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 = (-1.9015 -1.9015 -1.9015) to (1.9015 1.9015 1.9015) 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 = (-1.9015 -1.9015 -1.9015) to (1.9015 1.9015 1.9015) 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 = (-1.8919925 -1.9015 -1.9015) to (1.8919925 1.9015 1.9015) with tilt (0 0 0) triclinic box = (-1.8919925 -1.8919925 -1.9015) to (1.8919925 1.8919925 1.9015) with tilt (0 0 0) triclinic box = (-1.8919925 -1.8919925 -1.8919925) to (1.8919925 1.8919925 1.8919925) with tilt (0 0 0) triclinic box = (-1.8919925 -1.8919925 -1.8919925) to (1.8919925 1.8919925 1.8919925) with tilt (0 0 0) triclinic box = (-1.8919925 -1.8919925 -1.8919925) to (1.8919925 1.8919925 1.8919925) with tilt (0 0 0) triclinic box = (-1.8919925 -1.8919925 -1.8919925) to (1.8919925 1.8919925 1.8919925) 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 1.0784217e-14 -2.901477 12364.445 12364.445 12364.445 1.1702056e-10 1.5884802e-11 9.7804643e-11 -66.90965 12202.759 12202.759 12202.759 1.1549031e-10 1.567708e-11 9.6525678e-11 Loop time of 1.202e-06 on 1 procs for 0 steps with 4 atoms 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.202e-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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.8924679 -1.8919925 -1.8919925) to (1.8924679 1.8919925 1.8919925) with tilt (0 0 0) triclinic box = (-1.8924679 -1.8924679 -1.8919925) to (1.8924679 1.8924679 1.8919925) with tilt (0 0 0) triclinic box = (-1.8924679 -1.8924679 -1.8924679) to (1.8924679 1.8924679 1.8924679) with tilt (0 0 0) triclinic box = (-1.8924679 -1.8924679 -1.8924679) to (1.8924679 1.8924679 1.8924679) with tilt (0 0 0) triclinic box = (-1.8924679 -1.8924679 -1.8924679) to (1.8924679 1.8924679 1.8924679) with tilt (0 0 0) triclinic box = (-1.8924679 -1.8924679 -1.8924679) to (1.8924679 1.8924679 1.8924679) 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 3.6396733e-14 -2.901549 10236.327 10236.327 10236.327 -1.6861913e-10 -2.3947063e-10 1.0424813e-10 -66.911311 10102.47 10102.47 10102.47 -1.6641415e-10 -2.3633914e-10 1.0288491e-10 Loop time of 4.61e-07 on 1 procs for 0 steps with 4 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.8929433 -1.8924679 -1.8924679) to (1.8929433 1.8924679 1.8924679) with tilt (0 0 0) triclinic box = (-1.8929433 -1.8929433 -1.8924679) to (1.8929433 1.8929433 1.8924679) with tilt (0 0 0) triclinic box = (-1.8929433 -1.8929433 -1.8929433) to (1.8929433 1.8929433 1.8929433) with tilt (0 0 0) triclinic box = (-1.8929433 -1.8929433 -1.8929433) to (1.8929433 1.8929433 1.8929433) with tilt (0 0 0) triclinic box = (-1.8929433 -1.8929433 -1.8929433) to (1.8929433 1.8929433 1.8929433) with tilt (0 0 0) triclinic box = (-1.8929433 -1.8929433 -1.8929433) to (1.8929433 1.8929433 1.8929433) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.0363784e-14 -2.9016076 8121.4446 8121.4446 8121.4446 1.6286219e-11 6.2635034e-11 -4.5901263e-11 -66.91266 8015.2427 8015.2427 8015.2427 1.6073249e-11 6.1815972e-11 -4.5301024e-11 Loop time of 4.61e-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 | | 4.61e-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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.8934186 -1.8929433 -1.8929433) to (1.8934186 1.8929433 1.8929433) with tilt (0 0 0) triclinic box = (-1.8934186 -1.8934186 -1.8929433) to (1.8934186 1.8934186 1.8929433) with tilt (0 0 0) triclinic box = (-1.8934186 -1.8934186 -1.8934186) to (1.8934186 1.8934186 1.8934186) with tilt (0 0 0) triclinic box = (-1.8934186 -1.8934186 -1.8934186) to (1.8934186 1.8934186 1.8934186) with tilt (0 0 0) triclinic box = (-1.8934186 -1.8934186 -1.8934186) to (1.8934186 1.8934186 1.8934186) with tilt (0 0 0) triclinic box = (-1.8934186 -1.8934186 -1.8934186) to (1.8934186 1.8934186 1.8934186) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.4812274e-14 -2.9016527 6019.7293 6019.7293 6019.7293 -2.26021e-11 6.0487181e-11 -1.126848e-10 -66.913701 5941.0109 5941.0109 5941.0109 -2.2306538e-11 5.9696206e-11 -1.1121125e-10 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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.893894 -1.8934186 -1.8934186) to (1.893894 1.8934186 1.8934186) with tilt (0 0 0) triclinic box = (-1.893894 -1.893894 -1.8934186) to (1.893894 1.893894 1.8934186) with tilt (0 0 0) triclinic box = (-1.893894 -1.893894 -1.893894) to (1.893894 1.893894 1.893894) with tilt (0 0 0) triclinic box = (-1.893894 -1.893894 -1.893894) to (1.893894 1.893894 1.893894) with tilt (0 0 0) triclinic box = (-1.893894 -1.893894 -1.893894) to (1.893894 1.893894 1.893894) with tilt (0 0 0) triclinic box = (-1.893894 -1.893894 -1.893894) to (1.893894 1.893894 1.893894) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.8076425e-14 -2.9016844 3931.1133 3931.1133 3931.1133 1.5716302e-10 2.19976e-10 -1.3691989e-10 -66.914433 3879.7072 3879.7072 3879.7072 1.5510784e-10 2.1709944e-10 -1.3512943e-10 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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.8943694 -1.893894 -1.893894) to (1.8943694 1.893894 1.893894) with tilt (0 0 0) triclinic box = (-1.8943694 -1.8943694 -1.893894) to (1.8943694 1.8943694 1.893894) with tilt (0 0 0) triclinic box = (-1.8943694 -1.8943694 -1.8943694) to (1.8943694 1.8943694 1.8943694) with tilt (0 0 0) triclinic box = (-1.8943694 -1.8943694 -1.8943694) to (1.8943694 1.8943694 1.8943694) with tilt (0 0 0) triclinic box = (-1.8943694 -1.8943694 -1.8943694) to (1.8943694 1.8943694 1.8943694) with tilt (0 0 0) triclinic box = (-1.8943694 -1.8943694 -1.8943694) to (1.8943694 1.8943694 1.8943694) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.6439535e-14 -2.9017029 1855.5292 1855.5292 1855.5292 1.6860939e-10 7.4592414e-11 2.6965359e-11 -66.914859 1831.265 1831.265 1831.265 1.6640453e-10 7.3616988e-11 2.661274e-11 Loop time of 4.61e-07 on 1 procs for 0 steps with 4 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.8948448 -1.8943694 -1.8943694) to (1.8948448 1.8943694 1.8943694) with tilt (0 0 0) triclinic box = (-1.8948448 -1.8948448 -1.8943694) to (1.8948448 1.8948448 1.8943694) with tilt (0 0 0) triclinic box = (-1.8948448 -1.8948448 -1.8948448) to (1.8948448 1.8948448 1.8948448) with tilt (0 0 0) triclinic box = (-1.8948448 -1.8948448 -1.8948448) to (1.8948448 1.8948448 1.8948448) with tilt (0 0 0) triclinic box = (-1.8948448 -1.8948448 -1.8948448) to (1.8948448 1.8948448 1.8948448) with tilt (0 0 0) triclinic box = (-1.8948448 -1.8948448 -1.8948448) to (1.8948448 1.8948448 1.8948448) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.5967726e-14 -2.9017082 -207.09006 -207.09006 -207.09006 7.2185679e-11 2.8301401e-11 -3.6821384e-11 -66.91498 -204.382 -204.382 -204.382 7.1241727e-11 2.7931311e-11 -3.6339881e-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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.8953201 -1.8948448 -1.8948448) to (1.8953201 1.8948448 1.8948448) with tilt (0 0 0) triclinic box = (-1.8953201 -1.8953201 -1.8948448) to (1.8953201 1.8953201 1.8948448) with tilt (0 0 0) triclinic box = (-1.8953201 -1.8953201 -1.8953201) to (1.8953201 1.8953201 1.8953201) with tilt (0 0 0) triclinic box = (-1.8953201 -1.8953201 -1.8953201) to (1.8953201 1.8953201 1.8953201) with tilt (0 0 0) triclinic box = (-1.8953201 -1.8953201 -1.8953201) to (1.8953201 1.8953201 1.8953201) with tilt (0 0 0) triclinic box = (-1.8953201 -1.8953201 -1.8953201) to (1.8953201 1.8953201 1.8953201) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.7315753e-14 -2.9017003 -2256.8114 -2256.8114 -2256.8114 4.8919027e-11 -3.552467e-11 1.9073945e-12 -66.914798 -2227.2997 -2227.2997 -2227.2997 4.8279326e-11 -3.5060124e-11 1.8824521e-12 Loop time of 4.4e-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 | | 4.4e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.8957955 -1.8953201 -1.8953201) to (1.8957955 1.8953201 1.8953201) with tilt (0 0 0) triclinic box = (-1.8957955 -1.8957955 -1.8953201) to (1.8957955 1.8957955 1.8953201) with tilt (0 0 0) triclinic box = (-1.8957955 -1.8957955 -1.8957955) to (1.8957955 1.8957955 1.8957955) with tilt (0 0 0) triclinic box = (-1.8957955 -1.8957955 -1.8957955) to (1.8957955 1.8957955 1.8957955) with tilt (0 0 0) triclinic box = (-1.8957955 -1.8957955 -1.8957955) to (1.8957955 1.8957955 1.8957955) with tilt (0 0 0) triclinic box = (-1.8957955 -1.8957955 -1.8957955) to (1.8957955 1.8957955 1.8957955) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.5062622e-14 -2.9016793 -4293.7014 -4293.7014 -4293.7014 4.6390891e-11 1.0643637e-10 -8.7205411e-11 -66.914315 -4237.5538 -4237.5538 -4237.5538 4.5784249e-11 1.0504453e-10 -8.6065049e-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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.8962709 -1.8957955 -1.8957955) to (1.8962709 1.8957955 1.8957955) with tilt (0 0 0) triclinic box = (-1.8962709 -1.8962709 -1.8957955) to (1.8962709 1.8962709 1.8957955) with tilt (0 0 0) triclinic box = (-1.8962709 -1.8962709 -1.8962709) to (1.8962709 1.8962709 1.8962709) with tilt (0 0 0) triclinic box = (-1.8962709 -1.8962709 -1.8962709) to (1.8962709 1.8962709 1.8962709) with tilt (0 0 0) triclinic box = (-1.8962709 -1.8962709 -1.8962709) to (1.8962709 1.8962709 1.8962709) with tilt (0 0 0) triclinic box = (-1.8962709 -1.8962709 -1.8962709) to (1.8962709 1.8962709 1.8962709) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.5640348e-14 -2.9016453 -6317.8261 -6317.8261 -6317.8261 5.1081425e-11 3.7964603e-11 -8.1094848e-11 -66.913532 -6235.2096 -6235.2096 -6235.2096 5.0413447e-11 3.746815e-11 -8.0034392e-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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.8967463 -1.8962709 -1.8962709) to (1.8967463 1.8962709 1.8962709) with tilt (0 0 0) triclinic box = (-1.8967463 -1.8967463 -1.8962709) to (1.8967463 1.8967463 1.8962709) with tilt (0 0 0) triclinic box = (-1.8967463 -1.8967463 -1.8967463) to (1.8967463 1.8967463 1.8967463) with tilt (0 0 0) triclinic box = (-1.8967463 -1.8967463 -1.8967463) to (1.8967463 1.8967463 1.8967463) with tilt (0 0 0) triclinic box = (-1.8967463 -1.8967463 -1.8967463) to (1.8967463 1.8967463 1.8967463) with tilt (0 0 0) triclinic box = (-1.8967463 -1.8967463 -1.8967463) to (1.8967463 1.8967463 1.8967463) 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 5.0839881e-14 -2.9015984 -8329.2514 -8329.2514 -8329.2514 -6.8303904e-11 -7.355287e-11 -5.452302e-11 -66.91245 -8220.332 -8220.332 -8220.332 -6.7410712e-11 -7.2591039e-11 -5.3810037e-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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.8972216 -1.8967463 -1.8967463) to (1.8972216 1.8967463 1.8967463) with tilt (0 0 0) triclinic box = (-1.8972216 -1.8972216 -1.8967463) to (1.8972216 1.8972216 1.8967463) with tilt (0 0 0) triclinic box = (-1.8972216 -1.8972216 -1.8972216) to (1.8972216 1.8972216 1.8972216) with tilt (0 0 0) triclinic box = (-1.8972216 -1.8972216 -1.8972216) to (1.8972216 1.8972216 1.8972216) with tilt (0 0 0) triclinic box = (-1.8972216 -1.8972216 -1.8972216) to (1.8972216 1.8972216 1.8972216) with tilt (0 0 0) triclinic box = (-1.8972216 -1.8972216 -1.8972216) to (1.8972216 1.8972216 1.8972216) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 8.3076987e-14 -2.9015387 -10328.043 -10328.043 -10328.043 5.5945799e-11 1.1195999e-12 -6.790842e-11 -66.911072 -10192.986 -10192.986 -10192.986 5.5214211e-11 1.1049592e-12 -6.70204e-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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.897697 -1.8972216 -1.8972216) to (1.897697 1.8972216 1.8972216) with tilt (0 0 0) triclinic box = (-1.897697 -1.897697 -1.8972216) to (1.897697 1.897697 1.8972216) with tilt (0 0 0) triclinic box = (-1.897697 -1.897697 -1.897697) to (1.897697 1.897697 1.897697) with tilt (0 0 0) triclinic box = (-1.897697 -1.897697 -1.897697) to (1.897697 1.897697 1.897697) with tilt (0 0 0) triclinic box = (-1.897697 -1.897697 -1.897697) to (1.897697 1.897697 1.897697) with tilt (0 0 0) triclinic box = (-1.897697 -1.897697 -1.897697) to (1.897697 1.897697 1.897697) 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 9.7212015e-14 -2.9002674 -12033.267 -12033.267 -12033.267 -5.8417942e-12 -9.6431489e-11 4.6200876e-11 -66.881756 -11875.912 -11875.912 -11875.912 -5.7654026e-12 -9.517048e-11 4.559672e-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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.8981724 -1.897697 -1.897697) to (1.8981724 1.897697 1.897697) with tilt (0 0 0) triclinic box = (-1.8981724 -1.8981724 -1.897697) to (1.8981724 1.8981724 1.897697) with tilt (0 0 0) triclinic box = (-1.8981724 -1.8981724 -1.8981724) to (1.8981724 1.8981724 1.8981724) with tilt (0 0 0) triclinic box = (-1.8981724 -1.8981724 -1.8981724) to (1.8981724 1.8981724 1.8981724) with tilt (0 0 0) triclinic box = (-1.8981724 -1.8981724 -1.8981724) to (1.8981724 1.8981724 1.8981724) with tilt (0 0 0) triclinic box = (-1.8981724 -1.8981724 -1.8981724) to (1.8981724 1.8981724 1.8981724) 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 1.260598e-13 -2.9001839 -14007.619 -14007.619 -14007.619 9.5634337e-12 7.446658e-11 -1.4600124e-10 -66.87983 -13824.445 -13824.445 -13824.445 9.4383752e-12 7.3492801e-11 -1.4409202e-10 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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.8986478 -1.8981724 -1.8981724) to (1.8986478 1.8981724 1.8981724) with tilt (0 0 0) triclinic box = (-1.8986478 -1.8986478 -1.8981724) to (1.8986478 1.8986478 1.8981724) with tilt (0 0 0) triclinic box = (-1.8986478 -1.8986478 -1.8986478) to (1.8986478 1.8986478 1.8986478) with tilt (0 0 0) triclinic box = (-1.8986478 -1.8986478 -1.8986478) to (1.8986478 1.8986478 1.8986478) with tilt (0 0 0) triclinic box = (-1.8986478 -1.8986478 -1.8986478) to (1.8986478 1.8986478 1.8986478) with tilt (0 0 0) triclinic box = (-1.8986478 -1.8986478 -1.8986478) to (1.8986478 1.8986478 1.8986478) 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 1.3066235e-13 -2.9000877 -15969.529 -15969.529 -15969.529 -1.2706084e-12 1.6704346e-10 -2.0947375e-10 -66.877613 -15760.7 -15760.7 -15760.7 -1.253993e-12 1.6485908e-10 -2.0673452e-10 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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.8991231 -1.8986478 -1.8986478) to (1.8991231 1.8986478 1.8986478) with tilt (0 0 0) triclinic box = (-1.8991231 -1.8991231 -1.8986478) to (1.8991231 1.8991231 1.8986478) with tilt (0 0 0) triclinic box = (-1.8991231 -1.8991231 -1.8991231) to (1.8991231 1.8991231 1.8991231) with tilt (0 0 0) triclinic box = (-1.8991231 -1.8991231 -1.8991231) to (1.8991231 1.8991231 1.8991231) with tilt (0 0 0) triclinic box = (-1.8991231 -1.8991231 -1.8991231) to (1.8991231 1.8991231 1.8991231) with tilt (0 0 0) triclinic box = (-1.8991231 -1.8991231 -1.8991231) to (1.8991231 1.8991231 1.8991231) 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 1.2579019e-13 -2.899979 -17919.063 -17919.063 -17919.063 8.6511367e-12 4.51203e-11 -6.2483059e-11 -66.875104 -17684.74 -17684.74 -17684.74 8.5380081e-12 4.4530274e-11 -6.1665985e-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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.8995985 -1.8991231 -1.8991231) to (1.8995985 1.8991231 1.8991231) with tilt (0 0 0) triclinic box = (-1.8995985 -1.8995985 -1.8991231) to (1.8995985 1.8995985 1.8991231) with tilt (0 0 0) triclinic box = (-1.8995985 -1.8995985 -1.8995985) to (1.8995985 1.8995985 1.8995985) with tilt (0 0 0) triclinic box = (-1.8995985 -1.8995985 -1.8995985) to (1.8995985 1.8995985 1.8995985) with tilt (0 0 0) triclinic box = (-1.8995985 -1.8995985 -1.8995985) to (1.8995985 1.8995985 1.8995985) with tilt (0 0 0) triclinic box = (-1.8995985 -1.8995985 -1.8995985) to (1.8995985 1.8995985 1.8995985) 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 1.1955075e-13 -2.8998577 -19856.284 -19856.284 -19856.284 -1.516277e-10 -1.5787505e-10 -2.0547581e-11 -66.872307 -19596.628 -19596.628 -19596.628 -1.496449e-10 -1.5581056e-10 -2.0278886e-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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9000739 -1.8995985 -1.8995985) to (1.9000739 1.8995985 1.8995985) with tilt (0 0 0) triclinic box = (-1.9000739 -1.9000739 -1.8995985) to (1.9000739 1.9000739 1.8995985) with tilt (0 0 0) triclinic box = (-1.9000739 -1.9000739 -1.9000739) to (1.9000739 1.9000739 1.9000739) with tilt (0 0 0) triclinic box = (-1.9000739 -1.9000739 -1.9000739) to (1.9000739 1.9000739 1.9000739) with tilt (0 0 0) triclinic box = (-1.9000739 -1.9000739 -1.9000739) to (1.9000739 1.9000739 1.9000739) with tilt (0 0 0) triclinic box = (-1.9000739 -1.9000739 -1.9000739) to (1.9000739 1.9000739 1.9000739) 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 1.350338e-13 -2.8997239 -21781.255 -21781.255 -21781.255 -1.1642268e-10 -9.6541134e-11 -2.6442105e-11 -66.869222 -21496.428 -21496.428 -21496.428 -1.1490025e-10 -9.5278691e-11 -2.6096328e-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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9005493 -1.9000739 -1.9000739) to (1.9005493 1.9000739 1.9000739) with tilt (0 0 0) triclinic box = (-1.9005493 -1.9005493 -1.9000739) to (1.9005493 1.9005493 1.9000739) with tilt (0 0 0) triclinic box = (-1.9005493 -1.9005493 -1.9005493) to (1.9005493 1.9005493 1.9005493) with tilt (0 0 0) triclinic box = (-1.9005493 -1.9005493 -1.9005493) to (1.9005493 1.9005493 1.9005493) with tilt (0 0 0) triclinic box = (-1.9005493 -1.9005493 -1.9005493) to (1.9005493 1.9005493 1.9005493) with tilt (0 0 0) triclinic box = (-1.9005493 -1.9005493 -1.9005493) to (1.9005493 1.9005493 1.9005493) 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 1.6911963e-13 -2.8995777 -23694.041 -23694.041 -23694.041 1.9950842e-10 1.4660079e-10 3.4564013e-11 -66.865851 -23384.2 -23384.2 -23384.2 1.968995e-10 1.4468373e-10 3.4112029e-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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9010246 -1.9005493 -1.9005493) to (1.9010246 1.9005493 1.9005493) with tilt (0 0 0) triclinic box = (-1.9010246 -1.9010246 -1.9005493) to (1.9010246 1.9010246 1.9005493) with tilt (0 0 0) triclinic box = (-1.9010246 -1.9010246 -1.9010246) to (1.9010246 1.9010246 1.9010246) with tilt (0 0 0) triclinic box = (-1.9010246 -1.9010246 -1.9010246) to (1.9010246 1.9010246 1.9010246) with tilt (0 0 0) triclinic box = (-1.9010246 -1.9010246 -1.9010246) to (1.9010246 1.9010246 1.9010246) with tilt (0 0 0) triclinic box = (-1.9010246 -1.9010246 -1.9010246) to (1.9010246 1.9010246 1.9010246) 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 1.5425282e-13 -2.8994192 -25594.703 -25594.703 -25594.703 6.8056485e-12 -3.7279209e-12 5.9909881e-12 -66.862195 -25260.008 -25260.008 -25260.008 6.7166528e-12 -3.6791718e-12 5.9126456e-12 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9015 -1.9010246 -1.9010246) to (1.9015 1.9010246 1.9010246) with tilt (0 0 0) triclinic box = (-1.9015 -1.9015 -1.9010246) to (1.9015 1.9015 1.9010246) with tilt (0 0 0) triclinic box = (-1.9015 -1.9015 -1.9015) to (1.9015 1.9015 1.9015) with tilt (0 0 0) triclinic box = (-1.9015 -1.9015 -1.9015) to (1.9015 1.9015 1.9015) with tilt (0 0 0) triclinic box = (-1.9015 -1.9015 -1.9015) to (1.9015 1.9015 1.9015) with tilt (0 0 0) triclinic box = (-1.9015 -1.9015 -1.9015) to (1.9015 1.9015 1.9015) 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 1.6700131e-13 -2.8992484 -27483.305 -27483.305 -27483.305 1.3088777e-10 1.1917444e-10 -2.7850792e-12 -66.858257 -27123.914 -27123.914 -27123.914 1.2917618e-10 1.1761603e-10 -2.7486595e-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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9019754 -1.9015 -1.9015) to (1.9019754 1.9015 1.9015) with tilt (0 0 0) triclinic box = (-1.9019754 -1.9019754 -1.9015) to (1.9019754 1.9019754 1.9015) with tilt (0 0 0) triclinic box = (-1.9019754 -1.9019754 -1.9019754) to (1.9019754 1.9019754 1.9019754) with tilt (0 0 0) triclinic box = (-1.9019754 -1.9019754 -1.9019754) to (1.9019754 1.9019754 1.9019754) with tilt (0 0 0) triclinic box = (-1.9019754 -1.9019754 -1.9019754) to (1.9019754 1.9019754 1.9019754) with tilt (0 0 0) triclinic box = (-1.9019754 -1.9019754 -1.9019754) to (1.9019754 1.9019754 1.9019754) 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 1.5328994e-13 -2.8990654 -29359.909 -29359.909 -29359.909 -8.4431275e-12 8.2920446e-12 8.8350673e-11 -66.854037 -28975.978 -28975.978 -28975.978 -8.332719e-12 8.1836117e-12 8.7195335e-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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9024507 -1.9019754 -1.9019754) to (1.9024507 1.9019754 1.9019754) with tilt (0 0 0) triclinic box = (-1.9024507 -1.9024507 -1.9019754) to (1.9024507 1.9024507 1.9019754) with tilt (0 0 0) triclinic box = (-1.9024507 -1.9024507 -1.9024507) to (1.9024507 1.9024507 1.9024507) with tilt (0 0 0) triclinic box = (-1.9024507 -1.9024507 -1.9024507) to (1.9024507 1.9024507 1.9024507) with tilt (0 0 0) triclinic box = (-1.9024507 -1.9024507 -1.9024507) to (1.9024507 1.9024507 1.9024507) with tilt (0 0 0) triclinic box = (-1.9024507 -1.9024507 -1.9024507) to (1.9024507 1.9024507 1.9024507) 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 1.1323428e-13 -2.8988703 -31224.577 -31224.577 -31224.577 1.5820969e-10 1.5086578e-10 9.9836924e-11 -66.849537 -30816.262 -30816.262 -30816.262 1.5614082e-10 1.4889295e-10 9.8531383e-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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9029261 -1.9024507 -1.9024507) to (1.9029261 1.9024507 1.9024507) with tilt (0 0 0) triclinic box = (-1.9029261 -1.9029261 -1.9024507) to (1.9029261 1.9029261 1.9024507) with tilt (0 0 0) triclinic box = (-1.9029261 -1.9029261 -1.9029261) to (1.9029261 1.9029261 1.9029261) with tilt (0 0 0) triclinic box = (-1.9029261 -1.9029261 -1.9029261) to (1.9029261 1.9029261 1.9029261) with tilt (0 0 0) triclinic box = (-1.9029261 -1.9029261 -1.9029261) to (1.9029261 1.9029261 1.9029261) with tilt (0 0 0) triclinic box = (-1.9029261 -1.9029261 -1.9029261) to (1.9029261 1.9029261 1.9029261) 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 1.2317117e-13 -2.898663 -33077.371 -33077.371 -33077.371 1.134458e-10 1.7602887e-10 -6.614515e-11 -66.844758 -32644.827 -32644.827 -32644.827 1.119623e-10 1.7372699e-10 -6.5280188e-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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9034015 -1.9029261 -1.9029261) to (1.9034015 1.9029261 1.9029261) with tilt (0 0 0) triclinic box = (-1.9034015 -1.9034015 -1.9029261) to (1.9034015 1.9034015 1.9029261) with tilt (0 0 0) triclinic box = (-1.9034015 -1.9034015 -1.9034015) to (1.9034015 1.9034015 1.9034015) with tilt (0 0 0) triclinic box = (-1.9034015 -1.9034015 -1.9034015) to (1.9034015 1.9034015 1.9034015) with tilt (0 0 0) triclinic box = (-1.9034015 -1.9034015 -1.9034015) to (1.9034015 1.9034015 1.9034015) with tilt (0 0 0) triclinic box = (-1.9034015 -1.9034015 -1.9034015) to (1.9034015 1.9034015 1.9034015) 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 1.6357347e-13 -2.8984438 -34918.351 -34918.351 -34918.351 1.1508509e-10 1.1140388e-10 1.2007055e-11 -66.839703 -34461.733 -34461.733 -34461.733 1.1358015e-10 1.0994709e-10 1.1850042e-11 Loop time of 4.71e-07 on 1 procs for 0 steps with 4 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9038769 -1.9034015 -1.9034015) to (1.9038769 1.9034015 1.9034015) with tilt (0 0 0) triclinic box = (-1.9038769 -1.9038769 -1.9034015) to (1.9038769 1.9038769 1.9034015) with tilt (0 0 0) triclinic box = (-1.9038769 -1.9038769 -1.9038769) to (1.9038769 1.9038769 1.9038769) with tilt (0 0 0) triclinic box = (-1.9038769 -1.9038769 -1.9038769) to (1.9038769 1.9038769 1.9038769) with tilt (0 0 0) triclinic box = (-1.9038769 -1.9038769 -1.9038769) to (1.9038769 1.9038769 1.9038769) with tilt (0 0 0) triclinic box = (-1.9038769 -1.9038769 -1.9038769) to (1.9038769 1.9038769 1.9038769) 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 1.7782404e-13 -2.8982126 -36747.58 -36747.58 -36747.58 1.085256e-10 1.1248621e-10 9.3347375e-12 -66.834372 -36267.041 -36267.041 -36267.041 1.0710644e-10 1.1101525e-10 9.2126697e-12 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9043523 -1.9038769 -1.9038769) to (1.9043523 1.9038769 1.9038769) with tilt (0 0 0) triclinic box = (-1.9043523 -1.9043523 -1.9038769) to (1.9043523 1.9043523 1.9038769) with tilt (0 0 0) triclinic box = (-1.9043523 -1.9043523 -1.9043523) to (1.9043523 1.9043523 1.9043523) with tilt (0 0 0) triclinic box = (-1.9043523 -1.9043523 -1.9043523) to (1.9043523 1.9043523 1.9043523) with tilt (0 0 0) triclinic box = (-1.9043523 -1.9043523 -1.9043523) to (1.9043523 1.9043523 1.9043523) with tilt (0 0 0) triclinic box = (-1.9043523 -1.9043523 -1.9043523) to (1.9043523 1.9043523 1.9043523) 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 2.0505419e-13 -2.8979696 -38565.117 -38565.117 -38565.117 4.6499133e-11 3.0844178e-11 2.1596051e-11 -66.828767 -38060.811 -38060.811 -38060.811 4.5891076e-11 3.0440836e-11 2.1313645e-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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9048276 -1.9043523 -1.9043523) to (1.9048276 1.9043523 1.9043523) with tilt (0 0 0) triclinic box = (-1.9048276 -1.9048276 -1.9043523) to (1.9048276 1.9048276 1.9043523) with tilt (0 0 0) triclinic box = (-1.9048276 -1.9048276 -1.9048276) to (1.9048276 1.9048276 1.9048276) with tilt (0 0 0) triclinic box = (-1.9048276 -1.9048276 -1.9048276) to (1.9048276 1.9048276 1.9048276) with tilt (0 0 0) triclinic box = (-1.9048276 -1.9048276 -1.9048276) to (1.9048276 1.9048276 1.9048276) with tilt (0 0 0) triclinic box = (-1.9048276 -1.9048276 -1.9048276) to (1.9048276 1.9048276 1.9048276) 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 2.1826485e-13 -2.8977147 -40371.023 -40371.023 -40371.023 4.5037658e-11 1.9912349e-11 3.1890276e-11 -66.822889 -39843.102 -39843.102 -39843.102 4.4448712e-11 1.9651961e-11 3.1473255e-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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.905303 -1.9048276 -1.9048276) to (1.905303 1.9048276 1.9048276) with tilt (0 0 0) triclinic box = (-1.905303 -1.905303 -1.9048276) to (1.905303 1.905303 1.9048276) with tilt (0 0 0) triclinic box = (-1.905303 -1.905303 -1.905303) to (1.905303 1.905303 1.905303) with tilt (0 0 0) triclinic box = (-1.905303 -1.905303 -1.905303) to (1.905303 1.905303 1.905303) with tilt (0 0 0) triclinic box = (-1.905303 -1.905303 -1.905303) to (1.905303 1.905303 1.905303) with tilt (0 0 0) triclinic box = (-1.905303 -1.905303 -1.905303) to (1.905303 1.905303 1.905303) 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 2.2404211e-13 -2.8974481 -42165.359 -42165.359 -42165.359 -6.410311e-12 -1.9920319e-11 8.3519186e-11 -66.81674 -41613.974 -41613.974 -41613.974 -6.3264851e-12 -1.9659826e-11 8.2427028e-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: 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 = (-1.9057784 -1.905303 -1.905303) to (1.9057784 1.905303 1.905303) with tilt (0 0 0) triclinic box = (-1.9057784 -1.9057784 -1.905303) to (1.9057784 1.9057784 1.905303) with tilt (0 0 0) triclinic box = (-1.9057784 -1.9057784 -1.9057784) to (1.9057784 1.9057784 1.9057784) with tilt (0 0 0) triclinic box = (-1.9057784 -1.9057784 -1.9057784) to (1.9057784 1.9057784 1.9057784) with tilt (0 0 0) triclinic box = (-1.9057784 -1.9057784 -1.9057784) to (1.9057784 1.9057784 1.9057784) with tilt (0 0 0) triclinic box = (-1.9057784 -1.9057784 -1.9057784) to (1.9057784 1.9057784 1.9057784) 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 2.1984397e-13 -2.8971697 -43948.185 -43948.185 -43948.185 -4.1980828e-11 -1.1192784e-11 -5.6154364e-12 -66.810322 -43373.486 -43373.486 -43373.486 -4.1431856e-11 -1.1046419e-11 -5.5420048e-12 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = (-1.9062537 -1.9057784 -1.9057784) to (1.9062537 1.9057784 1.9057784) with tilt (0 0 0) triclinic box = (-1.9062537 -1.9062537 -1.9057784) to (1.9062537 1.9062537 1.9057784) with tilt (0 0 0) triclinic box = (-1.9062537 -1.9062537 -1.9062537) to (1.9062537 1.9062537 1.9062537) with tilt (0 0 0) triclinic box = (-1.9062537 -1.9062537 -1.9062537) to (1.9062537 1.9062537 1.9062537) with tilt (0 0 0) triclinic box = (-1.9062537 -1.9062537 -1.9062537) to (1.9062537 1.9062537 1.9062537) with tilt (0 0 0) triclinic box = (-1.9062537 -1.9062537 -1.9062537) to (1.9062537 1.9062537 1.9062537) 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 2.2366659e-13 -2.8968798 -45719.559 -45719.559 -45719.559 -1.3440869e-10 -1.0296619e-10 -5.5372899e-12 -66.803635 -45121.697 -45121.697 -45121.697 -1.3265106e-10 -1.0161973e-10 -5.4648802e-12 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = (-1.9067291 -1.9062537 -1.9062537) to (1.9067291 1.9062537 1.9062537) with tilt (0 0 0) triclinic box = (-1.9067291 -1.9067291 -1.9062537) to (1.9067291 1.9067291 1.9062537) with tilt (0 0 0) triclinic box = (-1.9067291 -1.9067291 -1.9067291) to (1.9067291 1.9067291 1.9067291) with tilt (0 0 0) triclinic box = (-1.9067291 -1.9067291 -1.9067291) to (1.9067291 1.9067291 1.9067291) with tilt (0 0 0) triclinic box = (-1.9067291 -1.9067291 -1.9067291) to (1.9067291 1.9067291 1.9067291) with tilt (0 0 0) triclinic box = (-1.9067291 -1.9067291 -1.9067291) to (1.9067291 1.9067291 1.9067291) 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 2.5084859e-13 -2.8965782 -47479.542 -47479.542 -47479.542 -9.1647947e-11 -6.2741262e-11 -4.278737e-11 -66.796681 -46858.665 -46858.665 -46858.665 -9.0449491e-11 -6.1920812e-11 -4.2227851e-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: 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 = (-1.9072045 -1.9067291 -1.9067291) to (1.9072045 1.9067291 1.9067291) with tilt (0 0 0) triclinic box = (-1.9072045 -1.9072045 -1.9067291) to (1.9072045 1.9072045 1.9067291) with tilt (0 0 0) triclinic box = (-1.9072045 -1.9072045 -1.9072045) to (1.9072045 1.9072045 1.9072045) with tilt (0 0 0) triclinic box = (-1.9072045 -1.9072045 -1.9072045) to (1.9072045 1.9072045 1.9072045) with tilt (0 0 0) triclinic box = (-1.9072045 -1.9072045 -1.9072045) to (1.9072045 1.9072045 1.9072045) with tilt (0 0 0) triclinic box = (-1.9072045 -1.9072045 -1.9072045) to (1.9072045 1.9072045 1.9072045) 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 2.6794928e-13 -2.8962652 -49228.192 -49228.192 -49228.192 -1.0662786e-10 -9.932787e-11 6.7473068e-11 -66.789462 -48584.448 -48584.448 -48584.448 -1.0523352e-10 -9.8028986e-11 6.6590741e-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: 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 = (-1.9076799 -1.9072045 -1.9072045) to (1.9076799 1.9072045 1.9072045) with tilt (0 0 0) triclinic box = (-1.9076799 -1.9076799 -1.9072045) to (1.9076799 1.9076799 1.9072045) with tilt (0 0 0) triclinic box = (-1.9076799 -1.9076799 -1.9076799) to (1.9076799 1.9076799 1.9076799) with tilt (0 0 0) triclinic box = (-1.9076799 -1.9076799 -1.9076799) to (1.9076799 1.9076799 1.9076799) with tilt (0 0 0) triclinic box = (-1.9076799 -1.9076799 -1.9076799) to (1.9076799 1.9076799 1.9076799) with tilt (0 0 0) triclinic box = (-1.9076799 -1.9076799 -1.9076799) to (1.9076799 1.9076799 1.9076799) 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 2.9294556e-13 -2.8959407 -50965.568 -50965.568 -50965.568 -7.9462474e-11 -8.2034495e-11 1.6147147e-11 -66.781979 -50299.104 -50299.104 -50299.104 -7.8423364e-11 -8.0961752e-11 1.5935995e-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: 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 = (-1.9081553 -1.9076799 -1.9076799) to (1.9081553 1.9076799 1.9076799) with tilt (0 0 0) triclinic box = (-1.9081553 -1.9081553 -1.9076799) to (1.9081553 1.9081553 1.9076799) with tilt (0 0 0) triclinic box = (-1.9081553 -1.9081553 -1.9081553) to (1.9081553 1.9081553 1.9081553) with tilt (0 0 0) triclinic box = (-1.9081553 -1.9081553 -1.9081553) to (1.9081553 1.9081553 1.9081553) with tilt (0 0 0) triclinic box = (-1.9081553 -1.9081553 -1.9081553) to (1.9081553 1.9081553 1.9081553) with tilt (0 0 0) triclinic box = (-1.9081553 -1.9081553 -1.9081553) to (1.9081553 1.9081553 1.9081553) 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 3.331938e-13 -2.8956048 -52691.728 -52691.728 -52691.728 4.1524363e-11 9.1038205e-11 -4.6659682e-11 -66.774234 -52002.692 -52002.692 -52002.692 4.098136e-11 8.9847723e-11 -4.6049526e-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: 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 = (-1.9086306 -1.9081553 -1.9081553) to (1.9086306 1.9081553 1.9081553) with tilt (0 0 0) triclinic box = (-1.9086306 -1.9086306 -1.9081553) to (1.9086306 1.9086306 1.9081553) with tilt (0 0 0) triclinic box = (-1.9086306 -1.9086306 -1.9086306) to (1.9086306 1.9086306 1.9086306) with tilt (0 0 0) triclinic box = (-1.9086306 -1.9086306 -1.9086306) to (1.9086306 1.9086306 1.9086306) with tilt (0 0 0) triclinic box = (-1.9086306 -1.9086306 -1.9086306) to (1.9086306 1.9086306 1.9086306) with tilt (0 0 0) triclinic box = (-1.9086306 -1.9086306 -1.9086306) to (1.9086306 1.9086306 1.9086306) 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 3.4232186e-13 -2.8952576 -54406.73 -54406.73 -54406.73 -2.2473164e-10 -1.9891714e-10 -5.2739487e-12 -66.766227 -53695.268 -53695.268 -53695.268 -2.2179289e-10 -1.9631595e-10 -5.2049827e-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: 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 = (-1.909106 -1.9086306 -1.9086306) to (1.909106 1.9086306 1.9086306) with tilt (0 0 0) triclinic box = (-1.909106 -1.909106 -1.9086306) to (1.909106 1.909106 1.9086306) with tilt (0 0 0) triclinic box = (-1.909106 -1.909106 -1.909106) to (1.909106 1.909106 1.909106) with tilt (0 0 0) triclinic box = (-1.909106 -1.909106 -1.909106) to (1.909106 1.909106 1.909106) with tilt (0 0 0) triclinic box = (-1.909106 -1.909106 -1.909106) to (1.909106 1.909106 1.909106) with tilt (0 0 0) triclinic box = (-1.909106 -1.909106 -1.909106) to (1.909106 1.909106 1.909106) 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 3.4644298e-13 -2.8948992 -56110.633 -56110.633 -56110.633 4.4790755e-11 5.033574e-11 -1.9534113e-11 -66.757961 -55376.889 -55376.889 -55376.889 4.4205038e-11 4.9677513e-11 -1.927867e-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: 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 = (-1.9095814 -1.909106 -1.909106) to (1.9095814 1.909106 1.909106) with tilt (0 0 0) triclinic box = (-1.9095814 -1.9095814 -1.909106) to (1.9095814 1.9095814 1.909106) with tilt (0 0 0) triclinic box = (-1.9095814 -1.9095814 -1.9095814) to (1.9095814 1.9095814 1.9095814) with tilt (0 0 0) triclinic box = (-1.9095814 -1.9095814 -1.9095814) to (1.9095814 1.9095814 1.9095814) with tilt (0 0 0) triclinic box = (-1.9095814 -1.9095814 -1.9095814) to (1.9095814 1.9095814 1.9095814) with tilt (0 0 0) triclinic box = (-1.9095814 -1.9095814 -1.9095814) to (1.9095814 1.9095814 1.9095814) 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 3.1308893e-13 -2.8945295 -57803.493 -57803.493 -57803.493 -4.4611813e-11 -5.3652738e-11 1.0634703e-10 -66.749437 -57047.613 -57047.613 -57047.613 -4.4028437e-11 -5.2951136e-11 1.0495635e-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: 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 = (-1.9100567 -1.9095814 -1.9095814) to (1.9100567 1.9095814 1.9095814) with tilt (0 0 0) triclinic box = (-1.9100567 -1.9100567 -1.9095814) to (1.9100567 1.9100567 1.9095814) with tilt (0 0 0) triclinic box = (-1.9100567 -1.9100567 -1.9100567) to (1.9100567 1.9100567 1.9100567) with tilt (0 0 0) triclinic box = (-1.9100567 -1.9100567 -1.9100567) to (1.9100567 1.9100567 1.9100567) with tilt (0 0 0) triclinic box = (-1.9100567 -1.9100567 -1.9100567) to (1.9100567 1.9100567 1.9100567) with tilt (0 0 0) triclinic box = (-1.9100567 -1.9100567 -1.9100567) to (1.9100567 1.9100567 1.9100567) 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 2.8404858e-13 -2.8941487 -59485.369 -59485.369 -59485.369 5.9893104e-11 2.4591985e-11 8.3844076e-11 -66.740655 -58707.495 -58707.495 -58707.495 5.9109898e-11 2.4270402e-11 8.2747669e-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: 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 = (-1.9105321 -1.9100567 -1.9100567) to (1.9105321 1.9100567 1.9100567) with tilt (0 0 0) triclinic box = (-1.9105321 -1.9105321 -1.9100567) to (1.9105321 1.9105321 1.9100567) with tilt (0 0 0) triclinic box = (-1.9105321 -1.9105321 -1.9105321) to (1.9105321 1.9105321 1.9105321) with tilt (0 0 0) triclinic box = (-1.9105321 -1.9105321 -1.9105321) to (1.9105321 1.9105321 1.9105321) with tilt (0 0 0) triclinic box = (-1.9105321 -1.9105321 -1.9105321) to (1.9105321 1.9105321 1.9105321) with tilt (0 0 0) triclinic box = (-1.9105321 -1.9105321 -1.9105321) to (1.9105321 1.9105321 1.9105321) 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 2.4322261e-13 -2.8937568 -61156.316 -61156.316 -61156.316 -4.3541237e-12 -1.372883e-12 5.8864382e-11 -66.731618 -60356.592 -60356.592 -60356.592 -4.297186e-12 -1.3549301e-12 5.8094628e-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: 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 = (-1.9110075 -1.9105321 -1.9105321) to (1.9110075 1.9105321 1.9105321) with tilt (0 0 0) triclinic box = (-1.9110075 -1.9110075 -1.9105321) to (1.9110075 1.9110075 1.9105321) with tilt (0 0 0) triclinic box = (-1.9110075 -1.9110075 -1.9110075) to (1.9110075 1.9110075 1.9110075) with tilt (0 0 0) triclinic box = (-1.9110075 -1.9110075 -1.9110075) to (1.9110075 1.9110075 1.9110075) with tilt (0 0 0) triclinic box = (-1.9110075 -1.9110075 -1.9110075) to (1.9110075 1.9110075 1.9110075) with tilt (0 0 0) triclinic box = (-1.9110075 -1.9110075 -1.9110075) to (1.9110075 1.9110075 1.9110075) 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 2.2616044e-13 -2.8933539 -62816.393 -62816.393 -62816.393 7.6310313e-13 7.2500194e-12 4.4685247e-11 -66.722327 -61994.959 -61994.959 -61994.959 7.5312423e-13 7.1552129e-12 4.410091e-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: 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 204.38199789854593291 found at scale 0.9965000000000000524 at step number -14 Changing box ... triclinic box = (-1.8948448 -1.9110075 -1.9110075) to (1.8948448 1.9110075 1.9110075) with tilt (0 0 0) triclinic box = (-1.8948448 -1.8948448 -1.9110075) to (1.8948448 1.8948448 1.9110075) with tilt (0 0 0) triclinic box = (-1.8948448 -1.8948448 -1.8948448) to (1.8948448 1.8948448 1.8948448) with tilt (0 0 0) triclinic box = (-1.8948448 -1.8948448 -1.8948448) to (1.8948448 1.8948448 1.8948448) with tilt (0 0 0) triclinic box = (-1.8948448 -1.8948448 -1.8948448) to (1.8948448 1.8948448 1.8948448) with tilt (0 0 0) triclinic box = (-1.8948448 -1.8948448 -1.8948448) to (1.8948448 1.8948448 1.8948448) with tilt (0 0 0) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 0 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 7.152 | 7.152 | 7.152 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -2.9017082 -207.09006 -207.09006 -207.09006 7.6320003e-12 -1.6505183e-11 -3.5457301e-11 -66.91498 -204.382 -204.382 -204.382 7.5321986e-12 -1.6289349e-11 -3.4993635e-11 2 0 -2.9017082 -0.00017055594 -0.00017055566 -0.00017055587 -1.3908279e-10 -7.361513e-11 8.0872336e-11 -66.914982 -0.00016832563 -0.00016832535 -0.00016832556 -1.3726404e-10 -7.2652485e-11 7.981479e-11 Loop time of 0.000315402 on 1 procs for 2 steps with 4 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -66.9149801255414 -66.9149816623758 -66.9149816623764 Force two-norm initial, final = 0.28098947 2.3140642e-07 Force max component initial, final = 0.16222935 1.3360265e-07 Final line search alpha, max atom move = 0.78541548 1.0493359e-07 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0001473 | 0.0001473 | 0.0001473 | 0.0 | 46.70 Bond | 9.01e-07 | 9.01e-07 | 9.01e-07 | 0.0 | 0.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.3711e-05 | 4.3711e-05 | 4.3711e-05 | 0.0 | 13.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9e-07 | 4.9e-07 | 4.9e-07 | 0.0 | 0.16 Other | | 0.000123 | | | 39.00 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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 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 2.8329753e-13 -2.9017082 -0.00017055588 -0.00017055548 -0.00017055562 1.334677e-11 -1.027569e-11 -2.8324585e-11 -66.914982 -0.00016832557 -0.00016832517 -0.00016832531 1.3172238e-11 -1.0141317e-11 -2.7954192e-11 3 2.8347085e-13 -2.9017082 -0.00017055587 -0.00017055552 -0.00017055569 -3.3091486e-12 -1.7377875e-11 -3.4618445e-11 -66.914982 -0.00016832556 -0.00016832521 -0.00016832538 -3.2658757e-12 -1.7150629e-11 -3.4165748e-11 Loop time of 0.000142127 on 1 procs for 1 steps with 4 atoms 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -66.9149816623764 -66.9149816623764 -66.9149816623764 Force two-norm initial, final = 1.3368406e-11 1.3370525e-11 Force max component initial, final = 6.5329964e-12 6.5369932e-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 | 8.9699e-05 | 8.9699e-05 | 8.9699e-05 | 0.0 | 63.11 Bond | 6.9e-07 | 6.9e-07 | 6.9e-07 | 0.0 | 0.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.6069e-05 | 2.6069e-05 | 2.6069e-05 | 0.0 | 18.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.567e-05 | | | 18.06 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: 1772 ave 1772 max 1772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1772 Ave neighs/atom = 443 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (3.78959377368599, 0.0, 0.0) Angstrom Relaxed b = (3.35744198357996e-17, 3.78959377368599, 0.0) Angstrom Relaxed c = (-4.07061665161937e-17, 8.46881361300836e-17, 3.78959377368599) Angstrom Energy per atom = -2.90170821731358 eV/atom ====================================== 3.78959377368599 3.78959377368599 3.78959377368599 3.35744198357996e-17 -4.07061665161937e-17 8.46881361300836e-17 -2.90170821731358 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