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 = (-1.945 -1.945 -1.945) to (1.945 1.945 1.945) 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 = (-1.945 -1.945 -1.945) to (1.945 1.945 1.945) 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 = (-1.935275 -1.945 -1.945) to (1.935275 1.945 1.945) with tilt (0 0 0) triclinic box = (-1.935275 -1.935275 -1.945) to (1.935275 1.935275 1.945) with tilt (0 0 0) triclinic box = (-1.935275 -1.935275 -1.935275) to (1.935275 1.935275 1.935275) with tilt (0 0 0) triclinic box = (-1.935275 -1.935275 -1.935275) to (1.935275 1.935275 1.935275) with tilt (0 0 0) triclinic box = (-1.935275 -1.935275 -1.935275) to (1.935275 1.935275 1.935275) with tilt (0 0 0) triclinic box = (-1.935275 -1.935275 -1.935275) to (1.935275 1.935275 1.935275) 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 8.9162367e-15 -2.0814572 -1235.5833 -1235.5833 -1235.5833 3.0534928e-11 6.4665685e-11 7.0711043e-12 -47.999543 -1219.4259 -1219.4259 -1219.4259 3.0135631e-11 6.3820069e-11 6.9786373e-12 Loop time of 1.383e-06 on 1 procs for 0 steps with 4 atoms 72.3% 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 | | 1.383e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9357613 -1.935275 -1.935275) to (1.9357613 1.935275 1.935275) with tilt (0 0 0) triclinic box = (-1.9357613 -1.9357613 -1.935275) to (1.9357613 1.9357613 1.935275) with tilt (0 0 0) triclinic box = (-1.9357613 -1.9357613 -1.9357613) to (1.9357613 1.9357613 1.9357613) with tilt (0 0 0) triclinic box = (-1.9357613 -1.9357613 -1.9357613) to (1.9357613 1.9357613 1.9357613) with tilt (0 0 0) triclinic box = (-1.9357613 -1.9357613 -1.9357613) to (1.9357613 1.9357613 1.9357613) with tilt (0 0 0) triclinic box = (-1.9357613 -1.9357613 -1.9357613) to (1.9357613 1.9357613 1.9357613) 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 1.3701733e-14 -2.0814452 -2267.5565 -2267.5565 -2267.5565 -9.7247896e-12 2.1786146e-11 1.5032949e-11 -47.999268 -2237.9043 -2237.9043 -2237.9043 -9.5976211e-12 2.1501254e-11 1.4836368e-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 Changing box ... triclinic box = (-1.9362475 -1.9357613 -1.9357613) to (1.9362475 1.9357613 1.9357613) with tilt (0 0 0) triclinic box = (-1.9362475 -1.9362475 -1.9357613) to (1.9362475 1.9362475 1.9357613) with tilt (0 0 0) triclinic box = (-1.9362475 -1.9362475 -1.9362475) to (1.9362475 1.9362475 1.9362475) with tilt (0 0 0) triclinic box = (-1.9362475 -1.9362475 -1.9362475) to (1.9362475 1.9362475 1.9362475) with tilt (0 0 0) triclinic box = (-1.9362475 -1.9362475 -1.9362475) to (1.9362475 1.9362475 1.9362475) with tilt (0 0 0) triclinic box = (-1.9362475 -1.9362475 -1.9362475) to (1.9362475 1.9362475 1.9362475) 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 1.910347e-14 -2.0814262 -3293.8271 -3293.8271 -3293.8271 -4.2568193e-11 -1.1630138e-10 5.4790127e-11 -47.99883 -3250.7546 -3250.7546 -3250.7546 -4.201154e-11 -1.1478054e-10 5.4073651e-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 = (-1.9367338 -1.9362475 -1.9362475) to (1.9367338 1.9362475 1.9362475) with tilt (0 0 0) triclinic box = (-1.9367338 -1.9367338 -1.9362475) to (1.9367338 1.9367338 1.9362475) with tilt (0 0 0) triclinic box = (-1.9367338 -1.9367338 -1.9367338) to (1.9367338 1.9367338 1.9367338) with tilt (0 0 0) triclinic box = (-1.9367338 -1.9367338 -1.9367338) to (1.9367338 1.9367338 1.9367338) with tilt (0 0 0) triclinic box = (-1.9367338 -1.9367338 -1.9367338) to (1.9367338 1.9367338 1.9367338) with tilt (0 0 0) triclinic box = (-1.9367338 -1.9367338 -1.9367338) to (1.9367338 1.9367338 1.9367338) 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 3.0388383e-14 -2.0814003 -4314.421 -4314.421 -4314.421 8.8671394e-11 5.4123613e-11 3.6652709e-11 -47.998231 -4258.0024 -4258.0024 -4258.0024 8.7511861e-11 5.3415853e-11 3.6173411e-11 Loop time of 3.7e-07 on 1 procs for 0 steps with 4 atoms 270.3% 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 | | 3.7e-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 = (-1.93722 -1.9367338 -1.9367338) to (1.93722 1.9367338 1.9367338) with tilt (0 0 0) triclinic box = (-1.93722 -1.93722 -1.9367338) to (1.93722 1.93722 1.9367338) with tilt (0 0 0) triclinic box = (-1.93722 -1.93722 -1.93722) to (1.93722 1.93722 1.93722) with tilt (0 0 0) triclinic box = (-1.93722 -1.93722 -1.93722) to (1.93722 1.93722 1.93722) with tilt (0 0 0) triclinic box = (-1.93722 -1.93722 -1.93722) to (1.93722 1.93722 1.93722) with tilt (0 0 0) triclinic box = (-1.93722 -1.93722 -1.93722) to (1.93722 1.93722 1.93722) 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 3.5063149e-14 -2.0813673 -5329.3638 -5329.3638 -5329.3638 3.8896831e-11 7.1059854e-11 -5.2548359e-11 -47.997471 -5259.6731 -5259.6731 -5259.6731 3.8388187e-11 7.0130623e-11 -5.1861198e-11 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 255.8% 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 | | 3.91e-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 = (-1.9377062 -1.93722 -1.93722) to (1.9377062 1.93722 1.93722) with tilt (0 0 0) triclinic box = (-1.9377062 -1.9377062 -1.93722) to (1.9377062 1.9377062 1.93722) with tilt (0 0 0) triclinic box = (-1.9377062 -1.9377062 -1.9377062) to (1.9377062 1.9377062 1.9377062) with tilt (0 0 0) triclinic box = (-1.9377062 -1.9377062 -1.9377062) to (1.9377062 1.9377062 1.9377062) with tilt (0 0 0) triclinic box = (-1.9377062 -1.9377062 -1.9377062) to (1.9377062 1.9377062 1.9377062) with tilt (0 0 0) triclinic box = (-1.9377062 -1.9377062 -1.9377062) to (1.9377062 1.9377062 1.9377062) 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 4.1557751e-14 -2.0813274 -6338.6814 -6338.6814 -6338.6814 -1.0254054e-10 -1.0933813e-10 2.2073661e-11 -47.996551 -6255.7921 -6255.7921 -6255.7921 -1.0119965e-10 -1.0790835e-10 2.178501e-11 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: 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 = (-1.9381925 -1.9377062 -1.9377062) to (1.9381925 1.9377062 1.9377062) with tilt (0 0 0) triclinic box = (-1.9381925 -1.9381925 -1.9377062) to (1.9381925 1.9381925 1.9377062) with tilt (0 0 0) triclinic box = (-1.9381925 -1.9381925 -1.9381925) to (1.9381925 1.9381925 1.9381925) with tilt (0 0 0) triclinic box = (-1.9381925 -1.9381925 -1.9381925) to (1.9381925 1.9381925 1.9381925) with tilt (0 0 0) triclinic box = (-1.9381925 -1.9381925 -1.9381925) to (1.9381925 1.9381925 1.9381925) with tilt (0 0 0) triclinic box = (-1.9381925 -1.9381925 -1.9381925) to (1.9381925 1.9381925 1.9381925) 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 4.3329444e-14 -2.0812807 -7342.3991 -7342.3991 -7342.3991 1.1205541e-10 1.5814037e-10 -8.0543416e-11 -47.995472 -7246.3845 -7246.3845 -7246.3845 1.1059009e-10 1.5607241e-10 -7.9490171e-11 Loop time of 3.9e-07 on 1 procs for 0 steps with 4 atoms 256.4% 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 | | 3.9e-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 = (-1.9386788 -1.9381925 -1.9381925) to (1.9386788 1.9381925 1.9381925) with tilt (0 0 0) triclinic box = (-1.9386788 -1.9386788 -1.9381925) to (1.9386788 1.9386788 1.9381925) with tilt (0 0 0) triclinic box = (-1.9386788 -1.9386788 -1.9386788) to (1.9386788 1.9386788 1.9386788) with tilt (0 0 0) triclinic box = (-1.9386788 -1.9386788 -1.9386788) to (1.9386788 1.9386788 1.9386788) with tilt (0 0 0) triclinic box = (-1.9386788 -1.9386788 -1.9386788) to (1.9386788 1.9386788 1.9386788) with tilt (0 0 0) triclinic box = (-1.9386788 -1.9386788 -1.9386788) to (1.9386788 1.9386788 1.9386788) 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 4.1709404e-14 -2.081227 -8340.5425 -8340.5425 -8340.5425 -6.2939882e-11 -5.2583864e-11 1.2049887e-11 -47.994235 -8231.4755 -8231.4755 -8231.4755 -6.2116834e-11 -5.1896239e-11 1.1892314e-11 Loop time of 3.81e-07 on 1 procs for 0 steps with 4 atoms 262.5% 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 | | 3.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.939165 -1.9386788 -1.9386788) to (1.939165 1.9386788 1.9386788) with tilt (0 0 0) triclinic box = (-1.939165 -1.939165 -1.9386788) to (1.939165 1.939165 1.9386788) with tilt (0 0 0) triclinic box = (-1.939165 -1.939165 -1.939165) to (1.939165 1.939165 1.939165) with tilt (0 0 0) triclinic box = (-1.939165 -1.939165 -1.939165) to (1.939165 1.939165 1.939165) with tilt (0 0 0) triclinic box = (-1.939165 -1.939165 -1.939165) to (1.939165 1.939165 1.939165) with tilt (0 0 0) triclinic box = (-1.939165 -1.939165 -1.939165) to (1.939165 1.939165 1.939165) 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 4.2328052e-14 -2.0811665 -9333.1369 -9333.1369 -9333.1369 -8.51783e-11 -5.492645e-11 1.0338416e-11 -47.99284 -9211.09 -9211.09 -9211.09 -8.4064446e-11 -5.4208192e-11 1.0203223e-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: 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 = (-1.9396513 -1.939165 -1.939165) to (1.9396513 1.939165 1.939165) with tilt (0 0 0) triclinic box = (-1.9396513 -1.9396513 -1.939165) to (1.9396513 1.9396513 1.939165) with tilt (0 0 0) triclinic box = (-1.9396513 -1.9396513 -1.9396513) to (1.9396513 1.9396513 1.9396513) with tilt (0 0 0) triclinic box = (-1.9396513 -1.9396513 -1.9396513) to (1.9396513 1.9396513 1.9396513) with tilt (0 0 0) triclinic box = (-1.9396513 -1.9396513 -1.9396513) to (1.9396513 1.9396513 1.9396513) with tilt (0 0 0) triclinic box = (-1.9396513 -1.9396513 -1.9396513) to (1.9396513 1.9396513 1.9396513) 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 4.1788841e-14 -2.0810992 -10320.207 -10320.207 -10320.207 -7.7924199e-11 -7.0171572e-11 -5.1900951e-12 -47.991288 -10185.253 -10185.253 -10185.253 -7.6905205e-11 -6.9253957e-11 -5.1222256e-12 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: 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 = (-1.9401375 -1.9396513 -1.9396513) to (1.9401375 1.9396513 1.9396513) with tilt (0 0 0) triclinic box = (-1.9401375 -1.9401375 -1.9396513) to (1.9401375 1.9401375 1.9396513) with tilt (0 0 0) triclinic box = (-1.9401375 -1.9401375 -1.9401375) to (1.9401375 1.9401375 1.9401375) with tilt (0 0 0) triclinic box = (-1.9401375 -1.9401375 -1.9401375) to (1.9401375 1.9401375 1.9401375) with tilt (0 0 0) triclinic box = (-1.9401375 -1.9401375 -1.9401375) to (1.9401375 1.9401375 1.9401375) with tilt (0 0 0) triclinic box = (-1.9401375 -1.9401375 -1.9401375) to (1.9401375 1.9401375 1.9401375) 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 4.2905778e-14 -2.0810251 -11301.779 -11301.779 -11301.779 8.6225628e-11 1.1160219e-10 -2.3579234e-11 -47.989579 -11153.989 -11153.989 -11153.989 8.5098078e-11 1.1014279e-10 -2.3270895e-11 Loop time of 3.7e-07 on 1 procs for 0 steps with 4 atoms 270.3% 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 | | 3.7e-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 = (-1.9406238 -1.9401375 -1.9401375) to (1.9406238 1.9401375 1.9401375) with tilt (0 0 0) triclinic box = (-1.9406238 -1.9406238 -1.9401375) to (1.9406238 1.9406238 1.9401375) with tilt (0 0 0) triclinic box = (-1.9406238 -1.9406238 -1.9406238) to (1.9406238 1.9406238 1.9406238) with tilt (0 0 0) triclinic box = (-1.9406238 -1.9406238 -1.9406238) to (1.9406238 1.9406238 1.9406238) with tilt (0 0 0) triclinic box = (-1.9406238 -1.9406238 -1.9406238) to (1.9406238 1.9406238 1.9406238) with tilt (0 0 0) triclinic box = (-1.9406238 -1.9406238 -1.9406238) to (1.9406238 1.9406238 1.9406238) 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 4.1846614e-14 -2.0809443 -12277.877 -12277.877 -12277.877 1.0876174e-10 1.2002767e-10 -2.6595858e-11 -47.987715 -12117.323 -12117.323 -12117.323 1.0733949e-10 1.184581e-10 -2.6248071e-11 Loop time of 3.81e-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 | | 3.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.94111 -1.9406238 -1.9406238) to (1.94111 1.9406238 1.9406238) with tilt (0 0 0) triclinic box = (-1.94111 -1.94111 -1.9406238) to (1.94111 1.94111 1.9406238) with tilt (0 0 0) triclinic box = (-1.94111 -1.94111 -1.94111) to (1.94111 1.94111 1.94111) with tilt (0 0 0) triclinic box = (-1.94111 -1.94111 -1.94111) to (1.94111 1.94111 1.94111) with tilt (0 0 0) triclinic box = (-1.94111 -1.94111 -1.94111) to (1.94111 1.94111 1.94111) with tilt (0 0 0) triclinic box = (-1.94111 -1.94111 -1.94111) to (1.94111 1.94111 1.94111) 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 4.1422948e-14 -2.0808567 -13248.527 -13248.527 -13248.527 -1.4015984e-10 -1.11554e-10 -1.4830748e-12 -47.985696 -13075.279 -13075.279 -13075.279 -1.38327e-10 -1.1009524e-10 -1.463681e-12 Loop time of 3.7e-07 on 1 procs for 0 steps with 4 atoms 270.3% 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 | | 3.7e-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 = (-1.9415962 -1.94111 -1.94111) to (1.9415962 1.94111 1.94111) with tilt (0 0 0) triclinic box = (-1.9415962 -1.9415962 -1.94111) to (1.9415962 1.9415962 1.94111) with tilt (0 0 0) triclinic box = (-1.9415962 -1.9415962 -1.9415962) to (1.9415962 1.9415962 1.9415962) with tilt (0 0 0) triclinic box = (-1.9415962 -1.9415962 -1.9415962) to (1.9415962 1.9415962 1.9415962) with tilt (0 0 0) triclinic box = (-1.9415962 -1.9415962 -1.9415962) to (1.9415962 1.9415962 1.9415962) with tilt (0 0 0) triclinic box = (-1.9415962 -1.9415962 -1.9415962) to (1.9415962 1.9415962 1.9415962) 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 4.5601833e-14 -2.0807625 -14213.752 -14213.752 -14213.752 1.1044313e-10 4.7427891e-11 4.9839165e-11 -47.983523 -14027.882 -14027.882 -14027.882 1.0899889e-10 4.6807689e-11 4.9187431e-11 Loop time of 4e-07 on 1 procs for 0 steps with 4 atoms 250.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9420825 -1.9415962 -1.9415962) to (1.9420825 1.9415962 1.9415962) with tilt (0 0 0) triclinic box = (-1.9420825 -1.9420825 -1.9415962) to (1.9420825 1.9420825 1.9415962) with tilt (0 0 0) triclinic box = (-1.9420825 -1.9420825 -1.9420825) to (1.9420825 1.9420825 1.9420825) with tilt (0 0 0) triclinic box = (-1.9420825 -1.9420825 -1.9420825) to (1.9420825 1.9420825 1.9420825) with tilt (0 0 0) triclinic box = (-1.9420825 -1.9420825 -1.9420825) to (1.9420825 1.9420825 1.9420825) with tilt (0 0 0) triclinic box = (-1.9420825 -1.9420825 -1.9420825) to (1.9420825 1.9420825 1.9420825) 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 4.7758676e-14 -2.0806616 -15173.577 -15173.577 -15173.577 1.2836484e-10 8.2871952e-11 -5.4709104e-13 -47.981196 -14975.157 -14975.157 -14975.157 1.2668624e-10 8.1788258e-11 -5.3993688e-13 Loop time of 3.81e-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 | | 3.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9425688 -1.9420825 -1.9420825) to (1.9425688 1.9420825 1.9420825) with tilt (0 0 0) triclinic box = (-1.9425688 -1.9425688 -1.9420825) to (1.9425688 1.9425688 1.9420825) with tilt (0 0 0) triclinic box = (-1.9425688 -1.9425688 -1.9425688) to (1.9425688 1.9425688 1.9425688) with tilt (0 0 0) triclinic box = (-1.9425688 -1.9425688 -1.9425688) to (1.9425688 1.9425688 1.9425688) with tilt (0 0 0) triclinic box = (-1.9425688 -1.9425688 -1.9425688) to (1.9425688 1.9425688 1.9425688) with tilt (0 0 0) triclinic box = (-1.9425688 -1.9425688 -1.9425688) to (1.9425688 1.9425688 1.9425688) 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 4.3493133e-14 -2.0805541 -16128.028 -16128.028 -16128.028 -3.1612406e-11 -2.2354292e-11 -3.2361008e-11 -47.978717 -15917.126 -15917.126 -15917.126 -3.1199019e-11 -2.2061971e-11 -3.1937832e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.943055 -1.9425688 -1.9425688) to (1.943055 1.9425688 1.9425688) with tilt (0 0 0) triclinic box = (-1.943055 -1.943055 -1.9425688) to (1.943055 1.943055 1.9425688) with tilt (0 0 0) triclinic box = (-1.943055 -1.943055 -1.943055) to (1.943055 1.943055 1.943055) with tilt (0 0 0) triclinic box = (-1.943055 -1.943055 -1.943055) to (1.943055 1.943055 1.943055) with tilt (0 0 0) triclinic box = (-1.943055 -1.943055 -1.943055) to (1.943055 1.943055 1.943055) with tilt (0 0 0) triclinic box = (-1.943055 -1.943055 -1.943055) to (1.943055 1.943055 1.943055) 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 4.718095e-14 -2.0804399 -17077.129 -17077.129 -17077.129 1.5839468e-10 1.0312592e-10 7.0374362e-11 -47.976085 -16853.816 -16853.816 -16853.816 1.563234e-10 1.0177737e-10 6.9454095e-11 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 255.8% 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 | | 3.91e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9435412 -1.943055 -1.943055) to (1.9435412 1.943055 1.943055) with tilt (0 0 0) triclinic box = (-1.9435412 -1.9435412 -1.943055) to (1.9435412 1.9435412 1.943055) with tilt (0 0 0) triclinic box = (-1.9435412 -1.9435412 -1.9435412) to (1.9435412 1.9435412 1.9435412) with tilt (0 0 0) triclinic box = (-1.9435412 -1.9435412 -1.9435412) to (1.9435412 1.9435412 1.9435412) with tilt (0 0 0) triclinic box = (-1.9435412 -1.9435412 -1.9435412) to (1.9435412 1.9435412 1.9435412) with tilt (0 0 0) triclinic box = (-1.9435412 -1.9435412 -1.9435412) to (1.9435412 1.9435412 1.9435412) 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 4.3714595e-14 -2.0803193 -18020.903 -18020.903 -18020.903 1.5114476e-10 1.294304e-10 -8.220735e-12 -47.973302 -17785.248 -17785.248 -17785.248 1.4916828e-10 1.2773788e-10 -8.1132346e-12 Loop time of 3.9e-07 on 1 procs for 0 steps with 4 atoms 256.4% 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 | | 3.9e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9440275 -1.9435412 -1.9435412) to (1.9440275 1.9435412 1.9435412) with tilt (0 0 0) triclinic box = (-1.9440275 -1.9440275 -1.9435412) to (1.9440275 1.9440275 1.9435412) with tilt (0 0 0) triclinic box = (-1.9440275 -1.9440275 -1.9440275) to (1.9440275 1.9440275 1.9440275) with tilt (0 0 0) triclinic box = (-1.9440275 -1.9440275 -1.9440275) to (1.9440275 1.9440275 1.9440275) with tilt (0 0 0) triclinic box = (-1.9440275 -1.9440275 -1.9440275) to (1.9440275 1.9440275 1.9440275) with tilt (0 0 0) triclinic box = (-1.9440275 -1.9440275 -1.9440275) to (1.9440275 1.9440275 1.9440275) 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 4.3194641e-14 -2.080192 -18959.375 -18959.375 -18959.375 1.2330259e-10 8.5235882e-11 -4.7901225e-11 -47.970368 -18711.449 -18711.449 -18711.449 1.216902e-10 8.4121275e-11 -4.7274833e-11 Loop time of 4.1e-07 on 1 procs for 0 steps with 4 atoms 243.9% 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 | | 4.1e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9445138 -1.9440275 -1.9440275) to (1.9445138 1.9440275 1.9440275) with tilt (0 0 0) triclinic box = (-1.9445138 -1.9445138 -1.9440275) to (1.9445138 1.9445138 1.9440275) with tilt (0 0 0) triclinic box = (-1.9445138 -1.9445138 -1.9445138) to (1.9445138 1.9445138 1.9445138) with tilt (0 0 0) triclinic box = (-1.9445138 -1.9445138 -1.9445138) to (1.9445138 1.9445138 1.9445138) with tilt (0 0 0) triclinic box = (-1.9445138 -1.9445138 -1.9445138) to (1.9445138 1.9445138 1.9445138) with tilt (0 0 0) triclinic box = (-1.9445138 -1.9445138 -1.9445138) to (1.9445138 1.9445138 1.9445138) 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 4.4870046e-14 -2.0800583 -19892.57 -19892.57 -19892.57 -2.1382634e-11 5.2147768e-12 -9.0239202e-12 -47.967285 -19632.44 -19632.44 -19632.44 -2.1103019e-11 5.1465845e-12 -8.9059168e-12 Loop time of 3.9e-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 | | 3.9e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.945 -1.9445138 -1.9445138) to (1.945 1.9445138 1.9445138) with tilt (0 0 0) triclinic box = (-1.945 -1.945 -1.9445138) to (1.945 1.945 1.9445138) with tilt (0 0 0) triclinic box = (-1.945 -1.945 -1.945) to (1.945 1.945 1.945) with tilt (0 0 0) triclinic box = (-1.945 -1.945 -1.945) to (1.945 1.945 1.945) with tilt (0 0 0) triclinic box = (-1.945 -1.945 -1.945) to (1.945 1.945 1.945) with tilt (0 0 0) triclinic box = (-1.945 -1.945 -1.945) to (1.945 1.945 1.945) 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 4.718095e-14 -2.0799181 -20820.511 -20820.511 -20820.511 1.9830726e-10 1.8184696e-10 -1.1883643e-11 -47.964052 -20548.247 -20548.247 -20548.247 1.9571405e-10 1.79469e-10 -1.1728243e-11 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 255.8% 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 | | 3.91e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9454863 -1.945 -1.945) to (1.9454863 1.945 1.945) with tilt (0 0 0) triclinic box = (-1.9454863 -1.9454863 -1.945) to (1.9454863 1.9454863 1.945) with tilt (0 0 0) triclinic box = (-1.9454863 -1.9454863 -1.9454863) to (1.9454863 1.9454863 1.9454863) with tilt (0 0 0) triclinic box = (-1.9454863 -1.9454863 -1.9454863) to (1.9454863 1.9454863 1.9454863) with tilt (0 0 0) triclinic box = (-1.9454863 -1.9454863 -1.9454863) to (1.9454863 1.9454863 1.9454863) with tilt (0 0 0) triclinic box = (-1.9454863 -1.9454863 -1.9454863) to (1.9454863 1.9454863 1.9454863) 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 4.5004849e-14 -2.0797715 -21743.222 -21743.222 -21743.222 -1.2755007e-10 -1.2999806e-10 4.5952193e-12 -47.96067 -21458.892 -21458.892 -21458.892 -1.2588213e-10 -1.2829811e-10 4.5351289e-12 Loop time of 4.1e-07 on 1 procs for 0 steps with 4 atoms 243.9% 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 | | 4.1e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9459725 -1.9454863 -1.9454863) to (1.9459725 1.9454863 1.9454863) with tilt (0 0 0) triclinic box = (-1.9459725 -1.9459725 -1.9454863) to (1.9459725 1.9459725 1.9454863) with tilt (0 0 0) triclinic box = (-1.9459725 -1.9459725 -1.9459725) to (1.9459725 1.9459725 1.9459725) with tilt (0 0 0) triclinic box = (-1.9459725 -1.9459725 -1.9459725) to (1.9459725 1.9459725 1.9459725) with tilt (0 0 0) triclinic box = (-1.9459725 -1.9459725 -1.9459725) to (1.9459725 1.9459725 1.9459725) with tilt (0 0 0) triclinic box = (-1.9459725 -1.9459725 -1.9459725) to (1.9459725 1.9459725 1.9459725) 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 4.4860418e-14 -2.0796184 -22660.727 -22660.727 -22660.727 1.1481943e-10 1.0774419e-10 6.5237559e-11 -47.95714 -22364.399 -22364.399 -22364.399 1.1331797e-10 1.0633525e-10 6.4384464e-11 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 255.8% 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 | | 3.91e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9464588 -1.9459725 -1.9459725) to (1.9464588 1.9459725 1.9459725) with tilt (0 0 0) triclinic box = (-1.9464588 -1.9464588 -1.9459725) to (1.9464588 1.9464588 1.9459725) with tilt (0 0 0) triclinic box = (-1.9464588 -1.9464588 -1.9464588) to (1.9464588 1.9464588 1.9464588) with tilt (0 0 0) triclinic box = (-1.9464588 -1.9464588 -1.9464588) to (1.9464588 1.9464588 1.9464588) with tilt (0 0 0) triclinic box = (-1.9464588 -1.9464588 -1.9464588) to (1.9464588 1.9464588 1.9464588) with tilt (0 0 0) triclinic box = (-1.9464588 -1.9464588 -1.9464588) to (1.9464588 1.9464588 1.9464588) 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 5.654011e-14 -2.079459 -23573.05 -23573.05 -23573.05 -3.650086e-11 -2.1293062e-11 -1.7822189e-11 -47.953463 -23264.791 -23264.791 -23264.791 -3.6023548e-11 -2.1014618e-11 -1.7589133e-11 Loop time of 3.9e-07 on 1 procs for 0 steps with 4 atoms 256.4% 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 | | 3.9e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.946945 -1.9464588 -1.9464588) to (1.946945 1.9464588 1.9464588) with tilt (0 0 0) triclinic box = (-1.946945 -1.946945 -1.9464588) to (1.946945 1.946945 1.9464588) with tilt (0 0 0) triclinic box = (-1.946945 -1.946945 -1.946945) to (1.946945 1.946945 1.946945) with tilt (0 0 0) triclinic box = (-1.946945 -1.946945 -1.946945) to (1.946945 1.946945 1.946945) with tilt (0 0 0) triclinic box = (-1.946945 -1.946945 -1.946945) to (1.946945 1.946945 1.946945) with tilt (0 0 0) triclinic box = (-1.946945 -1.946945 -1.946945) to (1.946945 1.946945 1.946945) 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 6.4127577e-14 -2.0749465 -23540.91 -23540.91 -23540.91 1.8424522e-11 2.8507941e-11 -2.9330284e-11 -47.849403 -23233.071 -23233.071 -23233.071 1.8183589e-11 2.813515e-11 -2.8946739e-11 Loop time of 3.8e-07 on 1 procs for 0 steps with 4 atoms 263.2% 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 | | 3.8e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9474312 -1.946945 -1.946945) to (1.9474312 1.946945 1.946945) with tilt (0 0 0) triclinic box = (-1.9474312 -1.9474312 -1.946945) to (1.9474312 1.9474312 1.946945) with tilt (0 0 0) triclinic box = (-1.9474312 -1.9474312 -1.9474312) to (1.9474312 1.9474312 1.9474312) with tilt (0 0 0) triclinic box = (-1.9474312 -1.9474312 -1.9474312) to (1.9474312 1.9474312 1.9474312) with tilt (0 0 0) triclinic box = (-1.9474312 -1.9474312 -1.9474312) to (1.9474312 1.9474312 1.9474312) with tilt (0 0 0) triclinic box = (-1.9474312 -1.9474312 -1.9474312) to (1.9474312 1.9474312 1.9474312) 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 6.5090454e-14 -2.0747808 -24445.037 -24445.037 -24445.037 6.2408388e-11 7.8543922e-11 -2.7904914e-11 -47.845583 -24125.376 -24125.376 -24125.376 6.1592291e-11 7.7516825e-11 -2.7540009e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9479175 -1.9474312 -1.9474312) to (1.9479175 1.9474312 1.9474312) with tilt (0 0 0) triclinic box = (-1.9479175 -1.9479175 -1.9474312) to (1.9479175 1.9479175 1.9474312) with tilt (0 0 0) triclinic box = (-1.9479175 -1.9479175 -1.9479175) to (1.9479175 1.9479175 1.9479175) with tilt (0 0 0) triclinic box = (-1.9479175 -1.9479175 -1.9479175) to (1.9479175 1.9479175 1.9479175) with tilt (0 0 0) triclinic box = (-1.9479175 -1.9479175 -1.9479175) to (1.9479175 1.9479175 1.9479175) with tilt (0 0 0) triclinic box = (-1.9479175 -1.9479175 -1.9479175) to (1.9479175 1.9479175 1.9479175) 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 4.8066796e-14 -2.0746089 -25344.048 -25344.048 -25344.048 -7.5587649e-11 -6.4877507e-11 -6.9856812e-11 -47.841618 -25012.631 -25012.631 -25012.631 -7.4599209e-11 -6.4029122e-11 -6.8943313e-11 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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9484037 -1.9479175 -1.9479175) to (1.9484037 1.9479175 1.9479175) with tilt (0 0 0) triclinic box = (-1.9484037 -1.9484037 -1.9479175) to (1.9484037 1.9484037 1.9479175) with tilt (0 0 0) triclinic box = (-1.9484037 -1.9484037 -1.9484037) to (1.9484037 1.9484037 1.9484037) with tilt (0 0 0) triclinic box = (-1.9484037 -1.9484037 -1.9484037) to (1.9484037 1.9484037 1.9484037) with tilt (0 0 0) triclinic box = (-1.9484037 -1.9484037 -1.9484037) to (1.9484037 1.9484037 1.9484037) with tilt (0 0 0) triclinic box = (-1.9484037 -1.9484037 -1.9484037) to (1.9484037 1.9484037 1.9484037) 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 4.5457401e-14 -2.0744306 -26237.965 -26237.965 -26237.965 1.049604e-11 3.9010441e-11 -4.8701447e-11 -47.837507 -25894.858 -25894.858 -25894.858 1.0358786e-11 3.8500312e-11 -4.8064591e-11 Loop time of 4e-07 on 1 procs for 0 steps with 4 atoms 250.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.94889 -1.9484037 -1.9484037) to (1.94889 1.9484037 1.9484037) with tilt (0 0 0) triclinic box = (-1.94889 -1.94889 -1.9484037) to (1.94889 1.94889 1.9484037) with tilt (0 0 0) triclinic box = (-1.94889 -1.94889 -1.94889) to (1.94889 1.94889 1.94889) with tilt (0 0 0) triclinic box = (-1.94889 -1.94889 -1.94889) to (1.94889 1.94889 1.94889) with tilt (0 0 0) triclinic box = (-1.94889 -1.94889 -1.94889) to (1.94889 1.94889 1.94889) with tilt (0 0 0) triclinic box = (-1.94889 -1.94889 -1.94889) to (1.94889 1.94889 1.94889) 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 4.8225671e-14 -2.0742461 -27126.812 -27126.812 -27126.812 8.9298063e-11 1.1258969e-10 2.4549256e-11 -47.833252 -26772.082 -26772.082 -26772.082 8.8130336e-11 1.1111738e-10 2.4228232e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9493763 -1.94889 -1.94889) to (1.9493763 1.94889 1.94889) with tilt (0 0 0) triclinic box = (-1.9493763 -1.9493763 -1.94889) to (1.9493763 1.9493763 1.94889) with tilt (0 0 0) triclinic box = (-1.9493763 -1.9493763 -1.9493763) to (1.9493763 1.9493763 1.9493763) with tilt (0 0 0) triclinic box = (-1.9493763 -1.9493763 -1.9493763) to (1.9493763 1.9493763 1.9493763) with tilt (0 0 0) triclinic box = (-1.9493763 -1.9493763 -1.9493763) to (1.9493763 1.9493763 1.9493763) with tilt (0 0 0) triclinic box = (-1.9493763 -1.9493763 -1.9493763) to (1.9493763 1.9493763 1.9493763) 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 4.5832923e-14 -2.0740554 -28010.611 -28010.611 -28010.611 1.6510342e-11 3.624335e-11 -5.4951471e-12 -47.828854 -27644.324 -27644.324 -27644.324 1.6294441e-11 3.5769405e-11 -5.4232886e-12 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 255.8% 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 | | 3.91e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9498625 -1.9493763 -1.9493763) to (1.9498625 1.9493763 1.9493763) with tilt (0 0 0) triclinic box = (-1.9498625 -1.9498625 -1.9493763) to (1.9498625 1.9498625 1.9493763) with tilt (0 0 0) triclinic box = (-1.9498625 -1.9498625 -1.9498625) to (1.9498625 1.9498625 1.9498625) with tilt (0 0 0) triclinic box = (-1.9498625 -1.9498625 -1.9498625) to (1.9498625 1.9498625 1.9498625) with tilt (0 0 0) triclinic box = (-1.9498625 -1.9498625 -1.9498625) to (1.9498625 1.9498625 1.9498625) with tilt (0 0 0) triclinic box = (-1.9498625 -1.9498625 -1.9498625) to (1.9498625 1.9498625 1.9498625) 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 4.6583967e-14 -2.0738585 -28889.386 -28889.386 -28889.386 3.5422424e-11 2.6781418e-11 5.3085444e-11 -47.824313 -28511.607 -28511.607 -28511.607 3.4959215e-11 2.6431205e-11 5.239126e-11 Loop time of 3.9e-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 | | 3.9e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9503488 -1.9498625 -1.9498625) to (1.9503488 1.9498625 1.9498625) with tilt (0 0 0) triclinic box = (-1.9503488 -1.9503488 -1.9498625) to (1.9503488 1.9503488 1.9498625) with tilt (0 0 0) triclinic box = (-1.9503488 -1.9503488 -1.9503488) to (1.9503488 1.9503488 1.9503488) with tilt (0 0 0) triclinic box = (-1.9503488 -1.9503488 -1.9503488) to (1.9503488 1.9503488 1.9503488) with tilt (0 0 0) triclinic box = (-1.9503488 -1.9503488 -1.9503488) to (1.9503488 1.9503488 1.9503488) with tilt (0 0 0) triclinic box = (-1.9503488 -1.9503488 -1.9503488) to (1.9503488 1.9503488 1.9503488) 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 4.6545452e-14 -2.0736554 -29763.159 -29763.159 -29763.159 1.0061722e-11 -1.6318216e-11 4.9853501e-11 -47.81963 -29373.954 -29373.954 -29373.954 9.9301477e-12 -1.6104827e-11 4.920158e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.950835 -1.9503488 -1.9503488) to (1.950835 1.9503488 1.9503488) with tilt (0 0 0) triclinic box = (-1.950835 -1.950835 -1.9503488) to (1.950835 1.950835 1.9503488) with tilt (0 0 0) triclinic box = (-1.950835 -1.950835 -1.950835) to (1.950835 1.950835 1.950835) with tilt (0 0 0) triclinic box = (-1.950835 -1.950835 -1.950835) to (1.950835 1.950835 1.950835) with tilt (0 0 0) triclinic box = (-1.950835 -1.950835 -1.950835) to (1.950835 1.950835 1.950835) with tilt (0 0 0) triclinic box = (-1.950835 -1.950835 -1.950835) to (1.950835 1.950835 1.950835) 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 4.9058559e-14 -2.0734462 -30631.954 -30631.954 -30631.954 -4.4326676e-11 -3.6079617e-11 -1.710594e-11 -47.814805 -30231.388 -30231.388 -30231.388 -4.3747027e-11 -3.5607814e-11 -1.688225e-11 Loop time of 3.8e-07 on 1 procs for 0 steps with 4 atoms 263.2% 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 | | 3.8e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9513213 -1.950835 -1.950835) to (1.9513213 1.950835 1.950835) with tilt (0 0 0) triclinic box = (-1.9513213 -1.9513213 -1.950835) to (1.9513213 1.9513213 1.950835) with tilt (0 0 0) triclinic box = (-1.9513213 -1.9513213 -1.9513213) to (1.9513213 1.9513213 1.9513213) with tilt (0 0 0) triclinic box = (-1.9513213 -1.9513213 -1.9513213) to (1.9513213 1.9513213 1.9513213) with tilt (0 0 0) triclinic box = (-1.9513213 -1.9513213 -1.9513213) to (1.9513213 1.9513213 1.9513213) with tilt (0 0 0) triclinic box = (-1.9513213 -1.9513213 -1.9513213) to (1.9513213 1.9513213 1.9513213) 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 5.8080712e-14 -2.0732308 -31495.792 -31495.792 -31495.792 7.1750157e-11 5.8929204e-11 1.2488345e-11 -47.809839 -31083.93 -31083.93 -31083.93 7.0811899e-11 5.8158603e-11 1.2325038e-11 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 255.8% 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 | | 3.91e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9518075 -1.9513213 -1.9513213) to (1.9518075 1.9513213 1.9513213) with tilt (0 0 0) triclinic box = (-1.9518075 -1.9518075 -1.9513213) to (1.9518075 1.9518075 1.9513213) with tilt (0 0 0) triclinic box = (-1.9518075 -1.9518075 -1.9518075) to (1.9518075 1.9518075 1.9518075) with tilt (0 0 0) triclinic box = (-1.9518075 -1.9518075 -1.9518075) to (1.9518075 1.9518075 1.9518075) with tilt (0 0 0) triclinic box = (-1.9518075 -1.9518075 -1.9518075) to (1.9518075 1.9518075 1.9518075) with tilt (0 0 0) triclinic box = (-1.9518075 -1.9518075 -1.9518075) to (1.9518075 1.9518075 1.9518075) 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 6.4512728e-14 -2.0730094 -32354.697 -32354.697 -32354.697 7.1119724e-12 3.5001771e-11 -3.4403904e-11 -47.804733 -31931.604 -31931.604 -31931.604 7.018971e-12 3.4544062e-11 -3.3954014e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9522937 -1.9518075 -1.9518075) to (1.9522937 1.9518075 1.9518075) with tilt (0 0 0) triclinic box = (-1.9522937 -1.9522937 -1.9518075) to (1.9522937 1.9522937 1.9518075) with tilt (0 0 0) triclinic box = (-1.9522937 -1.9522937 -1.9522937) to (1.9522937 1.9522937 1.9522937) with tilt (0 0 0) triclinic box = (-1.9522937 -1.9522937 -1.9522937) to (1.9522937 1.9522937 1.9522937) with tilt (0 0 0) triclinic box = (-1.9522937 -1.9522937 -1.9522937) to (1.9522937 1.9522937 1.9522937) with tilt (0 0 0) triclinic box = (-1.9522937 -1.9522937 -1.9522937) to (1.9522937 1.9522937 1.9522937) 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 7.8339635e-14 -2.072782 -33208.692 -33208.692 -33208.692 -7.1268544e-11 -8.9588027e-11 3.8492251e-11 -47.799488 -32774.43 -32774.43 -32774.43 -7.0336585e-11 -8.8416508e-11 3.7988898e-11 Loop time of 3.7e-07 on 1 procs for 0 steps with 4 atoms 270.3% 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 | | 3.7e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.95278 -1.9522937 -1.9522937) to (1.95278 1.9522937 1.9522937) with tilt (0 0 0) triclinic box = (-1.95278 -1.95278 -1.9522937) to (1.95278 1.95278 1.9522937) with tilt (0 0 0) triclinic box = (-1.95278 -1.95278 -1.95278) to (1.95278 1.95278 1.95278) with tilt (0 0 0) triclinic box = (-1.95278 -1.95278 -1.95278) to (1.95278 1.95278 1.95278) with tilt (0 0 0) triclinic box = (-1.95278 -1.95278 -1.95278) to (1.95278 1.95278 1.95278) with tilt (0 0 0) triclinic box = (-1.95278 -1.95278 -1.95278) to (1.95278 1.95278 1.95278) 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 6.9558201e-14 -2.0725485 -34057.797 -34057.797 -34057.797 -1.4089982e-10 -1.5637915e-10 4.8316084e-11 -47.794103 -33612.433 -33612.433 -33612.433 -1.3905732e-10 -1.5433422e-10 4.7684268e-11 Loop time of 3.8e-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 | | 3.8e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9532663 -1.95278 -1.95278) to (1.9532663 1.95278 1.95278) with tilt (0 0 0) triclinic box = (-1.9532663 -1.9532663 -1.95278) to (1.9532663 1.9532663 1.95278) with tilt (0 0 0) triclinic box = (-1.9532663 -1.9532663 -1.9532663) to (1.9532663 1.9532663 1.9532663) with tilt (0 0 0) triclinic box = (-1.9532663 -1.9532663 -1.9532663) to (1.9532663 1.9532663 1.9532663) with tilt (0 0 0) triclinic box = (-1.9532663 -1.9532663 -1.9532663) to (1.9532663 1.9532663 1.9532663) with tilt (0 0 0) triclinic box = (-1.9532663 -1.9532663 -1.9532663) to (1.9532663 1.9532663 1.9532663) 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 8.0804599e-14 -2.072309 -34902.037 -34902.037 -34902.037 6.6009504e-11 7.7048307e-11 -4.0662596e-11 -47.788581 -34445.632 -34445.632 -34445.632 6.5146316e-11 7.6040766e-11 -4.0130862e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9537525 -1.9532663 -1.9532663) to (1.9537525 1.9532663 1.9532663) with tilt (0 0 0) triclinic box = (-1.9537525 -1.9537525 -1.9532663) to (1.9537525 1.9537525 1.9532663) with tilt (0 0 0) triclinic box = (-1.9537525 -1.9537525 -1.9537525) to (1.9537525 1.9537525 1.9537525) with tilt (0 0 0) triclinic box = (-1.9537525 -1.9537525 -1.9537525) to (1.9537525 1.9537525 1.9537525) with tilt (0 0 0) triclinic box = (-1.9537525 -1.9537525 -1.9537525) to (1.9537525 1.9537525 1.9537525) with tilt (0 0 0) triclinic box = (-1.9537525 -1.9537525 -1.9537525) to (1.9537525 1.9537525 1.9537525) 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 9.8637072e-14 -2.0720635 -35741.432 -35741.432 -35741.432 3.2836589e-12 -1.2876086e-11 -3.5020412e-11 -47.78292 -35274.051 -35274.051 -35274.051 3.2407193e-12 -1.2707709e-11 -3.4562459e-11 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 255.8% 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 | | 3.91e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9542388 -1.9537525 -1.9537525) to (1.9542388 1.9537525 1.9537525) with tilt (0 0 0) triclinic box = (-1.9542388 -1.9542388 -1.9537525) to (1.9542388 1.9542388 1.9537525) with tilt (0 0 0) triclinic box = (-1.9542388 -1.9542388 -1.9542388) to (1.9542388 1.9542388 1.9542388) with tilt (0 0 0) triclinic box = (-1.9542388 -1.9542388 -1.9542388) to (1.9542388 1.9542388 1.9542388) with tilt (0 0 0) triclinic box = (-1.9542388 -1.9542388 -1.9542388) to (1.9542388 1.9542388 1.9542388) with tilt (0 0 0) triclinic box = (-1.9542388 -1.9542388 -1.9542388) to (1.9542388 1.9542388 1.9542388) 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 1.0930574e-13 -2.0718121 -36576.006 -36576.006 -36576.006 -2.446361e-11 -3.5525983e-11 -2.2014743e-11 -47.777123 -36097.711 -36097.711 -36097.711 -2.4143706e-11 -3.506142e-11 -2.1726862e-11 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 255.8% 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 | | 3.91e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.954725 -1.9542388 -1.9542388) to (1.954725 1.9542388 1.9542388) with tilt (0 0 0) triclinic box = (-1.954725 -1.954725 -1.9542388) to (1.954725 1.954725 1.9542388) with tilt (0 0 0) triclinic box = (-1.954725 -1.954725 -1.954725) to (1.954725 1.954725 1.954725) with tilt (0 0 0) triclinic box = (-1.954725 -1.954725 -1.954725) to (1.954725 1.954725 1.954725) with tilt (0 0 0) triclinic box = (-1.954725 -1.954725 -1.954725) to (1.954725 1.954725 1.954725) with tilt (0 0 0) triclinic box = (-1.954725 -1.954725 -1.954725) to (1.954725 1.954725 1.954725) 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 1.0645563e-13 -2.0715548 -37405.78 -37405.78 -37405.78 -1.9932673e-11 -2.3771588e-11 -4.1693127e-12 -47.771189 -36916.635 -36916.635 -36916.635 -1.9672019e-11 -2.3460733e-11 -4.1147917e-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: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 1219.4259482853831287 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (-1.935275 -1.954725 -1.954725) to (1.935275 1.954725 1.954725) with tilt (0 0 0) triclinic box = (-1.935275 -1.935275 -1.954725) to (1.935275 1.935275 1.954725) with tilt (0 0 0) triclinic box = (-1.935275 -1.935275 -1.935275) to (1.935275 1.935275 1.935275) with tilt (0 0 0) triclinic box = (-1.935275 -1.935275 -1.935275) to (1.935275 1.935275 1.935275) with tilt (0 0 0) triclinic box = (-1.935275 -1.935275 -1.935275) to (1.935275 1.935275 1.935275) with tilt (0 0 0) triclinic box = (-1.935275 -1.935275 -1.935275) to (1.935275 1.935275 1.935275) 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 -2.0814572 -1235.5833 -1235.5833 -1235.5833 4.9042535e-12 1.4537126e-11 -3.165161e-11 -47.999543 -1219.4259 -1219.4259 -1219.4259 4.8401219e-12 1.4347028e-11 -3.123771e-11 4 0 -2.0814622 -1.0023755e-07 -1.0034134e-07 -1.004493e-07 2.423122e-12 1.8818073e-11 -6.6863397e-12 -47.999659 -9.8926768e-08 -9.9029206e-08 -9.9135749e-08 2.3914355e-12 1.8571994e-11 -6.5989043e-12 Loop time of 0.000446629 on 1 procs for 4 steps with 4 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -47.9995433138825 -47.9996590471402 -47.9996590471406 Force two-norm initial, final = 1.7861174 1.4496537e-10 Force max component initial, final = 1.0312153 8.3784653e-11 Final line search alpha, max atom move = 1 8.3784653e-11 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00021572 | 0.00021572 | 0.00021572 | 0.0 | 48.30 Bond | 1.382e-06 | 1.382e-06 | 1.382e-06 | 0.0 | 0.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.0815e-05 | 6.0815e-05 | 6.0815e-05 | 0.0 | 13.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.82e-07 | 7.82e-07 | 7.82e-07 | 0.0 | 0.18 Other | | 0.0001679 | | | 37.60 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4 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 4 1.1785609e-13 -2.0814622 -1.0004571e-07 -1.0012145e-07 -1.0019576e-07 1.0138417e-10 1.1727931e-10 -9.9454623e-11 -47.999659 -9.8737438e-08 -9.8812186e-08 -9.8885525e-08 1.000584e-10 1.1574568e-10 -9.8154081e-11 5 1.1758648e-13 -2.0814622 -1.0005213e-07 -1.0022856e-07 -1.0032785e-07 -1.1889369e-12 2.2076987e-11 -2.2468099e-11 -47.999659 -9.8743779e-08 -9.8917901e-08 -9.9015893e-08 -1.1733895e-12 2.1788292e-11 -2.2174289e-11 Loop time of 0.000132549 on 1 procs for 1 steps with 4 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -47.9996590471406 -47.9996590471406 -47.9996590471406 Force two-norm initial, final = 6.4093296e-12 6.3978139e-12 Force max component initial, final = 2.717826e-12 2.7116087e-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 | 8.0572e-05 | 8.0572e-05 | 8.0572e-05 | 0.0 | 60.79 Bond | 6.91e-07 | 6.91e-07 | 6.91e-07 | 0.0 | 0.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.615e-05 | 2.615e-05 | 2.615e-05 | 0.0 | 19.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.514e-05 | | | 18.96 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (3.86939266113618, 0.0, 0.0) Angstrom Relaxed b = (5.27471119560075e-18, 3.86939266113618, 0.0) Angstrom Relaxed c = (-1.82915999360517e-17, 9.72385131445401e-17, 3.86939266113618) Angstrom Energy per atom = -2.08146220211325 eV/atom ====================================== 3.86939266113618 3.86939266113618 3.86939266113618 5.27471119560075e-18 -1.82915999360517e-17 9.72385131445401e-17 -2.08146220211325 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