model name: Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001 AFLOW prototype label: path to atom type mapping file:LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # ============================================================== Input datafile = input0.dat ============================================================== Reading data file ... orthogonal box = (-1.762 -1.762 -1.762) to (1.762 1.762 1.762) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading atoms ... 4 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.003 seconds Changing box ... triclinic box = (-1.762 -1.762 -1.762) to (1.762 1.762 1.762) 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 = (-1.75319 -1.762 -1.762) to (1.75319 1.762 1.762) with tilt (0 0 0) triclinic box = (-1.75319 -1.75319 -1.762) to (1.75319 1.75319 1.762) with tilt (0 0 0) triclinic box = (-1.75319 -1.75319 -1.75319) to (1.75319 1.75319 1.75319) with tilt (0 0 0) triclinic box = (-1.75319 -1.75319 -1.75319) to (1.75319 1.75319 1.75319) with tilt (0 0 0) triclinic box = (-1.75319 -1.75319 -1.75319) to (1.75319 1.75319 1.75319) with tilt (0 0 0) triclinic box = (-1.75319 -1.75319 -1.75319) to (1.75319 1.75319 1.75319) with tilt (0 0 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_039297821658_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.2366567e-16 -1.9050191 -3493.063 -3493.063 -3493.063 -3.0871764e-12 5.0019666e-11 -5.7133382e-11 -43.930783 -3447.3852 -3447.3852 -3447.3852 -3.0468062e-12 4.9365572e-11 -5.6386264e-11 Loop time of 1.342e-06 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.342e-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: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7536305 -1.75319 -1.75319) to (1.7536305 1.75319 1.75319) with tilt (0 0 0) triclinic box = (-1.7536305 -1.7536305 -1.75319) to (1.7536305 1.7536305 1.75319) with tilt (0 0 0) triclinic box = (-1.7536305 -1.7536305 -1.7536305) to (1.7536305 1.7536305 1.7536305) with tilt (0 0 0) triclinic box = (-1.7536305 -1.7536305 -1.7536305) to (1.7536305 1.7536305 1.7536305) with tilt (0 0 0) triclinic box = (-1.7536305 -1.7536305 -1.7536305) to (1.7536305 1.7536305 1.7536305) with tilt (0 0 0) triclinic box = (-1.7536305 -1.7536305 -1.7536305) to (1.7536305 1.7536305 1.7536305) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.9285362e-15 -1.9049981 -4754.5649 -4754.5649 -4754.5649 -5.7674902e-11 -2.6430402e-11 -2.700868e-11 -43.930301 -4692.3907 -4692.3907 -4692.3907 -5.6920703e-11 -2.6084778e-11 -2.6655495e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.754071 -1.7536305 -1.7536305) to (1.754071 1.7536305 1.7536305) with tilt (0 0 0) triclinic box = (-1.754071 -1.754071 -1.7536305) to (1.754071 1.754071 1.7536305) with tilt (0 0 0) triclinic box = (-1.754071 -1.754071 -1.754071) to (1.754071 1.754071 1.754071) with tilt (0 0 0) triclinic box = (-1.754071 -1.754071 -1.754071) to (1.754071 1.754071 1.754071) with tilt (0 0 0) triclinic box = (-1.754071 -1.754071 -1.754071) to (1.754071 1.754071 1.754071) with tilt (0 0 0) triclinic box = (-1.754071 -1.754071 -1.754071) to (1.754071 1.754071 1.754071) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0533869e-14 -1.9049708 -6009.0823 -6009.0823 -6009.0823 -2.2170188e-11 -1.1364245e-10 1.0380516e-10 -43.929671 -5930.5031 -5930.5031 -5930.5031 -2.1880274e-11 -1.1215638e-10 1.0244773e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7545115 -1.754071 -1.754071) to (1.7545115 1.754071 1.754071) with tilt (0 0 0) triclinic box = (-1.7545115 -1.7545115 -1.754071) to (1.7545115 1.7545115 1.754071) with tilt (0 0 0) triclinic box = (-1.7545115 -1.7545115 -1.7545115) to (1.7545115 1.7545115 1.7545115) with tilt (0 0 0) triclinic box = (-1.7545115 -1.7545115 -1.7545115) to (1.7545115 1.7545115 1.7545115) with tilt (0 0 0) triclinic box = (-1.7545115 -1.7545115 -1.7545115) to (1.7545115 1.7545115 1.7545115) with tilt (0 0 0) triclinic box = (-1.7545115 -1.7545115 -1.7545115) to (1.7545115 1.7545115 1.7545115) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2652198e-14 -1.9049371 -7256.6469 -7256.6469 -7256.6469 2.4697435e-11 9.9086812e-11 -9.6376901e-11 -43.928895 -7161.7537 -7161.7537 -7161.7537 2.4374473e-11 9.7791081e-11 -9.5116606e-11 Loop time of 5.01e-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 | | 5.01e-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: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.754952 -1.7545115 -1.7545115) to (1.754952 1.7545115 1.7545115) with tilt (0 0 0) triclinic box = (-1.754952 -1.754952 -1.7545115) to (1.754952 1.754952 1.7545115) with tilt (0 0 0) triclinic box = (-1.754952 -1.754952 -1.754952) to (1.754952 1.754952 1.754952) with tilt (0 0 0) triclinic box = (-1.754952 -1.754952 -1.754952) to (1.754952 1.754952 1.754952) with tilt (0 0 0) triclinic box = (-1.754952 -1.754952 -1.754952) to (1.754952 1.754952 1.754952) with tilt (0 0 0) triclinic box = (-1.754952 -1.754952 -1.754952) to (1.754952 1.754952 1.754952) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5174934e-14 -1.9048971 -8497.2904 -8497.2904 -8497.2904 -1.6597037e-11 -6.7160233e-12 1.5971286e-11 -43.927972 -8386.1736 -8386.1736 -8386.1736 -1.6380002e-11 -6.6281997e-12 1.5762434e-11 Loop time of 4.51e-07 on 1 procs for 0 steps with 4 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7553925 -1.754952 -1.754952) to (1.7553925 1.754952 1.754952) with tilt (0 0 0) triclinic box = (-1.7553925 -1.7553925 -1.754952) to (1.7553925 1.7553925 1.754952) with tilt (0 0 0) triclinic box = (-1.7553925 -1.7553925 -1.7553925) to (1.7553925 1.7553925 1.7553925) with tilt (0 0 0) triclinic box = (-1.7553925 -1.7553925 -1.7553925) to (1.7553925 1.7553925 1.7553925) with tilt (0 0 0) triclinic box = (-1.7553925 -1.7553925 -1.7553925) to (1.7553925 1.7553925 1.7553925) with tilt (0 0 0) triclinic box = (-1.7553925 -1.7553925 -1.7553925) to (1.7553925 1.7553925 1.7553925) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.099605e-14 -1.9048508 -9731.0442 -9731.0442 -9731.0442 9.3516978e-11 1.3233935e-11 8.5921009e-11 -43.926904 -9603.7939 -9603.7939 -9603.7939 9.2294082e-11 1.3060879e-11 8.4797443e-11 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.755833 -1.7553925 -1.7553925) to (1.755833 1.7553925 1.7553925) with tilt (0 0 0) triclinic box = (-1.755833 -1.755833 -1.7553925) to (1.755833 1.755833 1.7553925) with tilt (0 0 0) triclinic box = (-1.755833 -1.755833 -1.755833) to (1.755833 1.755833 1.755833) with tilt (0 0 0) triclinic box = (-1.755833 -1.755833 -1.755833) to (1.755833 1.755833 1.755833) with tilt (0 0 0) triclinic box = (-1.755833 -1.755833 -1.755833) to (1.755833 1.755833 1.755833) with tilt (0 0 0) triclinic box = (-1.755833 -1.755833 -1.755833) to (1.755833 1.755833 1.755833) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5771918e-14 -1.9047982 -10957.94 -10957.94 -10957.94 -1.5488391e-10 -2.3385414e-10 7.4245196e-11 -43.925691 -10814.645 -10814.645 -10814.645 -1.5285853e-10 -2.3079609e-10 7.3274312e-11 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7562735 -1.755833 -1.755833) to (1.7562735 1.755833 1.755833) with tilt (0 0 0) triclinic box = (-1.7562735 -1.7562735 -1.755833) to (1.7562735 1.7562735 1.755833) with tilt (0 0 0) triclinic box = (-1.7562735 -1.7562735 -1.7562735) to (1.7562735 1.7562735 1.7562735) with tilt (0 0 0) triclinic box = (-1.7562735 -1.7562735 -1.7562735) to (1.7562735 1.7562735 1.7562735) with tilt (0 0 0) triclinic box = (-1.7562735 -1.7562735 -1.7562735) to (1.7562735 1.7562735 1.7562735) with tilt (0 0 0) triclinic box = (-1.7562735 -1.7562735 -1.7562735) to (1.7562735 1.7562735 1.7562735) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0957535e-14 -1.9047394 -12178.008 -12178.008 -12178.008 -9.365859e-11 -5.6062638e-11 -3.4935208e-11 -43.924334 -12018.759 -12018.759 -12018.759 -9.2433842e-11 -5.5329522e-11 -3.447837e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.756714 -1.7562735 -1.7562735) to (1.756714 1.7562735 1.7562735) with tilt (0 0 0) triclinic box = (-1.756714 -1.756714 -1.7562735) to (1.756714 1.756714 1.7562735) with tilt (0 0 0) triclinic box = (-1.756714 -1.756714 -1.756714) to (1.756714 1.756714 1.756714) with tilt (0 0 0) triclinic box = (-1.756714 -1.756714 -1.756714) to (1.756714 1.756714 1.756714) with tilt (0 0 0) triclinic box = (-1.756714 -1.756714 -1.756714) to (1.756714 1.756714 1.756714) with tilt (0 0 0) triclinic box = (-1.756714 -1.756714 -1.756714) to (1.756714 1.756714 1.756714) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.725053e-15 -1.9046743 -13391.28 -13391.28 -13391.28 2.030704e-12 -1.6151149e-11 2.7091801e-11 -43.922833 -13216.165 -13216.165 -13216.165 2.004149e-12 -1.5939944e-11 2.6737529e-11 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7571545 -1.756714 -1.756714) to (1.7571545 1.756714 1.756714) with tilt (0 0 0) triclinic box = (-1.7571545 -1.7571545 -1.756714) to (1.7571545 1.7571545 1.756714) with tilt (0 0 0) triclinic box = (-1.7571545 -1.7571545 -1.7571545) to (1.7571545 1.7571545 1.7571545) with tilt (0 0 0) triclinic box = (-1.7571545 -1.7571545 -1.7571545) to (1.7571545 1.7571545 1.7571545) with tilt (0 0 0) triclinic box = (-1.7571545 -1.7571545 -1.7571545) to (1.7571545 1.7571545 1.7571545) with tilt (0 0 0) triclinic box = (-1.7571545 -1.7571545 -1.7571545) to (1.7571545 1.7571545 1.7571545) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.5517352e-15 -1.904603 -14597.786 -14597.786 -14597.786 6.1465394e-12 6.5455716e-11 -4.3504781e-11 -43.92119 -14406.895 -14406.895 -14406.895 6.0661628e-12 6.4599769e-11 -4.2935881e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.757595 -1.7571545 -1.7571545) to (1.757595 1.7571545 1.7571545) with tilt (0 0 0) triclinic box = (-1.757595 -1.757595 -1.7571545) to (1.757595 1.757595 1.7571545) with tilt (0 0 0) triclinic box = (-1.757595 -1.757595 -1.757595) to (1.757595 1.757595 1.757595) with tilt (0 0 0) triclinic box = (-1.757595 -1.757595 -1.757595) to (1.757595 1.757595 1.757595) with tilt (0 0 0) triclinic box = (-1.757595 -1.757595 -1.757595) to (1.757595 1.757595 1.757595) with tilt (0 0 0) triclinic box = (-1.757595 -1.757595 -1.757595) to (1.757595 1.757595 1.757595) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 8.5118285e-15 -1.9045256 -15797.558 -15797.558 -15797.558 2.737989e-12 1.6676275e-12 4.9973329e-12 -43.919404 -15590.978 -15590.978 -15590.978 2.7021851e-12 1.6458203e-12 4.9319841e-12 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7580355 -1.757595 -1.757595) to (1.7580355 1.757595 1.757595) with tilt (0 0 0) triclinic box = (-1.7580355 -1.7580355 -1.757595) to (1.7580355 1.7580355 1.757595) with tilt (0 0 0) triclinic box = (-1.7580355 -1.7580355 -1.7580355) to (1.7580355 1.7580355 1.7580355) with tilt (0 0 0) triclinic box = (-1.7580355 -1.7580355 -1.7580355) to (1.7580355 1.7580355 1.7580355) with tilt (0 0 0) triclinic box = (-1.7580355 -1.7580355 -1.7580355) to (1.7580355 1.7580355 1.7580355) with tilt (0 0 0) triclinic box = (-1.7580355 -1.7580355 -1.7580355) to (1.7580355 1.7580355 1.7580355) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0206491e-14 -1.904442 -16990.626 -16990.626 -16990.626 5.3630356e-11 1.3729704e-10 -7.931775e-11 -43.917477 -16768.444 -16768.444 -16768.444 5.2929046e-11 1.3550164e-10 -7.8280533e-11 Loop time of 4.51e-07 on 1 procs for 0 steps with 4 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.758476 -1.7580355 -1.7580355) to (1.758476 1.7580355 1.7580355) with tilt (0 0 0) triclinic box = (-1.758476 -1.758476 -1.7580355) to (1.758476 1.758476 1.7580355) with tilt (0 0 0) triclinic box = (-1.758476 -1.758476 -1.758476) to (1.758476 1.758476 1.758476) with tilt (0 0 0) triclinic box = (-1.758476 -1.758476 -1.758476) to (1.758476 1.758476 1.758476) with tilt (0 0 0) triclinic box = (-1.758476 -1.758476 -1.758476) to (1.758476 1.758476 1.758476) with tilt (0 0 0) triclinic box = (-1.758476 -1.758476 -1.758476) to (1.758476 1.758476 1.758476) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.11972e-14 -1.9043524 -18177.021 -18177.021 -18177.021 2.4831378e-12 1.8682062e-11 6.2260612e-11 -43.915409 -17939.325 -17939.325 -17939.325 2.4506665e-12 1.8437762e-11 6.1446446e-11 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7589165 -1.758476 -1.758476) to (1.7589165 1.758476 1.758476) with tilt (0 0 0) triclinic box = (-1.7589165 -1.7589165 -1.758476) to (1.7589165 1.7589165 1.758476) with tilt (0 0 0) triclinic box = (-1.7589165 -1.7589165 -1.7589165) to (1.7589165 1.7589165 1.7589165) with tilt (0 0 0) triclinic box = (-1.7589165 -1.7589165 -1.7589165) to (1.7589165 1.7589165 1.7589165) with tilt (0 0 0) triclinic box = (-1.7589165 -1.7589165 -1.7589165) to (1.7589165 1.7589165 1.7589165) with tilt (0 0 0) triclinic box = (-1.7589165 -1.7589165 -1.7589165) to (1.7589165 1.7589165 1.7589165) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 5.006958e-14 -1.9042566 -19356.772 -19356.772 -19356.772 -1.0314896e-10 -1.0216753e-10 1.4518041e-11 -43.913201 -19103.649 -19103.649 -19103.649 -1.0180011e-10 -1.0083151e-10 1.4328192e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.759357 -1.7589165 -1.7589165) to (1.759357 1.7589165 1.7589165) with tilt (0 0 0) triclinic box = (-1.759357 -1.759357 -1.7589165) to (1.759357 1.759357 1.7589165) with tilt (0 0 0) triclinic box = (-1.759357 -1.759357 -1.759357) to (1.759357 1.759357 1.759357) with tilt (0 0 0) triclinic box = (-1.759357 -1.759357 -1.759357) to (1.759357 1.759357 1.759357) with tilt (0 0 0) triclinic box = (-1.759357 -1.759357 -1.759357) to (1.759357 1.759357 1.759357) with tilt (0 0 0) triclinic box = (-1.759357 -1.759357 -1.759357) to (1.759357 1.759357 1.759357) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 5.2534544e-14 -1.9041548 -20529.911 -20529.911 -20529.911 5.2763353e-11 6.5448108e-11 3.3971712e-12 -43.910853 -20261.446 -20261.446 -20261.446 5.2073381e-11 6.4592261e-11 3.3527473e-12 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7597975 -1.759357 -1.759357) to (1.7597975 1.759357 1.759357) with tilt (0 0 0) triclinic box = (-1.7597975 -1.7597975 -1.759357) to (1.7597975 1.7597975 1.759357) with tilt (0 0 0) triclinic box = (-1.7597975 -1.7597975 -1.7597975) to (1.7597975 1.7597975 1.7597975) with tilt (0 0 0) triclinic box = (-1.7597975 -1.7597975 -1.7597975) to (1.7597975 1.7597975 1.7597975) with tilt (0 0 0) triclinic box = (-1.7597975 -1.7597975 -1.7597975) to (1.7597975 1.7597975 1.7597975) with tilt (0 0 0) triclinic box = (-1.7597975 -1.7597975 -1.7597975) to (1.7597975 1.7597975 1.7597975) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.9260763e-14 -1.9040469 -21696.466 -21696.466 -21696.466 6.0111464e-11 4.3127994e-11 2.2123087e-11 -43.908366 -21412.747 -21412.747 -21412.747 5.9325403e-11 4.2564021e-11 2.1833789e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.760238 -1.7597975 -1.7597975) to (1.760238 1.7597975 1.7597975) with tilt (0 0 0) triclinic box = (-1.760238 -1.760238 -1.7597975) to (1.760238 1.760238 1.7597975) with tilt (0 0 0) triclinic box = (-1.760238 -1.760238 -1.760238) to (1.760238 1.760238 1.760238) with tilt (0 0 0) triclinic box = (-1.760238 -1.760238 -1.760238) to (1.760238 1.760238 1.760238) with tilt (0 0 0) triclinic box = (-1.760238 -1.760238 -1.760238) to (1.760238 1.760238 1.760238) with tilt (0 0 0) triclinic box = (-1.760238 -1.760238 -1.760238) to (1.760238 1.760238 1.760238) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.2275621e-14 -1.9039331 -22856.469 -22856.469 -22856.469 -1.2674696e-11 -5.2592323e-11 6.2065543e-11 -43.905741 -22557.581 -22557.581 -22557.581 -1.2508952e-11 -5.1904587e-11 6.1253928e-11 Loop time of 4e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7606785 -1.760238 -1.760238) to (1.7606785 1.760238 1.760238) with tilt (0 0 0) triclinic box = (-1.7606785 -1.7606785 -1.760238) to (1.7606785 1.7606785 1.760238) with tilt (0 0 0) triclinic box = (-1.7606785 -1.7606785 -1.7606785) to (1.7606785 1.7606785 1.7606785) with tilt (0 0 0) triclinic box = (-1.7606785 -1.7606785 -1.7606785) to (1.7606785 1.7606785 1.7606785) with tilt (0 0 0) triclinic box = (-1.7606785 -1.7606785 -1.7606785) to (1.7606785 1.7606785 1.7606785) with tilt (0 0 0) triclinic box = (-1.7606785 -1.7606785 -1.7606785) to (1.7606785 1.7606785 1.7606785) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.0542444e-14 -1.9038133 -24009.949 -24009.949 -24009.949 -1.3236685e-10 -8.5373037e-11 -4.7072479e-11 -43.902978 -23695.977 -23695.977 -23695.977 -1.3063592e-10 -8.4256636e-11 -4.6456924e-11 Loop time of 4.3e-07 on 1 procs for 0 steps with 4 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.761119 -1.7606785 -1.7606785) to (1.761119 1.7606785 1.7606785) with tilt (0 0 0) triclinic box = (-1.761119 -1.761119 -1.7606785) to (1.761119 1.761119 1.7606785) with tilt (0 0 0) triclinic box = (-1.761119 -1.761119 -1.761119) to (1.761119 1.761119 1.761119) with tilt (0 0 0) triclinic box = (-1.761119 -1.761119 -1.761119) to (1.761119 1.761119 1.761119) with tilt (0 0 0) triclinic box = (-1.761119 -1.761119 -1.761119) to (1.761119 1.761119 1.761119) with tilt (0 0 0) triclinic box = (-1.761119 -1.761119 -1.761119) to (1.761119 1.761119 1.761119) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.3816224e-14 -1.9036876 -25156.936 -25156.936 -25156.936 -1.0909856e-10 -6.1786271e-11 -3.9758458e-11 -43.900078 -24827.965 -24827.965 -24827.965 -1.0767191e-10 -6.0978308e-11 -3.9238547e-11 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7615595 -1.761119 -1.761119) to (1.7615595 1.761119 1.761119) with tilt (0 0 0) triclinic box = (-1.7615595 -1.7615595 -1.761119) to (1.7615595 1.7615595 1.761119) with tilt (0 0 0) triclinic box = (-1.7615595 -1.7615595 -1.7615595) to (1.7615595 1.7615595 1.7615595) with tilt (0 0 0) triclinic box = (-1.7615595 -1.7615595 -1.7615595) to (1.7615595 1.7615595 1.7615595) with tilt (0 0 0) triclinic box = (-1.7615595 -1.7615595 -1.7615595) to (1.7615595 1.7615595 1.7615595) with tilt (0 0 0) triclinic box = (-1.7615595 -1.7615595 -1.7615595) to (1.7615595 1.7615595 1.7615595) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0220407e-14 -1.9035559 -26297.458 -26297.458 -26297.458 -7.8251501e-11 -9.3394685e-11 2.1411849e-11 -43.897042 -25953.574 -25953.574 -25953.574 -7.7228227e-11 -9.2173388e-11 2.1131852e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.762 -1.7615595 -1.7615595) to (1.762 1.7615595 1.7615595) with tilt (0 0 0) triclinic box = (-1.762 -1.762 -1.7615595) to (1.762 1.762 1.7615595) with tilt (0 0 0) triclinic box = (-1.762 -1.762 -1.762) to (1.762 1.762 1.762) with tilt (0 0 0) triclinic box = (-1.762 -1.762 -1.762) to (1.762 1.762 1.762) with tilt (0 0 0) triclinic box = (-1.762 -1.762 -1.762) to (1.762 1.762 1.762) with tilt (0 0 0) triclinic box = (-1.762 -1.762 -1.762) to (1.762 1.762 1.762) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2517395e-14 -1.9034183 -27431.547 -27431.547 -27431.547 -6.2801433e-11 -5.8560968e-11 -1.1294137e-11 -43.89387 -27072.832 -27072.832 -27072.832 -6.1980195e-11 -5.7795181e-11 -1.1146447e-11 Loop time of 4.3e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7624405 -1.762 -1.762) to (1.7624405 1.762 1.762) with tilt (0 0 0) triclinic box = (-1.7624405 -1.7624405 -1.762) to (1.7624405 1.7624405 1.762) with tilt (0 0 0) triclinic box = (-1.7624405 -1.7624405 -1.7624405) to (1.7624405 1.7624405 1.7624405) with tilt (0 0 0) triclinic box = (-1.7624405 -1.7624405 -1.7624405) to (1.7624405 1.7624405 1.7624405) with tilt (0 0 0) triclinic box = (-1.7624405 -1.7624405 -1.7624405) to (1.7624405 1.7624405 1.7624405) with tilt (0 0 0) triclinic box = (-1.7624405 -1.7624405 -1.7624405) to (1.7624405 1.7624405 1.7624405) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0591642e-14 -1.9032749 -28559.23 -28559.23 -28559.23 5.6924388e-11 3.8246342e-11 1.2474505e-11 -43.890563 -28185.769 -28185.769 -28185.769 5.6180003e-11 3.7746205e-11 1.2311379e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.762881 -1.7624405 -1.7624405) to (1.762881 1.7624405 1.7624405) with tilt (0 0 0) triclinic box = (-1.762881 -1.762881 -1.7624405) to (1.762881 1.762881 1.7624405) with tilt (0 0 0) triclinic box = (-1.762881 -1.762881 -1.762881) to (1.762881 1.762881 1.762881) with tilt (0 0 0) triclinic box = (-1.762881 -1.762881 -1.762881) to (1.762881 1.762881 1.762881) with tilt (0 0 0) triclinic box = (-1.762881 -1.762881 -1.762881) to (1.762881 1.762881 1.762881) with tilt (0 0 0) triclinic box = (-1.762881 -1.762881 -1.762881) to (1.762881 1.762881 1.762881) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2363335e-14 -1.9031257 -29680.538 -29680.538 -29680.538 1.2243792e-11 7.8769997e-12 9.591543e-12 -43.887121 -29292.413 -29292.413 -29292.413 1.2083683e-11 7.7739942e-12 9.4661169e-12 Loop time of 3.31e-07 on 1 procs for 0 steps with 4 atoms 302.1% 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 | | 3.31e-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: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7633215 -1.762881 -1.762881) to (1.7633215 1.762881 1.762881) with tilt (0 0 0) triclinic box = (-1.7633215 -1.7633215 -1.762881) to (1.7633215 1.7633215 1.762881) with tilt (0 0 0) triclinic box = (-1.7633215 -1.7633215 -1.7633215) to (1.7633215 1.7633215 1.7633215) with tilt (0 0 0) triclinic box = (-1.7633215 -1.7633215 -1.7633215) to (1.7633215 1.7633215 1.7633215) with tilt (0 0 0) triclinic box = (-1.7633215 -1.7633215 -1.7633215) to (1.7633215 1.7633215 1.7633215) with tilt (0 0 0) triclinic box = (-1.7633215 -1.7633215 -1.7633215) to (1.7633215 1.7633215 1.7633215) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2286305e-14 -1.9029706 -30795.499 -30795.499 -30795.499 9.9587454e-11 1.6302199e-10 -7.6721565e-11 -43.883545 -30392.794 -30392.794 -30392.794 9.8285176e-11 1.608902e-10 -7.5718297e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.763762 -1.7633215 -1.7633215) to (1.763762 1.7633215 1.7633215) with tilt (0 0 0) triclinic box = (-1.763762 -1.763762 -1.7633215) to (1.763762 1.763762 1.7633215) with tilt (0 0 0) triclinic box = (-1.763762 -1.763762 -1.763762) to (1.763762 1.763762 1.763762) with tilt (0 0 0) triclinic box = (-1.763762 -1.763762 -1.763762) to (1.763762 1.763762 1.763762) with tilt (0 0 0) triclinic box = (-1.763762 -1.763762 -1.763762) to (1.763762 1.763762 1.763762) with tilt (0 0 0) triclinic box = (-1.763762 -1.763762 -1.763762) to (1.763762 1.763762 1.763762) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.9078871e-14 -1.9028098 -31904.142 -31904.142 -31904.142 -1.2727239e-11 -4.5926793e-11 5.571402e-11 -43.879836 -31486.94 -31486.94 -31486.94 -1.2560809e-11 -4.5326221e-11 5.4985463e-11 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7642025 -1.763762 -1.763762) to (1.7642025 1.763762 1.763762) with tilt (0 0 0) triclinic box = (-1.7642025 -1.7642025 -1.763762) to (1.7642025 1.7642025 1.763762) with tilt (0 0 0) triclinic box = (-1.7642025 -1.7642025 -1.7642025) to (1.7642025 1.7642025 1.7642025) with tilt (0 0 0) triclinic box = (-1.7642025 -1.7642025 -1.7642025) to (1.7642025 1.7642025 1.7642025) with tilt (0 0 0) triclinic box = (-1.7642025 -1.7642025 -1.7642025) to (1.7642025 1.7642025 1.7642025) with tilt (0 0 0) triclinic box = (-1.7642025 -1.7642025 -1.7642025) to (1.7642025 1.7642025 1.7642025) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7524353e-14 -1.9026432 -33006.496 -33006.496 -33006.496 5.8309673e-11 4.1551876e-11 3.1791184e-11 -43.875994 -32574.878 -32574.878 -32574.878 5.7547173e-11 4.1008513e-11 3.1375459e-11 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.764643 -1.7642025 -1.7642025) to (1.764643 1.7642025 1.7642025) with tilt (0 0 0) triclinic box = (-1.764643 -1.764643 -1.7642025) to (1.764643 1.764643 1.7642025) with tilt (0 0 0) triclinic box = (-1.764643 -1.764643 -1.764643) to (1.764643 1.764643 1.764643) with tilt (0 0 0) triclinic box = (-1.764643 -1.764643 -1.764643) to (1.764643 1.764643 1.764643) with tilt (0 0 0) triclinic box = (-1.764643 -1.764643 -1.764643) to (1.764643 1.764643 1.764643) with tilt (0 0 0) triclinic box = (-1.764643 -1.764643 -1.764643) to (1.764643 1.764643 1.764643) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1679692e-14 -1.9024708 -34102.589 -34102.589 -34102.589 7.8825575e-11 2.2337511e-11 3.3171102e-11 -43.87202 -33656.639 -33656.639 -33656.639 7.7794794e-11 2.204541e-11 3.2737332e-11 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7650835 -1.764643 -1.764643) to (1.7650835 1.764643 1.764643) with tilt (0 0 0) triclinic box = (-1.7650835 -1.7650835 -1.764643) to (1.7650835 1.7650835 1.764643) with tilt (0 0 0) triclinic box = (-1.7650835 -1.7650835 -1.7650835) to (1.7650835 1.7650835 1.7650835) with tilt (0 0 0) triclinic box = (-1.7650835 -1.7650835 -1.7650835) to (1.7650835 1.7650835 1.7650835) with tilt (0 0 0) triclinic box = (-1.7650835 -1.7650835 -1.7650835) to (1.7650835 1.7650835 1.7650835) with tilt (0 0 0) triclinic box = (-1.7650835 -1.7650835 -1.7650835) to (1.7650835 1.7650835 1.7650835) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2613683e-14 -1.9022928 -35192.451 -35192.451 -35192.451 1.1632975e-11 5.3747973e-11 -3.3028471e-11 -43.867915 -34732.248 -34732.248 -34732.248 1.1480853e-11 5.3045125e-11 -3.2596566e-11 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.765524 -1.7650835 -1.7650835) to (1.765524 1.7650835 1.7650835) with tilt (0 0 0) triclinic box = (-1.765524 -1.765524 -1.7650835) to (1.765524 1.765524 1.7650835) with tilt (0 0 0) triclinic box = (-1.765524 -1.765524 -1.765524) to (1.765524 1.765524 1.765524) with tilt (0 0 0) triclinic box = (-1.765524 -1.765524 -1.765524) to (1.765524 1.765524 1.765524) with tilt (0 0 0) triclinic box = (-1.765524 -1.765524 -1.765524) to (1.765524 1.765524 1.765524) with tilt (0 0 0) triclinic box = (-1.765524 -1.765524 -1.765524) to (1.765524 1.765524 1.765524) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1535261e-14 -1.9021091 -36276.109 -36276.109 -36276.109 1.1735482e-10 1.1464534e-10 -8.6396691e-12 -43.863678 -35801.736 -35801.736 -35801.736 1.158202e-10 1.1314616e-10 -8.5266905e-12 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7659645 -1.765524 -1.765524) to (1.7659645 1.765524 1.765524) with tilt (0 0 0) triclinic box = (-1.7659645 -1.7659645 -1.765524) to (1.7659645 1.7659645 1.765524) with tilt (0 0 0) triclinic box = (-1.7659645 -1.7659645 -1.7659645) to (1.7659645 1.7659645 1.7659645) with tilt (0 0 0) triclinic box = (-1.7659645 -1.7659645 -1.7659645) to (1.7659645 1.7659645 1.7659645) with tilt (0 0 0) triclinic box = (-1.7659645 -1.7659645 -1.7659645) to (1.7659645 1.7659645 1.7659645) with tilt (0 0 0) triclinic box = (-1.7659645 -1.7659645 -1.7659645) to (1.7659645 1.7659645 1.7659645) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1650806e-14 -1.9019197 -37353.592 -37353.592 -37353.592 -1.3073589e-11 5.0105965e-11 -4.5589671e-11 -43.859312 -36865.129 -36865.129 -36865.129 -1.2902629e-11 4.9450743e-11 -4.4993507e-11 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.766405 -1.7659645 -1.7659645) to (1.766405 1.7659645 1.7659645) with tilt (0 0 0) triclinic box = (-1.766405 -1.766405 -1.7659645) to (1.766405 1.766405 1.7659645) with tilt (0 0 0) triclinic box = (-1.766405 -1.766405 -1.766405) to (1.766405 1.766405 1.766405) with tilt (0 0 0) triclinic box = (-1.766405 -1.766405 -1.766405) to (1.766405 1.766405 1.766405) with tilt (0 0 0) triclinic box = (-1.766405 -1.766405 -1.766405) to (1.766405 1.766405 1.766405) with tilt (0 0 0) triclinic box = (-1.766405 -1.766405 -1.766405) to (1.766405 1.766405 1.766405) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.189634e-14 -1.9017248 -38424.928 -38424.928 -38424.928 -7.5148518e-11 -1.0738334e-10 5.2886669e-11 -43.854815 -37922.455 -37922.455 -37922.455 -7.4165821e-11 -1.0597911e-10 5.2195084e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7668455 -1.766405 -1.766405) to (1.7668455 1.766405 1.766405) with tilt (0 0 0) triclinic box = (-1.7668455 -1.7668455 -1.766405) to (1.7668455 1.7668455 1.766405) with tilt (0 0 0) triclinic box = (-1.7668455 -1.7668455 -1.7668455) to (1.7668455 1.7668455 1.7668455) with tilt (0 0 0) triclinic box = (-1.7668455 -1.7668455 -1.7668455) to (1.7668455 1.7668455 1.7668455) with tilt (0 0 0) triclinic box = (-1.7668455 -1.7668455 -1.7668455) to (1.7668455 1.7668455 1.7668455) with tilt (0 0 0) triclinic box = (-1.7668455 -1.7668455 -1.7668455) to (1.7668455 1.7668455 1.7668455) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.076496e-14 -1.9015242 -39490.145 -39490.145 -39490.145 -3.9068577e-11 1.328826e-11 -3.4642343e-11 -43.85019 -38973.743 -38973.743 -38973.743 -3.8557687e-11 1.3114493e-11 -3.4189335e-11 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.767286 -1.7668455 -1.7668455) to (1.767286 1.7668455 1.7668455) with tilt (0 0 0) triclinic box = (-1.767286 -1.767286 -1.7668455) to (1.767286 1.767286 1.7668455) with tilt (0 0 0) triclinic box = (-1.767286 -1.767286 -1.767286) to (1.767286 1.767286 1.767286) with tilt (0 0 0) triclinic box = (-1.767286 -1.767286 -1.767286) to (1.767286 1.767286 1.767286) with tilt (0 0 0) triclinic box = (-1.767286 -1.767286 -1.767286) to (1.767286 1.767286 1.767286) with tilt (0 0 0) triclinic box = (-1.767286 -1.767286 -1.767286) to (1.767286 1.767286 1.767286) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1169368e-14 -1.9013181 -40549.271 -40549.271 -40549.271 -1.0430241e-11 -1.751156e-11 3.4807501e-11 -43.845436 -40019.019 -40019.019 -40019.019 -1.0293848e-11 -1.7282566e-11 3.4352332e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7677265 -1.767286 -1.767286) to (1.7677265 1.767286 1.767286) with tilt (0 0 0) triclinic box = (-1.7677265 -1.7677265 -1.767286) to (1.7677265 1.7677265 1.767286) with tilt (0 0 0) triclinic box = (-1.7677265 -1.7677265 -1.7677265) to (1.7677265 1.7677265 1.7677265) with tilt (0 0 0) triclinic box = (-1.7677265 -1.7677265 -1.7677265) to (1.7677265 1.7677265 1.7677265) with tilt (0 0 0) triclinic box = (-1.7677265 -1.7677265 -1.7677265) to (1.7677265 1.7677265 1.7677265) with tilt (0 0 0) triclinic box = (-1.7677265 -1.7677265 -1.7677265) to (1.7677265 1.7677265 1.7677265) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2315191e-14 -1.9011064 -41602.334 -41602.334 -41602.334 -4.1012044e-12 -5.922371e-11 6.207103e-11 -43.840555 -41058.311 -41058.311 -41058.311 -4.047574e-12 -5.8449257e-11 6.1259343e-11 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.768167 -1.7677265 -1.7677265) to (1.768167 1.7677265 1.7677265) with tilt (0 0 0) triclinic box = (-1.768167 -1.768167 -1.7677265) to (1.768167 1.768167 1.7677265) with tilt (0 0 0) triclinic box = (-1.768167 -1.768167 -1.768167) to (1.768167 1.768167 1.768167) with tilt (0 0 0) triclinic box = (-1.768167 -1.768167 -1.768167) to (1.768167 1.768167 1.768167) with tilt (0 0 0) triclinic box = (-1.768167 -1.768167 -1.768167) to (1.768167 1.768167 1.768167) with tilt (0 0 0) triclinic box = (-1.768167 -1.768167 -1.768167) to (1.768167 1.768167 1.768167) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.240185e-14 -1.9008892 -42649.361 -42649.361 -42649.361 -8.8783495e-11 -4.6758994e-11 -4.2533447e-11 -43.835546 -42091.647 -42091.647 -42091.647 -8.7622497e-11 -4.6147539e-11 -4.1977248e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7686075 -1.768167 -1.768167) to (1.7686075 1.768167 1.768167) with tilt (0 0 0) triclinic box = (-1.7686075 -1.7686075 -1.768167) to (1.7686075 1.7686075 1.768167) with tilt (0 0 0) triclinic box = (-1.7686075 -1.7686075 -1.7686075) to (1.7686075 1.7686075 1.7686075) with tilt (0 0 0) triclinic box = (-1.7686075 -1.7686075 -1.7686075) to (1.7686075 1.7686075 1.7686075) with tilt (0 0 0) triclinic box = (-1.7686075 -1.7686075 -1.7686075) to (1.7686075 1.7686075 1.7686075) with tilt (0 0 0) triclinic box = (-1.7686075 -1.7686075 -1.7686075) to (1.7686075 1.7686075 1.7686075) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0418324e-14 -1.9006665 -43690.381 -43690.381 -43690.381 1.4423663e-11 3.5236058e-11 -4.363999e-11 -43.83041 -43119.053 -43119.053 -43119.053 1.4235049e-11 3.4775286e-11 -4.3069322e-11 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.769048 -1.7686075 -1.7686075) to (1.769048 1.7686075 1.7686075) with tilt (0 0 0) triclinic box = (-1.769048 -1.769048 -1.7686075) to (1.769048 1.769048 1.7686075) with tilt (0 0 0) triclinic box = (-1.769048 -1.769048 -1.769048) to (1.769048 1.769048 1.769048) with tilt (0 0 0) triclinic box = (-1.769048 -1.769048 -1.769048) to (1.769048 1.769048 1.769048) with tilt (0 0 0) triclinic box = (-1.769048 -1.769048 -1.769048) to (1.769048 1.769048 1.769048) with tilt (0 0 0) triclinic box = (-1.769048 -1.769048 -1.769048) to (1.769048 1.769048 1.769048) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1833753e-14 -1.9004383 -44725.42 -44725.42 -44725.42 2.0953321e-12 -2.8933271e-11 3.3582459e-11 -43.825148 -44140.557 -44140.557 -44140.557 2.067932e-12 -2.8554918e-11 3.314331e-11 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7694885 -1.769048 -1.769048) to (1.7694885 1.769048 1.769048) with tilt (0 0 0) triclinic box = (-1.7694885 -1.7694885 -1.769048) to (1.7694885 1.7694885 1.769048) with tilt (0 0 0) triclinic box = (-1.7694885 -1.7694885 -1.7694885) to (1.7694885 1.7694885 1.7694885) with tilt (0 0 0) triclinic box = (-1.7694885 -1.7694885 -1.7694885) to (1.7694885 1.7694885 1.7694885) with tilt (0 0 0) triclinic box = (-1.7694885 -1.7694885 -1.7694885) to (1.7694885 1.7694885 1.7694885) with tilt (0 0 0) triclinic box = (-1.7694885 -1.7694885 -1.7694885) to (1.7694885 1.7694885 1.7694885) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.4057997e-14 -1.8987398 -45332.333 -45332.333 -45332.333 1.8510809e-11 5.9284895e-11 -5.2308842e-11 -43.78598 -44739.534 -44739.534 -44739.534 1.8268748e-11 5.8509642e-11 -5.1624813e-11 Loop time of 4.51e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.769929 -1.7694885 -1.7694885) to (1.769929 1.7694885 1.7694885) with tilt (0 0 0) triclinic box = (-1.769929 -1.769929 -1.7694885) to (1.769929 1.769929 1.7694885) with tilt (0 0 0) triclinic box = (-1.769929 -1.769929 -1.769929) to (1.769929 1.769929 1.769929) with tilt (0 0 0) triclinic box = (-1.769929 -1.769929 -1.769929) to (1.769929 1.769929 1.769929) with tilt (0 0 0) triclinic box = (-1.769929 -1.769929 -1.769929) to (1.769929 1.769929 1.769929) with tilt (0 0 0) triclinic box = (-1.769929 -1.769929 -1.769929) to (1.769929 1.769929 1.769929) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.6074696e-14 -1.8985029 -46356.434 -46356.434 -46356.434 6.6756955e-11 1.0766295e-10 -4.5509529e-11 -43.780518 -45750.244 -45750.244 -45750.244 6.5883992e-11 1.0625507e-10 -4.4914413e-11 Loop time of 4.01e-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 | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7703695 -1.769929 -1.769929) to (1.7703695 1.769929 1.769929) with tilt (0 0 0) triclinic box = (-1.7703695 -1.7703695 -1.769929) to (1.7703695 1.7703695 1.769929) with tilt (0 0 0) triclinic box = (-1.7703695 -1.7703695 -1.7703695) to (1.7703695 1.7703695 1.7703695) with tilt (0 0 0) triclinic box = (-1.7703695 -1.7703695 -1.7703695) to (1.7703695 1.7703695 1.7703695) with tilt (0 0 0) triclinic box = (-1.7703695 -1.7703695 -1.7703695) to (1.7703695 1.7703695 1.7703695) with tilt (0 0 0) triclinic box = (-1.7703695 -1.7703695 -1.7703695) to (1.7703695 1.7703695 1.7703695) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.7797191e-14 -1.8982607 -47374.634 -47374.634 -47374.634 -3.3253448e-12 3.7044436e-11 -1.3859337e-11 -43.774931 -46755.129 -46755.129 -46755.129 -3.2818602e-12 3.6560016e-11 -1.3678102e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.77081 -1.7703695 -1.7703695) to (1.77081 1.7703695 1.7703695) with tilt (0 0 0) triclinic box = (-1.77081 -1.77081 -1.7703695) to (1.77081 1.77081 1.7703695) with tilt (0 0 0) triclinic box = (-1.77081 -1.77081 -1.77081) to (1.77081 1.77081 1.77081) with tilt (0 0 0) triclinic box = (-1.77081 -1.77081 -1.77081) to (1.77081 1.77081 1.77081) with tilt (0 0 0) triclinic box = (-1.77081 -1.77081 -1.77081) to (1.77081 1.77081 1.77081) with tilt (0 0 0) triclinic box = (-1.77081 -1.77081 -1.77081) to (1.77081 1.77081 1.77081) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.589927e-14 -1.8980131 -48386.96 -48386.96 -48386.96 -5.7629542e-11 -4.602224e-11 4.3816494e-12 -43.769221 -47754.217 -47754.217 -47754.217 -5.6875935e-11 -4.542042e-11 4.3243517e-12 Loop time of 4.3e-07 on 1 procs for 0 steps with 4 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 3447.3851686089465147 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (-1.75319 -1.77081 -1.77081) to (1.75319 1.77081 1.77081) with tilt (0 0 0) triclinic box = (-1.75319 -1.75319 -1.77081) to (1.75319 1.75319 1.77081) with tilt (0 0 0) triclinic box = (-1.75319 -1.75319 -1.75319) to (1.75319 1.75319 1.75319) with tilt (0 0 0) triclinic box = (-1.75319 -1.75319 -1.75319) to (1.75319 1.75319 1.75319) with tilt (0 0 0) triclinic box = (-1.75319 -1.75319 -1.75319) to (1.75319 1.75319 1.75319) with tilt (0 0 0) triclinic box = (-1.75319 -1.75319 -1.75319) to (1.75319 1.75319 1.75319) with tilt (0 0 0) Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 0 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 7.152 | 7.152 | 7.152 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -1.9050191 -3493.063 -3493.063 -3493.063 -5.7032736e-12 8.0667773e-11 -7.2926417e-11 -43.930783 -3447.3852 -3447.3852 -3447.3852 -5.6286934e-12 7.9612902e-11 -7.1972778e-11 8 0 -1.9050434 -1.2178696e-05 -1.2178563e-05 -1.2178858e-05 -7.4800189e-13 3.7118543e-11 -2.9676345e-11 -43.931344 -1.2019439e-05 -1.2019307e-05 -1.2019598e-05 -7.3822047e-13 3.6633154e-11 -2.9288275e-11 Loop time of 0.000760077 on 1 procs for 8 steps with 4 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -43.9307833372636 -43.9313441283327 -43.9313441283328 Force two-norm initial, final = 3.7540778 1.3070726e-08 Force max component initial, final = 2.1674178 7.5464815e-09 Final line search alpha, max atom move = 1 7.5464815e-09 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00040145 | 0.00040145 | 0.00040145 | 0.0 | 52.82 Bond | 1.926e-06 | 1.926e-06 | 1.926e-06 | 0.0 | 0.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.5034e-05 | 9.5034e-05 | 9.5034e-05 | 0.0 | 12.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.31e-07 | 8.31e-07 | 8.31e-07 | 0.0 | 0.11 Other | | 0.0002608 | | | 34.32 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: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 8 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 8 8.4270954e-14 -1.9050434 -1.2178543e-05 -1.2178575e-05 -1.2178731e-05 -5.9544592e-11 4.0095143e-11 -2.3938862e-11 -43.931344 -1.2019287e-05 -1.2019319e-05 -1.2019473e-05 -5.8765944e-11 3.9570829e-11 -2.362582e-11 9 8.4232439e-14 -1.9050434 -1.2178598e-05 -1.2178672e-05 -1.2178716e-05 2.1382489e-12 4.5465628e-11 -3.1290012e-11 -43.931344 -1.2019341e-05 -1.2019415e-05 -1.2019458e-05 2.1102875e-12 4.4871086e-11 -3.0880841e-11 Loop time of 0.000147938 on 1 procs for 1 steps with 4 atoms 16.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -43.9313441283328 -43.9313441283328 -43.9313441283328 Force two-norm initial, final = 3.9412062e-12 3.9577028e-12 Force max component initial, final = 1.9433344e-12 1.9424462e-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 | 9.6331e-05 | 9.6331e-05 | 9.6331e-05 | 0.0 | 65.12 Bond | 7.01e-07 | 7.01e-07 | 7.01e-07 | 0.0 | 0.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.606e-05 | 2.606e-05 | 2.606e-05 | 0.0 | 17.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.485e-05 | | | 16.79 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: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 527 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (3.50396571526282, 0.0, 0.0) Angstrom Relaxed b = (-1.04656005609135e-16, 3.50396571526282, 0.0) Angstrom Relaxed c = (-8.71998109171346e-17, 3.20863588750875e-17, 3.50396571526282) Angstrom Energy per atom = -1.90504337127374 eV/atom ====================================== 3.50396571526282 3.50396571526282 3.50396571526282 -1.04656005609135e-16 -8.71998109171346e-17 3.20863588750875e-17 -1.90504337127374 System init for write_data ... Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Total wall time: 0:00:00 sym.txt Found 1 input files LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0