model name: Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 AFLOW prototype label: path to atom type mapping file:LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # ============================================================== Input datafile = input0.dat ============================================================== Reading data file ... orthogonal box = (-3.042 -3.042 -3.042) to (3.042 3.042 3.042) 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 = (-3.042 -3.042 -3.042) to (3.042 3.042 3.042) 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 = (-3.02679 -3.042 -3.042) to (3.02679 3.042 3.042) with tilt (0 0 0) triclinic box = (-3.02679 -3.02679 -3.042) to (3.02679 3.02679 3.042) with tilt (0 0 0) triclinic box = (-3.02679 -3.02679 -3.02679) to (3.02679 3.02679 3.02679) with tilt (0 0 0) triclinic box = (-3.02679 -3.02679 -3.02679) to (3.02679 3.02679 3.02679) with tilt (0 0 0) triclinic box = (-3.02679 -3.02679 -3.02679) to (3.02679 3.02679 3.02679) with tilt (0 0 0) triclinic box = (-3.02679 -3.02679 -3.02679) to (3.02679 3.02679 3.02679) with tilt (0 0 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_232384752957_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.3325684e-15 -1.2239657 -2829.8381 -2829.8381 -2829.8381 3.0109299e-11 4.3902422e-11 4.3745953e-11 -28.22532 -2792.833 -2792.833 -2792.833 2.9715568e-11 4.3328322e-11 4.3173899e-11 Loop time of 1.192e-06 on 1 procs for 0 steps with 4 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0275505 -3.02679 -3.02679) to (3.0275505 3.02679 3.02679) with tilt (0 0 0) triclinic box = (-3.0275505 -3.0275505 -3.02679) to (3.0275505 3.0275505 3.02679) with tilt (0 0 0) triclinic box = (-3.0275505 -3.0275505 -3.0275505) to (3.0275505 3.0275505 3.0275505) with tilt (0 0 0) triclinic box = (-3.0275505 -3.0275505 -3.0275505) to (3.0275505 3.0275505 3.0275505) with tilt (0 0 0) triclinic box = (-3.0275505 -3.0275505 -3.0275505) to (3.0275505 3.0275505 3.0275505) with tilt (0 0 0) triclinic box = (-3.0275505 -3.0275505 -3.0275505) to (3.0275505 3.0275505 3.0275505) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.2276676e-16 -1.2238893 -3027.4945 -3027.4945 -3027.4945 2.1389618e-13 -4.9076687e-13 -4.7990919e-13 -28.223558 -2987.9047 -2987.9047 -2987.9047 2.1109912e-13 -4.8434924e-13 -4.7363355e-13 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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.028311 -3.0275505 -3.0275505) to (3.028311 3.0275505 3.0275505) with tilt (0 0 0) triclinic box = (-3.028311 -3.028311 -3.0275505) to (3.028311 3.028311 3.0275505) with tilt (0 0 0) triclinic box = (-3.028311 -3.028311 -3.028311) to (3.028311 3.028311 3.028311) with tilt (0 0 0) triclinic box = (-3.028311 -3.028311 -3.028311) to (3.028311 3.028311 3.028311) with tilt (0 0 0) triclinic box = (-3.028311 -3.028311 -3.028311) to (3.028311 3.028311 3.028311) with tilt (0 0 0) triclinic box = (-3.028311 -3.028311 -3.028311) to (3.028311 3.028311 3.028311) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 4.0825965e-15 -1.2238077 -3223.8878 -3223.8878 -3223.8878 1.2858823e-11 1.7309286e-11 1.7298436e-11 -28.221675 -3181.7299 -3181.7299 -3181.7299 1.2690671e-11 1.7082937e-11 1.7072229e-11 Loop time of 4.51e-07 on 1 procs for 0 steps with 4 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0290715 -3.028311 -3.028311) to (3.0290715 3.028311 3.028311) with tilt (0 0 0) triclinic box = (-3.0290715 -3.0290715 -3.028311) to (3.0290715 3.0290715 3.028311) with tilt (0 0 0) triclinic box = (-3.0290715 -3.0290715 -3.0290715) to (3.0290715 3.0290715 3.0290715) with tilt (0 0 0) triclinic box = (-3.0290715 -3.0290715 -3.0290715) to (3.0290715 3.0290715 3.0290715) with tilt (0 0 0) triclinic box = (-3.0290715 -3.0290715 -3.0290715) to (3.0290715 3.0290715 3.0290715) with tilt (0 0 0) triclinic box = (-3.0290715 -3.0290715 -3.0290715) to (3.0290715 3.0290715 3.0290715) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 4.3112797e-15 -1.2237209 -3419.0247 -3419.0247 -3419.0247 1.6450628e-11 1.0687379e-11 1.0401168e-11 -28.219674 -3374.315 -3374.315 -3374.315 1.6235508e-11 1.0547623e-11 1.0265155e-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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.029832 -3.0290715 -3.0290715) to (3.029832 3.0290715 3.0290715) with tilt (0 0 0) triclinic box = (-3.029832 -3.029832 -3.0290715) to (3.029832 3.029832 3.0290715) with tilt (0 0 0) triclinic box = (-3.029832 -3.029832 -3.029832) to (3.029832 3.029832 3.029832) with tilt (0 0 0) triclinic box = (-3.029832 -3.029832 -3.029832) to (3.029832 3.029832 3.029832) with tilt (0 0 0) triclinic box = (-3.029832 -3.029832 -3.029832) to (3.029832 3.029832 3.029832) with tilt (0 0 0) triclinic box = (-3.029832 -3.029832 -3.029832) to (3.029832 3.029832 3.029832) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 6.2767514e-15 -1.223629 -3612.9115 -3612.9115 -3612.9115 -5.4328321e-12 -9.8993458e-12 -1.0343506e-11 -28.217555 -3565.6665 -3565.6665 -3565.6665 -5.3617884e-12 -9.7698947e-12 -1.0208246e-11 Loop time of 4.61e-07 on 1 procs for 0 steps with 4 atoms 433.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0305925 -3.029832 -3.029832) to (3.0305925 3.029832 3.029832) with tilt (0 0 0) triclinic box = (-3.0305925 -3.0305925 -3.029832) to (3.0305925 3.0305925 3.029832) with tilt (0 0 0) triclinic box = (-3.0305925 -3.0305925 -3.0305925) to (3.0305925 3.0305925 3.0305925) with tilt (0 0 0) triclinic box = (-3.0305925 -3.0305925 -3.0305925) to (3.0305925 3.0305925 3.0305925) with tilt (0 0 0) triclinic box = (-3.0305925 -3.0305925 -3.0305925) to (3.0305925 3.0305925 3.0305925) with tilt (0 0 0) triclinic box = (-3.0305925 -3.0305925 -3.0305925) to (3.0305925 3.0305925 3.0305925) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 7.712641e-15 -1.223532 -3805.5549 -3805.5549 -3805.5549 -1.6474585e-11 -1.4864905e-11 -1.5568531e-11 -28.215318 -3755.7907 -3755.7907 -3755.7907 -1.6259151e-11 -1.4670521e-11 -1.5364946e-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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.031353 -3.0305925 -3.0305925) to (3.031353 3.0305925 3.0305925) with tilt (0 0 0) triclinic box = (-3.031353 -3.031353 -3.0305925) to (3.031353 3.031353 3.0305925) with tilt (0 0 0) triclinic box = (-3.031353 -3.031353 -3.031353) to (3.031353 3.031353 3.031353) with tilt (0 0 0) triclinic box = (-3.031353 -3.031353 -3.031353) to (3.031353 3.031353 3.031353) with tilt (0 0 0) triclinic box = (-3.031353 -3.031353 -3.031353) to (3.031353 3.031353 3.031353) with tilt (0 0 0) triclinic box = (-3.031353 -3.031353 -3.031353) to (3.031353 3.031353 3.031353) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 8.3722114e-15 -1.2234299 -3996.9613 -3996.9613 -3996.9613 -1.9617468e-11 -2.154936e-11 -2.1285429e-11 -28.212964 -3944.6941 -3944.6941 -3944.6941 -1.9360936e-11 -2.1267565e-11 -2.1007085e-11 Loop time of 4e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0321135 -3.031353 -3.031353) to (3.0321135 3.031353 3.031353) with tilt (0 0 0) triclinic box = (-3.0321135 -3.0321135 -3.031353) to (3.0321135 3.0321135 3.031353) with tilt (0 0 0) triclinic box = (-3.0321135 -3.0321135 -3.0321135) to (3.0321135 3.0321135 3.0321135) with tilt (0 0 0) triclinic box = (-3.0321135 -3.0321135 -3.0321135) to (3.0321135 3.0321135 3.0321135) with tilt (0 0 0) triclinic box = (-3.0321135 -3.0321135 -3.0321135) to (3.0321135 3.0321135 3.0321135) with tilt (0 0 0) triclinic box = (-3.0321135 -3.0321135 -3.0321135) to (3.0321135 3.0321135 3.0321135) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.0601271e-14 -1.2233228 -4187.1371 -4187.1371 -4187.1371 -4.2128102e-11 -4.0653791e-11 -4.0320882e-11 -28.210494 -4132.383 -4132.383 -4132.383 -4.1577204e-11 -4.0122172e-11 -3.9793617e-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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.032874 -3.0321135 -3.0321135) to (3.032874 3.0321135 3.0321135) with tilt (0 0 0) triclinic box = (-3.032874 -3.032874 -3.0321135) to (3.032874 3.032874 3.0321135) with tilt (0 0 0) triclinic box = (-3.032874 -3.032874 -3.032874) to (3.032874 3.032874 3.032874) with tilt (0 0 0) triclinic box = (-3.032874 -3.032874 -3.032874) to (3.032874 3.032874 3.032874) with tilt (0 0 0) triclinic box = (-3.032874 -3.032874 -3.032874) to (3.032874 3.032874 3.032874) with tilt (0 0 0) triclinic box = (-3.032874 -3.032874 -3.032874) to (3.032874 3.032874 3.032874) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.4043554e-14 -1.2232106 -4376.0886 -4376.0886 -4376.0886 1.5033355e-11 1.8991775e-11 1.8641836e-11 -28.207908 -4318.8637 -4318.8637 -4318.8637 1.4836768e-11 1.8743425e-11 1.8398061e-11 Loop time of 4.61e-07 on 1 procs for 0 steps with 4 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0336345 -3.032874 -3.032874) to (3.0336345 3.032874 3.032874) with tilt (0 0 0) triclinic box = (-3.0336345 -3.0336345 -3.032874) to (3.0336345 3.0336345 3.032874) with tilt (0 0 0) triclinic box = (-3.0336345 -3.0336345 -3.0336345) to (3.0336345 3.0336345 3.0336345) with tilt (0 0 0) triclinic box = (-3.0336345 -3.0336345 -3.0336345) to (3.0336345 3.0336345 3.0336345) with tilt (0 0 0) triclinic box = (-3.0336345 -3.0336345 -3.0336345) to (3.0336345 3.0336345 3.0336345) with tilt (0 0 0) triclinic box = (-3.0336345 -3.0336345 -3.0336345) to (3.0336345 3.0336345 3.0336345) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.5676834e-14 -1.2230935 -4563.8224 -4563.8224 -4563.8224 -9.4466571e-12 -1.6741294e-11 -1.6983045e-11 -28.205207 -4504.1425 -4504.1425 -4504.1425 -9.3231257e-12 -1.6522372e-11 -1.6760963e-11 Loop time of 4.51e-07 on 1 procs for 0 steps with 4 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.034395 -3.0336345 -3.0336345) to (3.034395 3.0336345 3.0336345) with tilt (0 0 0) triclinic box = (-3.034395 -3.034395 -3.0336345) to (3.034395 3.034395 3.0336345) with tilt (0 0 0) triclinic box = (-3.034395 -3.034395 -3.034395) to (3.034395 3.034395 3.034395) with tilt (0 0 0) triclinic box = (-3.034395 -3.034395 -3.034395) to (3.034395 3.034395 3.034395) with tilt (0 0 0) triclinic box = (-3.034395 -3.034395 -3.034395) to (3.034395 3.034395 3.034395) with tilt (0 0 0) triclinic box = (-3.034395 -3.034395 -3.034395) to (3.034395 3.034395 3.034395) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.7014028e-14 -1.2229714 -4750.3447 -4750.3447 -4750.3447 -8.4225904e-12 -7.4218011e-12 -7.8876858e-12 -28.202391 -4688.2257 -4688.2257 -4688.2257 -8.3124504e-12 -7.3247482e-12 -7.7845406e-12 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0351555 -3.034395 -3.034395) to (3.0351555 3.034395 3.034395) with tilt (0 0 0) triclinic box = (-3.0351555 -3.0351555 -3.034395) to (3.0351555 3.0351555 3.034395) with tilt (0 0 0) triclinic box = (-3.0351555 -3.0351555 -3.0351555) to (3.0351555 3.0351555 3.0351555) with tilt (0 0 0) triclinic box = (-3.0351555 -3.0351555 -3.0351555) to (3.0351555 3.0351555 3.0351555) with tilt (0 0 0) triclinic box = (-3.0351555 -3.0351555 -3.0351555) to (3.0351555 3.0351555 3.0351555) with tilt (0 0 0) triclinic box = (-3.0351555 -3.0351555 -3.0351555) to (3.0351555 3.0351555 3.0351555) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.8347612e-14 -1.2228444 -4935.6617 -4935.6617 -4935.6617 1.2619003e-11 1.2655642e-11 1.4129835e-11 -28.199462 -4871.1194 -4871.1194 -4871.1194 1.2453988e-11 1.2490148e-11 1.3945063e-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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.035916 -3.0351555 -3.0351555) to (3.035916 3.0351555 3.0351555) with tilt (0 0 0) triclinic box = (-3.035916 -3.035916 -3.0351555) to (3.035916 3.035916 3.0351555) with tilt (0 0 0) triclinic box = (-3.035916 -3.035916 -3.035916) to (3.035916 3.035916 3.035916) with tilt (0 0 0) triclinic box = (-3.035916 -3.035916 -3.035916) to (3.035916 3.035916 3.035916) with tilt (0 0 0) triclinic box = (-3.035916 -3.035916 -3.035916) to (3.035916 3.035916 3.035916) with tilt (0 0 0) triclinic box = (-3.035916 -3.035916 -3.035916) to (3.035916 3.035916 3.035916) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0090419e-14 -1.2227124 -5119.7799 -5119.7799 -5119.7799 2.8140448e-11 2.9922579e-11 2.8903911e-11 -28.196419 -5052.8299 -5052.8299 -5052.8299 2.7772463e-11 2.953129e-11 2.8525942e-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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0366765 -3.035916 -3.035916) to (3.0366765 3.035916 3.035916) with tilt (0 0 0) triclinic box = (-3.0366765 -3.0366765 -3.035916) to (3.0366765 3.0366765 3.035916) with tilt (0 0 0) triclinic box = (-3.0366765 -3.0366765 -3.0366765) to (3.0366765 3.0366765 3.0366765) with tilt (0 0 0) triclinic box = (-3.0366765 -3.0366765 -3.0366765) to (3.0366765 3.0366765 3.0366765) with tilt (0 0 0) triclinic box = (-3.0366765 -3.0366765 -3.0366765) to (3.0366765 3.0366765 3.0366765) with tilt (0 0 0) triclinic box = (-3.0366765 -3.0366765 -3.0366765) to (3.0366765 3.0366765 3.0366765) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.6118553e-14 -1.2225756 -5302.7054 -5302.7054 -5302.7054 -2.0860562e-11 -1.1493915e-11 -1.0564244e-11 -28.193264 -5233.3633 -5233.3633 -5233.3633 -2.0587774e-11 -1.1343612e-11 -1.0426098e-11 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.037437 -3.0366765 -3.0366765) to (3.037437 3.0366765 3.0366765) with tilt (0 0 0) triclinic box = (-3.037437 -3.037437 -3.0366765) to (3.037437 3.037437 3.0366765) with tilt (0 0 0) triclinic box = (-3.037437 -3.037437 -3.037437) to (3.037437 3.037437 3.037437) with tilt (0 0 0) triclinic box = (-3.037437 -3.037437 -3.037437) to (3.037437 3.037437 3.037437) with tilt (0 0 0) triclinic box = (-3.037437 -3.037437 -3.037437) to (3.037437 3.037437 3.037437) with tilt (0 0 0) triclinic box = (-3.037437 -3.037437 -3.037437) to (3.037437 3.037437 3.037437) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.8708691e-14 -1.2224339 -5484.4444 -5484.4444 -5484.4444 1.7870895e-11 2.0168597e-11 2.0340629e-11 -28.189996 -5412.7258 -5412.7258 -5412.7258 1.7637202e-11 1.9904857e-11 2.007464e-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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0381975 -3.037437 -3.037437) to (3.0381975 3.037437 3.037437) with tilt (0 0 0) triclinic box = (-3.0381975 -3.0381975 -3.037437) to (3.0381975 3.0381975 3.037437) with tilt (0 0 0) triclinic box = (-3.0381975 -3.0381975 -3.0381975) to (3.0381975 3.0381975 3.0381975) with tilt (0 0 0) triclinic box = (-3.0381975 -3.0381975 -3.0381975) to (3.0381975 3.0381975 3.0381975) with tilt (0 0 0) triclinic box = (-3.0381975 -3.0381975 -3.0381975) to (3.0381975 3.0381975 3.0381975) with tilt (0 0 0) triclinic box = (-3.0381975 -3.0381975 -3.0381975) to (3.0381975 3.0381975 3.0381975) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.6742016e-14 -1.2222874 -5665.0031 -5665.0031 -5665.0031 1.0024082e-12 1.1087731e-12 3.2661533e-13 -28.186617 -5590.9234 -5590.9234 -5590.9234 9.8930001e-13 1.094274e-12 3.2234427e-13 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.038958 -3.0381975 -3.0381975) to (3.038958 3.0381975 3.0381975) with tilt (0 0 0) triclinic box = (-3.038958 -3.038958 -3.0381975) to (3.038958 3.038958 3.0381975) with tilt (0 0 0) triclinic box = (-3.038958 -3.038958 -3.038958) to (3.038958 3.038958 3.038958) with tilt (0 0 0) triclinic box = (-3.038958 -3.038958 -3.038958) to (3.038958 3.038958 3.038958) with tilt (0 0 0) triclinic box = (-3.038958 -3.038958 -3.038958) to (3.038958 3.038958 3.038958) with tilt (0 0 0) triclinic box = (-3.038958 -3.038958 -3.038958) to (3.038958 3.038958 3.038958) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.4481663e-14 -1.2221361 -5844.3877 -5844.3877 -5844.3877 1.003803e-12 1.071439e-12 1.2732732e-12 -28.183128 -5767.9622 -5767.9622 -5767.9622 9.9067657e-13 1.057428e-12 1.2566229e-12 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0397185 -3.038958 -3.038958) to (3.0397185 3.038958 3.038958) with tilt (0 0 0) triclinic box = (-3.0397185 -3.0397185 -3.038958) to (3.0397185 3.0397185 3.038958) with tilt (0 0 0) triclinic box = (-3.0397185 -3.0397185 -3.0397185) to (3.0397185 3.0397185 3.0397185) with tilt (0 0 0) triclinic box = (-3.0397185 -3.0397185 -3.0397185) to (3.0397185 3.0397185 3.0397185) with tilt (0 0 0) triclinic box = (-3.0397185 -3.0397185 -3.0397185) to (3.0397185 3.0397185 3.0397185) with tilt (0 0 0) triclinic box = (-3.0397185 -3.0397185 -3.0397185) to (3.0397185 3.0397185 3.0397185) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.1872268e-14 -1.22198 -6022.6042 -6022.6042 -6022.6042 -1.1940047e-12 -2.5231798e-12 -2.2163646e-12 -28.179528 -5943.8483 -5943.8483 -5943.8483 -1.1783911e-12 -2.4901849e-12 -2.1873818e-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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.040479 -3.0397185 -3.0397185) to (3.040479 3.0397185 3.0397185) with tilt (0 0 0) triclinic box = (-3.040479 -3.040479 -3.0397185) to (3.040479 3.040479 3.0397185) with tilt (0 0 0) triclinic box = (-3.040479 -3.040479 -3.040479) to (3.040479 3.040479 3.040479) with tilt (0 0 0) triclinic box = (-3.040479 -3.040479 -3.040479) to (3.040479 3.040479 3.040479) with tilt (0 0 0) triclinic box = (-3.040479 -3.040479 -3.040479) to (3.040479 3.040479 3.040479) with tilt (0 0 0) triclinic box = (-3.040479 -3.040479 -3.040479) to (3.040479 3.040479 3.040479) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.364396e-14 -1.2218191 -6199.6588 -6199.6588 -6199.6588 5.0168465e-12 4.0392046e-12 4.0006135e-12 -28.175818 -6118.5876 -6118.5876 -6118.5876 4.9512426e-12 3.986385e-12 3.9482986e-12 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0412395 -3.040479 -3.040479) to (3.0412395 3.040479 3.040479) with tilt (0 0 0) triclinic box = (-3.0412395 -3.0412395 -3.040479) to (3.0412395 3.0412395 3.040479) with tilt (0 0 0) triclinic box = (-3.0412395 -3.0412395 -3.0412395) to (3.0412395 3.0412395 3.0412395) with tilt (0 0 0) triclinic box = (-3.0412395 -3.0412395 -3.0412395) to (3.0412395 3.0412395 3.0412395) with tilt (0 0 0) triclinic box = (-3.0412395 -3.0412395 -3.0412395) to (3.0412395 3.0412395 3.0412395) with tilt (0 0 0) triclinic box = (-3.0412395 -3.0412395 -3.0412395) to (3.0412395 3.0412395 3.0412395) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.2664835e-14 -1.2216535 -6375.5576 -6375.5576 -6375.5576 -8.836096e-12 -9.0535438e-12 -8.8543059e-12 -28.172 -6292.1861 -6292.1861 -6292.1861 -8.7205487e-12 -8.935153e-12 -8.7385205e-12 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.042 -3.0412395 -3.0412395) to (3.042 3.0412395 3.0412395) with tilt (0 0 0) triclinic box = (-3.042 -3.042 -3.0412395) to (3.042 3.042 3.0412395) with tilt (0 0 0) triclinic box = (-3.042 -3.042 -3.042) to (3.042 3.042 3.042) with tilt (0 0 0) triclinic box = (-3.042 -3.042 -3.042) to (3.042 3.042 3.042) with tilt (0 0 0) triclinic box = (-3.042 -3.042 -3.042) to (3.042 3.042 3.042) with tilt (0 0 0) triclinic box = (-3.042 -3.042 -3.042) to (3.042 3.042 3.042) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.1429344e-14 -1.2214832 -6550.3064 -6550.3064 -6550.3064 -5.6194351e-12 -9.5434064e-12 -9.4385103e-12 -28.168073 -6464.6498 -6464.6498 -6464.6498 -5.5459513e-12 -9.4186098e-12 -9.3150854e-12 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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0427605 -3.042 -3.042) to (3.0427605 3.042 3.042) with tilt (0 0 0) triclinic box = (-3.0427605 -3.0427605 -3.042) to (3.0427605 3.0427605 3.042) with tilt (0 0 0) triclinic box = (-3.0427605 -3.0427605 -3.0427605) to (3.0427605 3.0427605 3.0427605) with tilt (0 0 0) triclinic box = (-3.0427605 -3.0427605 -3.0427605) to (3.0427605 3.0427605 3.0427605) with tilt (0 0 0) triclinic box = (-3.0427605 -3.0427605 -3.0427605) to (3.0427605 3.0427605 3.0427605) with tilt (0 0 0) triclinic box = (-3.0427605 -3.0427605 -3.0427605) to (3.0427605 3.0427605 3.0427605) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.1949298e-14 -1.2213083 -6723.9114 -6723.9114 -6723.9114 6.9521804e-13 8.7918343e-13 1.5572884e-12 -28.164038 -6635.9846 -6635.9846 -6635.9846 6.8612686e-13 8.6768659e-13 1.5369242e-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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.043521 -3.0427605 -3.0427605) to (3.043521 3.0427605 3.0427605) with tilt (0 0 0) triclinic box = (-3.043521 -3.043521 -3.0427605) to (3.043521 3.043521 3.0427605) with tilt (0 0 0) triclinic box = (-3.043521 -3.043521 -3.043521) to (3.043521 3.043521 3.043521) with tilt (0 0 0) triclinic box = (-3.043521 -3.043521 -3.043521) to (3.043521 3.043521 3.043521) with tilt (0 0 0) triclinic box = (-3.043521 -3.043521 -3.043521) to (3.043521 3.043521 3.043521) with tilt (0 0 0) triclinic box = (-3.043521 -3.043521 -3.043521) to (3.043521 3.043521 3.043521) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.4060405e-14 -1.2211287 -6896.3785 -6896.3785 -6896.3785 1.936174e-11 1.716436e-11 1.6995495e-11 -28.159896 -6806.1964 -6806.1964 -6806.1964 1.9108552e-11 1.6939906e-11 1.677325e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0442815 -3.043521 -3.043521) to (3.0442815 3.043521 3.043521) with tilt (0 0 0) triclinic box = (-3.0442815 -3.0442815 -3.043521) to (3.0442815 3.0442815 3.043521) with tilt (0 0 0) triclinic box = (-3.0442815 -3.0442815 -3.0442815) to (3.0442815 3.0442815 3.0442815) with tilt (0 0 0) triclinic box = (-3.0442815 -3.0442815 -3.0442815) to (3.0442815 3.0442815 3.0442815) with tilt (0 0 0) triclinic box = (-3.0442815 -3.0442815 -3.0442815) to (3.0442815 3.0442815 3.0442815) with tilt (0 0 0) triclinic box = (-3.0442815 -3.0442815 -3.0442815) to (3.0442815 3.0442815 3.0442815) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.3359912e-14 -1.2209444 -7067.7136 -7067.7136 -7067.7136 1.2941586e-11 8.011865e-12 8.898275e-12 -28.155647 -6975.291 -6975.291 -6975.291 1.2772353e-11 7.907096e-12 8.7819146e-12 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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.045042 -3.0442815 -3.0442815) to (3.045042 3.0442815 3.0442815) with tilt (0 0 0) triclinic box = (-3.045042 -3.045042 -3.0442815) to (3.045042 3.045042 3.0442815) with tilt (0 0 0) triclinic box = (-3.045042 -3.045042 -3.045042) to (3.045042 3.045042 3.045042) with tilt (0 0 0) triclinic box = (-3.045042 -3.045042 -3.045042) to (3.045042 3.045042 3.045042) with tilt (0 0 0) triclinic box = (-3.045042 -3.045042 -3.045042) to (3.045042 3.045042 3.045042) with tilt (0 0 0) triclinic box = (-3.045042 -3.045042 -3.045042) to (3.045042 3.045042 3.045042) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.1467859e-14 -1.2207556 -7237.9226 -7237.9226 -7237.9226 -1.680463e-11 -1.1000325e-11 -1.1909549e-11 -28.151293 -7143.2742 -7143.2742 -7143.2742 -1.658488e-11 -1.0856477e-11 -1.1753811e-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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0458025 -3.045042 -3.045042) to (3.0458025 3.045042 3.045042) with tilt (0 0 0) triclinic box = (-3.0458025 -3.0458025 -3.045042) to (3.0458025 3.0458025 3.045042) with tilt (0 0 0) triclinic box = (-3.0458025 -3.0458025 -3.0458025) to (3.0458025 3.0458025 3.0458025) with tilt (0 0 0) triclinic box = (-3.0458025 -3.0458025 -3.0458025) to (3.0458025 3.0458025 3.0458025) with tilt (0 0 0) triclinic box = (-3.0458025 -3.0458025 -3.0458025) to (3.0458025 3.0458025 3.0458025) with tilt (0 0 0) triclinic box = (-3.0458025 -3.0458025 -3.0458025) to (3.0458025 3.0458025 3.0458025) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.226464e-14 -1.2205622 -7407.0114 -7407.0114 -7407.0114 -1.5075198e-11 -1.2751589e-11 -1.3414868e-11 -28.146832 -7310.1519 -7310.1519 -7310.1519 -1.4878064e-11 -1.258484e-11 -1.3239446e-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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.046563 -3.0458025 -3.0458025) to (3.046563 3.0458025 3.0458025) with tilt (0 0 0) triclinic box = (-3.046563 -3.046563 -3.0458025) to (3.046563 3.046563 3.0458025) with tilt (0 0 0) triclinic box = (-3.046563 -3.046563 -3.046563) to (3.046563 3.046563 3.046563) with tilt (0 0 0) triclinic box = (-3.046563 -3.046563 -3.046563) to (3.046563 3.046563 3.046563) with tilt (0 0 0) triclinic box = (-3.046563 -3.046563 -3.046563) to (3.046563 3.046563 3.046563) with tilt (0 0 0) triclinic box = (-3.046563 -3.046563 -3.046563) to (3.046563 3.046563 3.046563) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.5574528e-14 -1.2203642 -7574.9859 -7574.9859 -7574.9859 1.3008434e-11 1.2545978e-11 1.2356307e-11 -28.142267 -7475.9299 -7475.9299 -7475.9299 1.2838326e-11 1.2381918e-11 1.2194727e-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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0473235 -3.046563 -3.046563) to (3.0473235 3.046563 3.046563) with tilt (0 0 0) triclinic box = (-3.0473235 -3.0473235 -3.046563) to (3.0473235 3.0473235 3.046563) with tilt (0 0 0) triclinic box = (-3.0473235 -3.0473235 -3.0473235) to (3.0473235 3.0473235 3.0473235) with tilt (0 0 0) triclinic box = (-3.0473235 -3.0473235 -3.0473235) to (3.0473235 3.0473235 3.0473235) with tilt (0 0 0) triclinic box = (-3.0473235 -3.0473235 -3.0473235) to (3.0473235 3.0473235 3.0473235) with tilt (0 0 0) triclinic box = (-3.0473235 -3.0473235 -3.0473235) to (3.0473235 3.0473235 3.0473235) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.4290291e-14 -1.2201617 -7741.8519 -7741.8519 -7741.8519 -2.0942937e-11 -2.5151968e-11 -2.4751615e-11 -28.137597 -7640.6138 -7640.6138 -7640.6138 -2.0669072e-11 -2.4823062e-11 -2.4427945e-11 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.048084 -3.0473235 -3.0473235) to (3.048084 3.0473235 3.0473235) with tilt (0 0 0) triclinic box = (-3.048084 -3.048084 -3.0473235) to (3.048084 3.048084 3.0473235) with tilt (0 0 0) triclinic box = (-3.048084 -3.048084 -3.048084) to (3.048084 3.048084 3.048084) with tilt (0 0 0) triclinic box = (-3.048084 -3.048084 -3.048084) to (3.048084 3.048084 3.048084) with tilt (0 0 0) triclinic box = (-3.048084 -3.048084 -3.048084) to (3.048084 3.048084 3.048084) with tilt (0 0 0) triclinic box = (-3.048084 -3.048084 -3.048084) to (3.048084 3.048084 3.048084) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.5892277e-14 -1.2199547 -7907.6152 -7907.6152 -7907.6152 7.5116422e-13 1.5812752e-11 1.4565777e-11 -28.132824 -7804.2094 -7804.2094 -7804.2094 7.4134145e-13 1.5605973e-11 1.4375304e-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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0488445 -3.048084 -3.048084) to (3.0488445 3.048084 3.048084) with tilt (0 0 0) triclinic box = (-3.0488445 -3.0488445 -3.048084) to (3.0488445 3.0488445 3.048084) with tilt (0 0 0) triclinic box = (-3.0488445 -3.0488445 -3.0488445) to (3.0488445 3.0488445 3.0488445) with tilt (0 0 0) triclinic box = (-3.0488445 -3.0488445 -3.0488445) to (3.0488445 3.0488445 3.0488445) with tilt (0 0 0) triclinic box = (-3.0488445 -3.0488445 -3.0488445) to (3.0488445 3.0488445 3.0488445) with tilt (0 0 0) triclinic box = (-3.0488445 -3.0488445 -3.0488445) to (3.0488445 3.0488445 3.0488445) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.5702109e-14 -1.2197432 -8072.2814 -8072.2814 -8072.2814 -1.3029222e-11 -7.9674409e-12 -6.9552974e-12 -28.127947 -7966.7223 -7966.7223 -7966.7223 -1.2858842e-11 -7.8632528e-12 -6.8643448e-12 Loop time of 4.51e-07 on 1 procs for 0 steps with 4 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.049605 -3.0488445 -3.0488445) to (3.049605 3.0488445 3.0488445) with tilt (0 0 0) triclinic box = (-3.049605 -3.049605 -3.0488445) to (3.049605 3.049605 3.0488445) with tilt (0 0 0) triclinic box = (-3.049605 -3.049605 -3.049605) to (3.049605 3.049605 3.049605) with tilt (0 0 0) triclinic box = (-3.049605 -3.049605 -3.049605) to (3.049605 3.049605 3.049605) with tilt (0 0 0) triclinic box = (-3.049605 -3.049605 -3.049605) to (3.049605 3.049605 3.049605) with tilt (0 0 0) triclinic box = (-3.049605 -3.049605 -3.049605) to (3.049605 3.049605 3.049605) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.3440553e-14 -1.2195273 -8235.8564 -8235.8564 -8235.8564 -1.5903841e-12 8.7540178e-13 7.5429037e-13 -28.122968 -8128.1583 -8128.1583 -8128.1583 -1.569587e-12 8.6395439e-13 7.4442672e-13 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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0503655 -3.049605 -3.049605) to (3.0503655 3.049605 3.049605) with tilt (0 0 0) triclinic box = (-3.0503655 -3.0503655 -3.049605) to (3.0503655 3.0503655 3.049605) with tilt (0 0 0) triclinic box = (-3.0503655 -3.0503655 -3.0503655) to (3.0503655 3.0503655 3.0503655) with tilt (0 0 0) triclinic box = (-3.0503655 -3.0503655 -3.0503655) to (3.0503655 3.0503655 3.0503655) with tilt (0 0 0) triclinic box = (-3.0503655 -3.0503655 -3.0503655) to (3.0503655 3.0503655 3.0503655) with tilt (0 0 0) triclinic box = (-3.0503655 -3.0503655 -3.0503655) to (3.0503655 3.0503655 3.0503655) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.1366757e-14 -1.219307 -8398.3458 -8398.3458 -8398.3458 2.9936736e-13 5.541481e-13 7.5584952e-13 -28.117887 -8288.5229 -8288.5229 -8288.5229 2.9545262e-13 5.4690165e-13 7.4596547e-13 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.051126 -3.0503655 -3.0503655) to (3.051126 3.0503655 3.0503655) with tilt (0 0 0) triclinic box = (-3.051126 -3.051126 -3.0503655) to (3.051126 3.051126 3.0503655) with tilt (0 0 0) triclinic box = (-3.051126 -3.051126 -3.051126) to (3.051126 3.051126 3.051126) with tilt (0 0 0) triclinic box = (-3.051126 -3.051126 -3.051126) to (3.051126 3.051126 3.051126) with tilt (0 0 0) triclinic box = (-3.051126 -3.051126 -3.051126) to (3.051126 3.051126 3.051126) with tilt (0 0 0) triclinic box = (-3.051126 -3.051126 -3.051126) to (3.051126 3.051126 3.051126) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.3427313e-14 -1.2190822 -8559.7554 -8559.7554 -8559.7554 1.6455018e-11 1.7116952e-11 1.7155141e-11 -28.112704 -8447.8218 -8447.8218 -8447.8218 1.623984e-11 1.6893119e-11 1.6930808e-11 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0518865 -3.051126 -3.051126) to (3.0518865 3.051126 3.051126) with tilt (0 0 0) triclinic box = (-3.0518865 -3.0518865 -3.051126) to (3.0518865 3.0518865 3.051126) with tilt (0 0 0) triclinic box = (-3.0518865 -3.0518865 -3.0518865) to (3.0518865 3.0518865 3.0518865) with tilt (0 0 0) triclinic box = (-3.0518865 -3.0518865 -3.0518865) to (3.0518865 3.0518865 3.0518865) with tilt (0 0 0) triclinic box = (-3.0518865 -3.0518865 -3.0518865) to (3.0518865 3.0518865 3.0518865) with tilt (0 0 0) triclinic box = (-3.0518865 -3.0518865 -3.0518865) to (3.0518865 3.0518865 3.0518865) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.0487531e-14 -1.2188531 -8720.0908 -8720.0908 -8720.0908 5.3233199e-12 6.2052398e-12 5.6455598e-12 -28.10742 -8606.0604 -8606.0604 -8606.0604 5.2537082e-12 6.1240956e-12 5.5717344e-12 Loop time of 4.61e-07 on 1 procs for 0 steps with 4 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.052647 -3.0518865 -3.0518865) to (3.052647 3.0518865 3.0518865) with tilt (0 0 0) triclinic box = (-3.052647 -3.052647 -3.0518865) to (3.052647 3.052647 3.0518865) with tilt (0 0 0) triclinic box = (-3.052647 -3.052647 -3.052647) to (3.052647 3.052647 3.052647) with tilt (0 0 0) triclinic box = (-3.052647 -3.052647 -3.052647) to (3.052647 3.052647 3.052647) with tilt (0 0 0) triclinic box = (-3.052647 -3.052647 -3.052647) to (3.052647 3.052647 3.052647) with tilt (0 0 0) triclinic box = (-3.052647 -3.052647 -3.052647) to (3.052647 3.052647 3.052647) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.2675066e-14 -1.2186196 -8879.3575 -8879.3575 -8879.3575 -1.8967237e-11 -1.7307458e-11 -1.8072206e-11 -28.102035 -8763.2445 -8763.2445 -8763.2445 -1.8719207e-11 -1.7081133e-11 -1.783588e-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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0534075 -3.052647 -3.052647) to (3.0534075 3.052647 3.052647) with tilt (0 0 0) triclinic box = (-3.0534075 -3.0534075 -3.052647) to (3.0534075 3.0534075 3.052647) with tilt (0 0 0) triclinic box = (-3.0534075 -3.0534075 -3.0534075) to (3.0534075 3.0534075 3.0534075) with tilt (0 0 0) triclinic box = (-3.0534075 -3.0534075 -3.0534075) to (3.0534075 3.0534075 3.0534075) with tilt (0 0 0) triclinic box = (-3.0534075 -3.0534075 -3.0534075) to (3.0534075 3.0534075 3.0534075) with tilt (0 0 0) triclinic box = (-3.0534075 -3.0534075 -3.0534075) to (3.0534075 3.0534075 3.0534075) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.2962725e-14 -1.2183818 -9037.5612 -9037.5612 -9037.5612 -1.1835216e-11 -1.1166296e-11 -1.1284839e-11 -28.096551 -8919.3794 -8919.3794 -8919.3794 -1.168045e-11 -1.1020278e-11 -1.113727e-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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.054168 -3.0534075 -3.0534075) to (3.054168 3.0534075 3.0534075) with tilt (0 0 0) triclinic box = (-3.054168 -3.054168 -3.0534075) to (3.054168 3.054168 3.0534075) with tilt (0 0 0) triclinic box = (-3.054168 -3.054168 -3.054168) to (3.054168 3.054168 3.054168) with tilt (0 0 0) triclinic box = (-3.054168 -3.054168 -3.054168) to (3.054168 3.054168 3.054168) with tilt (0 0 0) triclinic box = (-3.054168 -3.054168 -3.054168) to (3.054168 3.054168 3.054168) with tilt (0 0 0) triclinic box = (-3.054168 -3.054168 -3.054168) to (3.054168 3.054168 3.054168) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.6477826e-14 -1.2181396 -9194.7074 -9194.7074 -9194.7074 1.6181682e-11 1.3823175e-11 1.3061684e-11 -28.090968 -9074.4706 -9074.4706 -9074.4706 1.5970078e-11 1.3642413e-11 1.289088e-11 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0549285 -3.054168 -3.054168) to (3.0549285 3.054168 3.054168) with tilt (0 0 0) triclinic box = (-3.0549285 -3.0549285 -3.054168) to (3.0549285 3.0549285 3.054168) with tilt (0 0 0) triclinic box = (-3.0549285 -3.0549285 -3.0549285) to (3.0549285 3.0549285 3.0549285) with tilt (0 0 0) triclinic box = (-3.0549285 -3.0549285 -3.0549285) to (3.0549285 3.0549285 3.0549285) with tilt (0 0 0) triclinic box = (-3.0549285 -3.0549285 -3.0549285) to (3.0549285 3.0549285 3.0549285) with tilt (0 0 0) triclinic box = (-3.0549285 -3.0549285 -3.0549285) to (3.0549285 3.0549285 3.0549285) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.5406025e-14 -1.2178932 -9350.8017 -9350.8017 -9350.8017 -2.7372067e-13 1.7015069e-12 1.5915959e-12 -28.085286 -9228.5237 -9228.5237 -9228.5237 -2.701413e-13 1.6792567e-12 1.570783e-12 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.055689 -3.0549285 -3.0549285) to (3.055689 3.0549285 3.0549285) with tilt (0 0 0) triclinic box = (-3.055689 -3.055689 -3.0549285) to (3.055689 3.055689 3.0549285) with tilt (0 0 0) triclinic box = (-3.055689 -3.055689 -3.055689) to (3.055689 3.055689 3.055689) with tilt (0 0 0) triclinic box = (-3.055689 -3.055689 -3.055689) to (3.055689 3.055689 3.055689) with tilt (0 0 0) triclinic box = (-3.055689 -3.055689 -3.055689) to (3.055689 3.055689 3.055689) with tilt (0 0 0) triclinic box = (-3.055689 -3.055689 -3.055689) to (3.055689 3.055689 3.055689) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.3444164e-14 -1.2176426 -9505.8495 -9505.8495 -9505.8495 -1.8723726e-12 -2.8513288e-13 -2.6401193e-13 -28.079505 -9381.5441 -9381.5441 -9381.5441 -1.8478881e-12 -2.8140427e-13 -2.6055951e-13 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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0564495 -3.055689 -3.055689) to (3.0564495 3.055689 3.055689) with tilt (0 0 0) triclinic box = (-3.0564495 -3.0564495 -3.055689) to (3.0564495 3.0564495 3.055689) with tilt (0 0 0) triclinic box = (-3.0564495 -3.0564495 -3.0564495) to (3.0564495 3.0564495 3.0564495) with tilt (0 0 0) triclinic box = (-3.0564495 -3.0564495 -3.0564495) to (3.0564495 3.0564495 3.0564495) with tilt (0 0 0) triclinic box = (-3.0564495 -3.0564495 -3.0564495) to (3.0564495 3.0564495 3.0564495) with tilt (0 0 0) triclinic box = (-3.0564495 -3.0564495 -3.0564495) to (3.0564495 3.0564495 3.0564495) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.4106141e-14 -1.2173877 -9659.8564 -9659.8564 -9659.8564 -7.3783752e-12 -7.3235017e-12 -8.0748465e-12 -28.073627 -9533.537 -9533.537 -9533.537 -7.2818901e-12 -7.2277342e-12 -7.9692539e-12 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.05721 -3.0564495 -3.0564495) to (3.05721 3.0564495 3.0564495) with tilt (0 0 0) triclinic box = (-3.05721 -3.05721 -3.0564495) to (3.05721 3.05721 3.0564495) with tilt (0 0 0) triclinic box = (-3.05721 -3.05721 -3.05721) to (3.05721 3.05721 3.05721) with tilt (0 0 0) triclinic box = (-3.05721 -3.05721 -3.05721) to (3.05721 3.05721 3.05721) with tilt (0 0 0) triclinic box = (-3.05721 -3.05721 -3.05721) to (3.05721 3.05721 3.05721) with tilt (0 0 0) triclinic box = (-3.05721 -3.05721 -3.05721) to (3.05721 3.05721 3.05721) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 1.5810433e-14 -1.2171286 -9812.8278 -9812.8278 -9812.8278 -6.6104868e-12 -5.7890529e-12 -5.6477536e-12 -28.067652 -9684.5081 -9684.5081 -9684.5081 -6.5240432e-12 -5.713351e-12 -5.5738994e-12 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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 2792.8330175828054962 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (-3.02679 -3.05721 -3.05721) to (3.02679 3.05721 3.05721) with tilt (0 0 0) triclinic box = (-3.02679 -3.02679 -3.05721) to (3.02679 3.02679 3.05721) with tilt (0 0 0) triclinic box = (-3.02679 -3.02679 -3.02679) to (3.02679 3.02679 3.02679) with tilt (0 0 0) triclinic box = (-3.02679 -3.02679 -3.02679) to (3.02679 3.02679 3.02679) with tilt (0 0 0) triclinic box = (-3.02679 -3.02679 -3.02679) to (3.02679 3.02679 3.02679) with tilt (0 0 0) triclinic box = (-3.02679 -3.02679 -3.02679) to (3.02679 3.02679 3.02679) with tilt (0 0 0) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 0 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 7.057 | 7.057 | 7.057 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -1.2239657 -2829.8381 -2829.8381 -2829.8381 2.205987e-11 1.8458923e-11 1.8076445e-11 -28.22532 -2792.833 -2792.833 -2792.833 2.1771399e-11 1.8217541e-11 1.7840064e-11 36 0 -1.2244761 -1.3007977e-05 -1.3007977e-05 -1.3007979e-05 -2.1891145e-12 -3.4340774e-12 -3.1662018e-12 -28.23709 -1.2837875e-05 -1.2837875e-05 -1.2837877e-05 -2.1604881e-12 -3.3891709e-12 -3.1247982e-12 Loop time of 0.000683954 on 1 procs for 36 steps with 4 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -28.2253202248672 -28.2370901146786 -28.2370901146791 Force two-norm initial, final = 15.650144 7.1446408e-08 Force max component initial, final = 9.035615 4.1249606e-08 Final line search alpha, max atom move = 1 4.1249606e-08 Iterations, force evaluations = 36 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0002754 | 0.0002754 | 0.0002754 | 0.0 | 40.27 Bond | 5.558e-06 | 5.558e-06 | 5.558e-06 | 0.0 | 0.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010024 | 0.00010024 | 0.00010024 | 0.0 | 14.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.933e-06 | 2.933e-06 | 2.933e-06 | 0.0 | 0.43 Other | | 0.0002998 | | | 43.84 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 36 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 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 36 2.2675742e-14 -1.2244761 -1.3007968e-05 -1.300797e-05 -1.3007977e-05 -2.6447226e-12 -9.265861e-13 4.1718331e-13 -28.23709 -1.2837866e-05 -1.2837868e-05 -1.2837875e-05 -2.6101383e-12 -9.1446938e-13 4.1172792e-13 37 2.2675742e-14 -1.2244761 -1.3007977e-05 -1.3007977e-05 -1.3007979e-05 -2.1891145e-12 -3.4340774e-12 -3.1662018e-12 -28.23709 -1.2837875e-05 -1.2837875e-05 -1.2837877e-05 -2.1604881e-12 -3.3891709e-12 -3.1247982e-12 Loop time of 5.1357e-05 on 1 procs for 1 steps with 4 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -28.2370901146791 -28.2370901146791 -28.2370901146791 Force two-norm initial, final = 1.4839606e-12 1.4831545e-12 Force max component initial, final = 5.2291504e-13 5.2291504e-13 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9147e-05 | 1.9147e-05 | 1.9147e-05 | 0.0 | 37.28 Bond | 6.21e-07 | 6.21e-07 | 6.21e-07 | 0.0 | 1.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.154e-06 | 8.154e-06 | 8.154e-06 | 0.0 | 15.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.344e-05 | | | 45.63 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (6.03280397509513, 0.0, 0.0) Angstrom Relaxed b = (-5.60012307263104e-17, 6.03280397509513, 0.0) Angstrom Relaxed c = (-1.46465072243442e-16, -1.54999872381671e-16, 6.03280397509513) Angstrom Energy per atom = -1.22447610958336 eV/atom ====================================== 6.03280397509513 6.03280397509513 6.03280397509513 -5.60012307263104e-17 -1.46465072243442e-16 -1.54999872381671e-16 -1.22447610958336 System init for write_data ... Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:00 sym.txt Found 1 input files LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0