop time of 6.02e-07 on 1 procs for 0 steps with 4 atoms 166.1% 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 | | 6.02e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9228591 -1.9223793 -1.9223793) to (1.9228591 1.9223793 1.9223793) with tilt (0 0 0) triclinic box = (-1.9228591 -1.9228591 -1.9223793) to (1.9228591 1.9228591 1.9223793) with tilt (0 0 0) triclinic box = (-1.9228591 -1.9228591 -1.9228591) to (1.9228591 1.9228591 1.9228591) with tilt (0 0 0) triclinic box = (-1.9228591 -1.9228591 -1.9228591) to (1.9228591 1.9228591 1.9228591) with tilt (0 0 0) triclinic box = (-1.9228591 -1.9228591 -1.9228591) to (1.9228591 1.9228591 1.9228591) with tilt (0 0 0) triclinic box = (-1.9228591 -1.9228591 -1.9228591) to (1.9228591 1.9228591 1.9228591) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0139526e-13 -3.4011648 -40303.041 -40303.041 -40303.041 -3.9894796e-10 -4.0480604e-10 3.6311822e-11 -78.432725 -39776.009 -39776.009 -39776.009 -3.9373103e-10 -3.995125e-10 3.5836982e-11 Loop time of 5.51e-07 on 1 procs for 0 steps with 4 atoms 181.5% 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 | | 5.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.923339 -1.9228591 -1.9228591) to (1.923339 1.9228591 1.9228591) with tilt (0 0 0) triclinic box = (-1.923339 -1.923339 -1.9228591) to (1.923339 1.923339 1.9228591) with tilt (0 0 0) triclinic box = (-1.923339 -1.923339 -1.923339) to (1.923339 1.923339 1.923339) with tilt (0 0 0) triclinic box = (-1.923339 -1.923339 -1.923339) to (1.923339 1.923339 1.923339) with tilt (0 0 0) triclinic box = (-1.923339 -1.923339 -1.923339) to (1.923339 1.923339 1.923339) with tilt (0 0 0) triclinic box = (-1.923339 -1.923339 -1.923339) to (1.923339 1.923339 1.923339) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8945559e-13 -3.4008901 -42380.555 -42380.555 -42380.555 4.5625787e-11 2.9711021e-11 -7.8083143e-11 -78.426389 -41826.356 -41826.356 -41826.356 4.5029151e-11 2.9322498e-11 -7.706207e-11 Loop time of 5.61e-07 on 1 procs for 0 steps with 4 atoms 178.3% 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 | | 5.61e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9238189 -1.923339 -1.923339) to (1.9238189 1.923339 1.923339) with tilt (0 0 0) triclinic box = (-1.9238189 -1.9238189 -1.923339) to (1.9238189 1.9238189 1.923339) with tilt (0 0 0) triclinic box = (-1.9238189 -1.9238189 -1.9238189) to (1.9238189 1.9238189 1.9238189) with tilt (0 0 0) triclinic box = (-1.9238189 -1.9238189 -1.9238189) to (1.9238189 1.9238189 1.9238189) with tilt (0 0 0) triclinic box = (-1.9238189 -1.9238189 -1.9238189) to (1.9238189 1.9238189 1.9238189) with tilt (0 0 0) triclinic box = (-1.9238189 -1.9238189 -1.9238189) to (1.9238189 1.9238189 1.9238189) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9426997e-13 -3.4006014 -44444.797 -44444.797 -44444.797 2.6598781e-10 1.968e-10 7.4296568e-11 -78.419732 -43863.604 -43863.604 -43863.604 2.6250956e-10 1.942265e-10 7.3325012e-11 Loop time of 6.01e-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 | | 6.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9242987 -1.9238189 -1.9238189) to (1.9242987 1.9238189 1.9238189) with tilt (0 0 0) triclinic box = (-1.9242987 -1.9242987 -1.9238189) to (1.9242987 1.9242987 1.9238189) with tilt (0 0 0) triclinic box = (-1.9242987 -1.9242987 -1.9242987) to (1.9242987 1.9242987 1.9242987) with tilt (0 0 0) triclinic box = (-1.9242987 -1.9242987 -1.9242987) to (1.9242987 1.9242987 1.9242987) with tilt (0 0 0) triclinic box = (-1.9242987 -1.9242987 -1.9242987) to (1.9242987 1.9242987 1.9242987) with tilt (0 0 0) triclinic box = (-1.9242987 -1.9242987 -1.9242987) to (1.9242987 1.9242987 1.9242987) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9569503e-13 -3.4002989 -46495.833 -46495.833 -46495.833 2.1347353e-10 1.823539e-10 6.2324889e-11 -78.412756 -45887.82 -45887.82 -45887.82 2.1068199e-10 1.799693e-10 6.1509883e-11 Loop time of 5.21e-07 on 1 procs for 0 steps with 4 atoms 191.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9247786 -1.9242987 -1.9242987) to (1.9247786 1.9242987 1.9242987) with tilt (0 0 0) triclinic box = (-1.9247786 -1.9247786 -1.9242987) to (1.9247786 1.9247786 1.9242987) with tilt (0 0 0) triclinic box = (-1.9247786 -1.9247786 -1.9247786) to (1.9247786 1.9247786 1.9247786) with tilt (0 0 0) triclinic box = (-1.9247786 -1.9247786 -1.9247786) to (1.9247786 1.9247786 1.9247786) with tilt (0 0 0) triclinic box = (-1.9247786 -1.9247786 -1.9247786) to (1.9247786 1.9247786 1.9247786) with tilt (0 0 0) triclinic box = (-1.9247786 -1.9247786 -1.9247786) to (1.9247786 1.9247786 1.9247786) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9319155e-13 -3.3999826 -48533.734 -48533.734 -48533.734 2.4674427e-10 2.4745467e-10 -1.6043873e-10 -78.405462 -47899.071 -47899.071 -47899.071 2.4351766e-10 2.4421877e-10 -1.5834072e-10 Loop time of 5.51e-07 on 1 procs for 0 steps with 4 atoms 181.5% 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 | | 5.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9252585 -1.9247786 -1.9247786) to (1.9252585 1.9247786 1.9247786) with tilt (0 0 0) triclinic box = (-1.9252585 -1.9252585 -1.9247786) to (1.9252585 1.9252585 1.9247786) with tilt (0 0 0) triclinic box = (-1.9252585 -1.9252585 -1.9252585) to (1.9252585 1.9252585 1.9252585) with tilt (0 0 0) triclinic box = (-1.9252585 -1.9252585 -1.9252585) to (1.9252585 1.9252585 1.9252585) with tilt (0 0 0) triclinic box = (-1.9252585 -1.9252585 -1.9252585) to (1.9252585 1.9252585 1.9252585) with tilt (0 0 0) triclinic box = (-1.9252585 -1.9252585 -1.9252585) to (1.9252585 1.9252585 1.9252585) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6865745e-13 -3.3996526 -50558.566 -50558.566 -50558.566 5.2310498e-11 4.6415183e-11 -1.2598769e-10 -78.397853 -49897.425 -49897.425 -49897.425 5.1626448e-11 4.5808224e-11 -1.2434018e-10 Loop time of 6.51e-07 on 1 procs for 0 steps with 4 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9257384 -1.9252585 -1.9252585) to (1.9257384 1.9252585 1.9252585) with tilt (0 0 0) triclinic box = (-1.9257384 -1.9257384 -1.9252585) to (1.9257384 1.9257384 1.9252585) with tilt (0 0 0) triclinic box = (-1.9257384 -1.9257384 -1.9257384) to (1.9257384 1.9257384 1.9257384) with tilt (0 0 0) triclinic box = (-1.9257384 -1.9257384 -1.9257384) to (1.9257384 1.9257384 1.9257384) with tilt (0 0 0) triclinic box = (-1.9257384 -1.9257384 -1.9257384) to (1.9257384 1.9257384 1.9257384) with tilt (0 0 0) triclinic box = (-1.9257384 -1.9257384 -1.9257384) to (1.9257384 1.9257384 1.9257384) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.4477812e-13 -3.3993091 -52570.397 -52570.397 -52570.397 1.7832209e-10 1.9342855e-10 -8.8529235e-11 -78.38993 -51882.948 -51882.948 -51882.948 1.7599022e-10 1.9089914e-10 -8.7371562e-11 Loop time of 6.01e-07 on 1 procs for 0 steps with 4 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9262183 -1.9257384 -1.9257384) to (1.9262183 1.9257384 1.9257384) with tilt (0 0 0) triclinic box = (-1.9262183 -1.9262183 -1.9257384) to (1.9262183 1.9262183 1.9257384) with tilt (0 0 0) triclinic box = (-1.9262183 -1.9262183 -1.9262183) to (1.9262183 1.9262183 1.9262183) with tilt (0 0 0) triclinic box = (-1.9262183 -1.9262183 -1.9262183) to (1.9262183 1.9262183 1.9262183) with tilt (0 0 0) triclinic box = (-1.9262183 -1.9262183 -1.9262183) to (1.9262183 1.9262183 1.9262183) with tilt (0 0 0) triclinic box = (-1.9262183 -1.9262183 -1.9262183) to (1.9262183 1.9262183 1.9262183) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0888208e-13 -3.398952 -54569.294 -54569.294 -54569.294 3.3638992e-10 2.7227389e-10 -5.5625123e-11 -78.381695 -53855.706 -53855.706 -53855.706 3.3199104e-10 2.6871344e-10 -5.4897728e-11 Loop time of 5.81e-07 on 1 procs for 0 steps with 4 atoms 172.1% 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 | | 5.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9266981 -1.9262183 -1.9262183) to (1.9266981 1.9262183 1.9262183) with tilt (0 0 0) triclinic box = (-1.9266981 -1.9266981 -1.9262183) to (1.9266981 1.9266981 1.9262183) with tilt (0 0 0) triclinic box = (-1.9266981 -1.9266981 -1.9266981) to (1.9266981 1.9266981 1.9266981) with tilt (0 0 0) triclinic box = (-1.9266981 -1.9266981 -1.9266981) to (1.9266981 1.9266981 1.9266981) with tilt (0 0 0) triclinic box = (-1.9266981 -1.9266981 -1.9266981) to (1.9266981 1.9266981 1.9266981) with tilt (0 0 0) triclinic box = (-1.9266981 -1.9266981 -1.9266981) to (1.9266981 1.9266981 1.9266981) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.5902503e-14 -3.3985814 -56555.325 -56555.325 -56555.325 -5.8113879e-11 -4.5979459e-11 5.0064814e-11 -78.373149 -55815.766 -55815.766 -55815.766 -5.7353939e-11 -4.5378198e-11 4.941013e-11 Loop time of 5.51e-07 on 1 procs for 0 steps with 4 atoms 181.5% 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 | | 5.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.927178 -1.9266981 -1.9266981) to (1.927178 1.9266981 1.9266981) with tilt (0 0 0) triclinic box = (-1.927178 -1.927178 -1.9266981) to (1.927178 1.927178 1.9266981) with tilt (0 0 0) triclinic box = (-1.927178 -1.927178 -1.927178) to (1.927178 1.927178 1.927178) with tilt (0 0 0) triclinic box = (-1.927178 -1.927178 -1.927178) to (1.927178 1.927178 1.927178) with tilt (0 0 0) triclinic box = (-1.927178 -1.927178 -1.927178) to (1.927178 1.927178 1.927178) with tilt (0 0 0) triclinic box = (-1.927178 -1.927178 -1.927178) to (1.927178 1.927178 1.927178) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.2397632e-14 -3.3981974 -58528.556 -58528.556 -58528.556 4.819886e-11 3.0217886e-11 -3.2376382e-11 -78.364295 -57763.193 -57763.193 -57763.193 4.7568576e-11 2.9822735e-11 -3.1953004e-11 Loop time of 6.51e-07 on 1 procs for 0 steps with 4 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9276579 -1.927178 -1.927178) to (1.9276579 1.927178 1.927178) with tilt (0 0 0) triclinic box = (-1.9276579 -1.9276579 -1.927178) to (1.9276579 1.9276579 1.927178) with tilt (0 0 0) triclinic box = (-1.9276579 -1.9276579 -1.9276579) to (1.9276579 1.9276579 1.9276579) with tilt (0 0 0) triclinic box = (-1.9276579 -1.9276579 -1.9276579) to (1.9276579 1.9276579 1.9276579) with tilt (0 0 0) triclinic box = (-1.9276579 -1.9276579 -1.9276579) to (1.9276579 1.9276579 1.9276579) with tilt (0 0 0) triclinic box = (-1.9276579 -1.9276579 -1.9276579) to (1.9276579 1.9276579 1.9276579) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.4474213e-14 -3.3978001 -60489.053 -60489.053 -60489.053 7.421006e-11 8.5469814e-11 -1.0125051e-10 -78.355133 -59698.053 -59698.053 -59698.053 7.3239634e-11 8.4352148e-11 -9.9926481e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9281377 -1.9276579 -1.9276579) to (1.9281377 1.9276579 1.9276579) with tilt (0 0 0) triclinic box = (-1.9281377 -1.9281377 -1.9276579) to (1.9281377 1.9281377 1.9276579) with tilt (0 0 0) triclinic box = (-1.9281377 -1.9281377 -1.9281377) to (1.9281377 1.9281377 1.9281377) with tilt (0 0 0) triclinic box = (-1.9281377 -1.9281377 -1.9281377) to (1.9281377 1.9281377 1.9281377) with tilt (0 0 0) triclinic box = (-1.9281377 -1.9281377 -1.9281377) to (1.9281377 1.9281377 1.9281377) with tilt (0 0 0) triclinic box = (-1.9281377 -1.9281377 -1.9281377) to (1.9281377 1.9281377 1.9281377) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.8710869e-14 -3.3973896 -62436.882 -62436.882 -62436.882 2.3607396e-10 2.5950612e-10 -9.0645506e-11 -78.345666 -61620.411 -61620.411 -61620.411 2.3298688e-10 2.5611263e-10 -8.9460159e-11 Loop time of 6.31e-07 on 1 procs for 0 steps with 4 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9286176 -1.9281377 -1.9281377) to (1.9286176 1.9281377 1.9281377) with tilt (0 0 0) triclinic box = (-1.9286176 -1.9286176 -1.9281377) to (1.9286176 1.9286176 1.9281377) with tilt (0 0 0) triclinic box = (-1.9286176 -1.9286176 -1.9286176) to (1.9286176 1.9286176 1.9286176) with tilt (0 0 0) triclinic box = (-1.9286176 -1.9286176 -1.9286176) to (1.9286176 1.9286176 1.9286176) with tilt (0 0 0) triclinic box = (-1.9286176 -1.9286176 -1.9286176) to (1.9286176 1.9286176 1.9286176) with tilt (0 0 0) triclinic box = (-1.9286176 -1.9286176 -1.9286176) to (1.9286176 1.9286176 1.9286176) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0044728e-13 -3.3969659 -64372.109 -64372.109 -64372.109 1.9404359e-10 1.779058e-10 1.2499871e-11 -78.335894 -63530.332 -63530.332 -63530.332 1.9150613e-10 1.7557937e-10 1.2336413e-11 Loop time of 7.21e-07 on 1 procs for 0 steps with 4 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9290975 -1.9286176 -1.9286176) to (1.9290975 1.9286176 1.9286176) with tilt (0 0 0) triclinic box = (-1.9290975 -1.9290975 -1.9286176) to (1.9290975 1.9290975 1.9286176) with tilt (0 0 0) triclinic box = (-1.9290975 -1.9290975 -1.9290975) to (1.9290975 1.9290975 1.9290975) with tilt (0 0 0) triclinic box = (-1.9290975 -1.9290975 -1.9290975) to (1.9290975 1.9290975 1.9290975) with tilt (0 0 0) triclinic box = (-1.9290975 -1.9290975 -1.9290975) to (1.9290975 1.9290975 1.9290975) with tilt (0 0 0) triclinic box = (-1.9290975 -1.9290975 -1.9290975) to (1.9290975 1.9290975 1.9290975) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.4920735e-13 -3.396529 -66294.798 -66294.798 -66294.798 -3.0832885e-12 1.1167412e-11 6.6364413e-11 -78.325821 -65427.879 -65427.879 -65427.879 -3.0429691e-12 1.1021378e-11 6.5496583e-11 Loop time of 6.01e-07 on 1 procs for 0 steps with 4 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 550.44075086799364271 found at scale 0.9972499999999999698 at step number -11 Changing box ... triclinic box = (-1.9142214 -1.9290975 -1.9290975) to (1.9142214 1.9290975 1.9290975) with tilt (0 0 0) triclinic box = (-1.9142214 -1.9142214 -1.9290975) to (1.9142214 1.9142214 1.9290975) with tilt (0 0 0) triclinic box = (-1.9142214 -1.9142214 -1.9142214) to (1.9142214 1.9142214 1.9142214) with tilt (0 0 0) triclinic box = (-1.9142214 -1.9142214 -1.9142214) to (1.9142214 1.9142214 1.9142214) with tilt (0 0 0) triclinic box = (-1.9142214 -1.9142214 -1.9142214) to (1.9142214 1.9142214 1.9142214) with tilt (0 0 0) triclinic box = (-1.9142214 -1.9142214 -1.9142214) to (1.9142214 1.9142214 1.9142214) with tilt (0 0 0) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 0 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 7.152 | 7.152 | 7.152 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -3.4036459 -557.73409 -557.73409 -557.73409 1.6418777e-10 1.6442887e-10 2.2857879e-10 -78.489939 -550.44075 -550.44075 -550.44075 1.6204073e-10 1.6227868e-10 2.2558972e-10 2 0 -3.4036463 -0.00024717624 -0.00024717678 -0.00024717669 1.1795385e-10 5.1969105e-11 -1.0112617e-10 -78.48995 -0.00024394398 -0.00024394451 -0.00024394443 1.164114e-10 5.1289519e-11 -9.9803766e-11 Loop time of 0.000355919 on 1 procs for 2 steps with 4 atoms 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -78.4899394236457 -78.4899495292784 -78.48994952928 Force two-norm initial, final = 0.78021369 3.4573371e-07 Force max component initial, final = 0.45045658 1.9960962e-07 Final line search alpha, max atom move = 0.5256827 1.0493132e-07 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00015165 | 0.00015165 | 0.00015165 | 0.0 | 42.61 Bond | 1.071e-06 | 1.071e-06 | 1.071e-06 | 0.0 | 0.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.1857e-05 | 5.1857e-05 | 5.1857e-05 | 0.0 | 14.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.61e-07 | 7.61e-07 | 7.61e-07 | 0.0 | 0.21 Other | | 0.0001506 | | | 42.31 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 2 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2 1.9011034e-13 -3.4036463 -0.0002471761 -0.0002471767 -0.00024717659 2.3068534e-10 1.5201256e-10 5.0079729e-11 -78.48995 -0.00024394385 -0.00024394443 -0.00024394432 2.2766873e-10 1.5002473e-10 4.942485e-11 3 1.9184352e-13 -3.4036463 -0.00024717624 -0.00024717682 -0.00024717669 1.2310855e-10 4.6056079e-11 -1.1141193e-10 -78.48995 -0.00024394398 -0.00024394456 -0.00024394443 1.2149869e-10 4.5453816e-11 -1.0995503e-10 Loop time of 0.000138751 on 1 procs for 1 steps with 4 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -78.4899495292799 -78.4899495292799 -78.48994952928 Force two-norm initial, final = 9.9938671e-12 1.009634e-11 Force max component initial, final = 4.3840487e-12 4.4240167e-12 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7466e-05 | 7.7466e-05 | 7.7466e-05 | 0.0 | 55.83 Bond | 9.51e-07 | 9.51e-07 | 9.51e-07 | 0.0 | 0.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.0758e-05 | 3.0758e-05 | 3.0758e-05 | 0.0 | 22.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.958e-05 | | | 21.32 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (3.82821376321384, 0.0, 0.0) Angstrom Relaxed b = (7.96298093622319e-17, 3.82821376321384, 0.0) Angstrom Relaxed c = (3.73264140769234e-17, 1.27789258700936e-16, 3.82821376321384) Angstrom Energy per atom = -3.40364632654001 eV/atom ====================================== 3.82821376321384 3.82821376321384 3.82821376321384 7.96298093622319e-17 3.73264140769234e-17 1.27789258700936e-16 -3.40364632654001 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