model name: Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 AFLOW prototype label: AB_cF8_225_a_b 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_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # ============================================================== Input datafile = input0.dat ============================================================== Reading data file ... orthogonal box = (0 0 0) to (4.253 4.253 4.253) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 12 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 4 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = 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 = (0 0 0) to (4.253 4.253 4.253) with tilt (0 0 0) Setting atom values ... 4 settings made for charge Setting atom values ... 4 settings made for charge Setting atom values ... 4 settings made for charge =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (0 0 0) to (4.231735 4.253 4.253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.231735 4.231735 4.253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.231735 4.231735 4.231735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.231735 4.231735 4.231735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.231735 4.231735 4.231735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.231735 4.231735 4.231735) 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_579243392924_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) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433842 estimated absolute RMS force accuracy = 1.7637631e-05 estimated relative force accuracy = 1.2248657e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric 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 = 22 ghost atom cutoff = 22 binsize = 11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair born/coul/long/cs, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 1.6093377e-13 -13.664752 -11423.68 -11423.68 -11423.68 4.459657e-11 8.5407338e-09 8.7833814e-09 -13.664752 -11423.68 -11423.68 -11423.68 4.459657e-11 8.5407338e-09 8.7833814e-09 Loop time of 1.653e-06 on 1 procs for 0 steps with 12 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 Kspace | 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 | | 1.653e-06 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2327983 4.231735 4.231735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2327983 4.2327983 4.231735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2327983 4.2327983 4.2327983) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2327983 4.2327983 4.2327983) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2327983 4.2327983 4.2327983) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2327983 4.2327983 4.2327983) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433587 estimated absolute RMS force accuracy = 1.7635858e-05 estimated relative force accuracy = 1.2247425e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 5.5899729e-14 -13.6647 -13137.746 -13137.746 -13137.746 2.4037068e-10 1.8715668e-09 1.588504e-09 -13.6647 -13137.746 -13137.746 -13137.746 2.4037068e-10 1.8715668e-09 1.588504e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2338615 4.2327983 4.2327983) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2338615 4.2338615 4.2327983) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2338615 4.2338615 4.2338615) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2338615 4.2338615 4.2338615) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2338615 4.2338615 4.2338615) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2338615 4.2338615 4.2338615) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433331 estimated absolute RMS force accuracy = 1.7634092e-05 estimated relative force accuracy = 1.2246199e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 1.0258461e-13 -13.664656 -14845.393 -14845.393 -14845.393 -3.7709539e-10 -1.0334098e-08 -1.0818465e-08 -13.664656 -14845.393 -14845.393 -14845.393 -3.7709539e-10 -1.0334098e-08 -1.0818465e-08 Loop time of 6.51e-07 on 1 procs for 0 steps with 12 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2349248 4.2338615 4.2338615) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2349248 4.2349248 4.2338615) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2349248 4.2349248 4.2349248) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2349248 4.2349248 4.2349248) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2349248 4.2349248 4.2349248) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2349248 4.2349248 4.2349248) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433076 estimated absolute RMS force accuracy = 1.7632335e-05 estimated relative force accuracy = 1.2244979e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 6.2269634e-14 -13.664631 -16551.18 -16551.18 -16551.18 -1.3107333e-10 -6.138991e-09 -6.3375454e-09 -13.664631 -16551.18 -16551.18 -16551.18 -1.3107333e-10 -6.138991e-09 -6.3375454e-09 Loop time of 5.61e-07 on 1 procs for 0 steps with 12 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.235988 4.2349248 4.2349248) with tilt (0 0 0) triclinic box = (0 0 0) to (4.235988 4.235988 4.2349248) with tilt (0 0 0) triclinic box = (0 0 0) to (4.235988 4.235988 4.235988) with tilt (0 0 0) triclinic box = (0 0 0) to (4.235988 4.235988 4.235988) with tilt (0 0 0) triclinic box = (0 0 0) to (4.235988 4.235988 4.235988) with tilt (0 0 0) triclinic box = (0 0 0) to (4.235988 4.235988 4.235988) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843282 estimated absolute RMS force accuracy = 1.7630586e-05 estimated relative force accuracy = 1.2243765e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 1.9052815e-13 -13.664559 -18246.742 -18246.742 -18246.742 -3.8011855e-10 8.1488621e-09 8.5067305e-09 -13.664559 -18246.742 -18246.742 -18246.742 -3.8011855e-10 8.1488621e-09 8.5067305e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2370513 4.235988 4.235988) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2370513 4.2370513 4.235988) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2370513 4.2370513 4.2370513) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2370513 4.2370513 4.2370513) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2370513 4.2370513 4.2370513) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2370513 4.2370513 4.2370513) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432565 estimated absolute RMS force accuracy = 1.7628846e-05 estimated relative force accuracy = 1.2242556e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 2.2405688e-13 -13.664497 -19938.51 -19938.51 -19938.51 -3.0363104e-10 1.0029755e-08 1.0009597e-08 -13.664497 -19938.51 -19938.51 -19938.51 -3.0363104e-10 1.0029755e-08 1.0009597e-08 Loop time of 4.4e-07 on 1 procs for 0 steps with 12 atoms 227.3% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2381145 4.2370513 4.2370513) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2381145 4.2381145 4.2370513) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2381145 4.2381145 4.2381145) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2381145 4.2381145 4.2381145) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2381145 4.2381145 4.2381145) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2381145 4.2381145 4.2381145) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843231 estimated absolute RMS force accuracy = 1.7627113e-05 estimated relative force accuracy = 1.2241353e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 7.5293938e-14 -13.664454 -21627.559 -21627.559 -21627.559 7.2066084e-10 -3.4477784e-09 -3.1279549e-09 -13.664454 -21627.559 -21627.559 -21627.559 7.2066084e-10 -3.4477784e-09 -3.1279549e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 12 atoms 415.8% 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 Kspace | 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 | | 4.81e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2391778 4.2381145 4.2381145) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2391778 4.2391778 4.2381145) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2391778 4.2391778 4.2391778) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2391778 4.2391778 4.2391778) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2391778 4.2391778 4.2391778) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2391778 4.2391778 4.2391778) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432055 estimated absolute RMS force accuracy = 1.7625389e-05 estimated relative force accuracy = 1.2240155e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 2.8128194e-13 -13.664376 -23305.916 -23305.916 -23305.916 1.2797325e-11 -1.3195577e-08 -1.2662438e-08 -13.664376 -23305.916 -23305.916 -23305.916 1.2797325e-11 -1.3195577e-08 -1.2662438e-08 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.240241 4.2391778 4.2391778) with tilt (0 0 0) triclinic box = (0 0 0) to (4.240241 4.240241 4.2391778) with tilt (0 0 0) triclinic box = (0 0 0) to (4.240241 4.240241 4.240241) with tilt (0 0 0) triclinic box = (0 0 0) to (4.240241 4.240241 4.240241) with tilt (0 0 0) triclinic box = (0 0 0) to (4.240241 4.240241 4.240241) with tilt (0 0 0) triclinic box = (0 0 0) to (4.240241 4.240241 4.240241) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184318 estimated absolute RMS force accuracy = 1.7623674e-05 estimated relative force accuracy = 1.2238964e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 1.3809093e-13 -13.664279 -24921.1 -24921.1 -24921.1 -4.2045171e-11 -7.6129723e-09 -7.828236e-09 -13.664279 -24921.1 -24921.1 -24921.1 -4.2045171e-11 -7.6129723e-09 -7.828236e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2413042 4.240241 4.240241) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2413042 4.2413042 4.240241) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2413042 4.2413042 4.2413042) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2413042 4.2413042 4.2413042) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2413042 4.2413042 4.2413042) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2413042 4.2413042 4.2413042) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431544 estimated absolute RMS force accuracy = 1.7621967e-05 estimated relative force accuracy = 1.2237779e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 7.9034002e-14 -13.664206 -26591.529 -26591.529 -26591.529 4.3485532e-10 3.0198937e-09 3.3646029e-09 -13.664206 -26591.529 -26591.529 -26591.529 4.3485532e-10 3.0198937e-09 3.3646029e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2423675 4.2413042 4.2413042) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2423675 4.2423675 4.2413042) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2423675 4.2423675 4.2423675) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2423675 4.2423675 4.2423675) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2423675 4.2423675 4.2423675) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2423675 4.2423675 4.2423675) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431289 estimated absolute RMS force accuracy = 1.7620269e-05 estimated relative force accuracy = 1.22366e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 3.9286283e-14 -13.664122 -28255.533 -28255.533 -28255.533 -4.0005524e-10 6.1017051e-10 -3.2085611e-10 -13.664122 -28255.533 -28255.533 -28255.533 -4.0005524e-10 6.1017051e-10 -3.2085611e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2434307 4.2423675 4.2423675) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2434307 4.2434307 4.2423675) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2434307 4.2434307 4.2434307) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2434307 4.2434307 4.2434307) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2434307 4.2434307 4.2434307) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2434307 4.2434307 4.2434307) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431035 estimated absolute RMS force accuracy = 1.761858e-05 estimated relative force accuracy = 1.2235426e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 7.1664896e-14 -13.664038 -29916.492 -29916.492 -29916.492 9.9709981e-11 -2.8318599e-09 -2.3870129e-09 -13.664038 -29916.492 -29916.492 -29916.492 9.9709981e-11 -2.8318599e-09 -2.3870129e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.244494 4.2434307 4.2434307) with tilt (0 0 0) triclinic box = (0 0 0) to (4.244494 4.244494 4.2434307) with tilt (0 0 0) triclinic box = (0 0 0) to (4.244494 4.244494 4.244494) with tilt (0 0 0) triclinic box = (0 0 0) to (4.244494 4.244494 4.244494) with tilt (0 0 0) triclinic box = (0 0 0) to (4.244494 4.244494 4.244494) with tilt (0 0 0) triclinic box = (0 0 0) to (4.244494 4.244494 4.244494) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843078 estimated absolute RMS force accuracy = 1.7616899e-05 estimated relative force accuracy = 1.2234259e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 5.3151927e-14 -13.66395 -31573.218 -31573.218 -31573.218 -1.806832e-10 -1.7205963e-09 -2.3080895e-09 -13.66395 -31573.218 -31573.218 -31573.218 -1.806832e-10 -1.7205963e-09 -2.3080895e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2455573 4.244494 4.244494) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2455573 4.2455573 4.244494) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2455573 4.2455573 4.2455573) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2455573 4.2455573 4.2455573) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2455573 4.2455573 4.2455573) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2455573 4.2455573 4.2455573) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430525 estimated absolute RMS force accuracy = 1.7615228e-05 estimated relative force accuracy = 1.2233098e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 7.2983286e-14 -13.663834 -33218.322 -33218.322 -33218.322 4.4429825e-10 1.8246342e-09 2.3242454e-09 -13.663834 -33218.322 -33218.322 -33218.322 4.4429825e-10 1.8246342e-09 2.3242454e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2466205 4.2455573 4.2455573) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2466205 4.2466205 4.2455573) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2466205 4.2466205 4.2466205) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2466205 4.2466205 4.2466205) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2466205 4.2466205 4.2466205) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2466205 4.2466205 4.2466205) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843027 estimated absolute RMS force accuracy = 1.7613565e-05 estimated relative force accuracy = 1.2231944e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 2.5033448e-13 -13.663753 -34864.03 -34864.03 -34864.03 -1.0112334e-09 -1.3667551e-08 -1.3835396e-08 -13.663753 -34864.03 -34864.03 -34864.03 -1.0112334e-09 -1.3667551e-08 -1.3835396e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2476838 4.2466205 4.2466205) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2476838 4.2476838 4.2466205) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2476838 4.2476838 4.2476838) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2476838 4.2476838 4.2476838) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2476838 4.2476838 4.2476838) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2476838 4.2476838 4.2476838) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430015 estimated absolute RMS force accuracy = 1.7611912e-05 estimated relative force accuracy = 1.2230796e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 6.8514638e-14 -13.663641 -36503.409 -36503.409 -36503.409 -5.4654011e-10 -2.959865e-09 -2.9957047e-09 -13.663641 -36503.409 -36503.409 -36503.409 -5.4654011e-10 -2.959865e-09 -2.9957047e-09 Loop time of 5.41e-07 on 1 procs for 0 steps with 12 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.248747 4.2476838 4.2476838) with tilt (0 0 0) triclinic box = (0 0 0) to (4.248747 4.248747 4.2476838) with tilt (0 0 0) triclinic box = (0 0 0) to (4.248747 4.248747 4.248747) with tilt (0 0 0) triclinic box = (0 0 0) to (4.248747 4.248747 4.248747) with tilt (0 0 0) triclinic box = (0 0 0) to (4.248747 4.248747 4.248747) with tilt (0 0 0) triclinic box = (0 0 0) to (4.248747 4.248747 4.248747) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18429761 estimated absolute RMS force accuracy = 1.7610268e-05 estimated relative force accuracy = 1.2229654e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 6.2642599e-14 -13.663519 -38135.653 -38135.653 -38135.653 1.7786579e-09 3.247114e-09 3.4702096e-09 -13.663519 -38135.653 -38135.653 -38135.653 1.7786579e-09 3.247114e-09 3.4702096e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2498103 4.248747 4.248747) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2498103 4.2498103 4.248747) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2498103 4.2498103 4.2498103) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2498103 4.2498103 4.2498103) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2498103 4.2498103 4.2498103) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2498103 4.2498103 4.2498103) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18429506 estimated absolute RMS force accuracy = 1.7608633e-05 estimated relative force accuracy = 1.2228519e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 1.06401e-13 -13.663418 -39763.304 -39763.304 -39763.304 1.1334336e-09 -5.821153e-09 -5.1588535e-09 -13.663418 -39763.304 -39763.304 -39763.304 1.1334336e-09 -5.821153e-09 -5.1588535e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2508735 4.2498103 4.2498103) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2508735 4.2508735 4.2498103) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2508735 4.2508735 4.2508735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2508735 4.2508735 4.2508735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2508735 4.2508735 4.2508735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2508735 4.2508735 4.2508735) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18429252 estimated absolute RMS force accuracy = 1.7607007e-05 estimated relative force accuracy = 1.222739e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 8.4370011e-14 -13.663287 -41384.401 -41384.401 -41384.401 1.8036698e-10 5.1829504e-09 4.7301975e-09 -13.663287 -41384.401 -41384.401 -41384.401 1.8036698e-10 5.1829504e-09 4.7301975e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2519368 4.2508735 4.2508735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2519368 4.2519368 4.2508735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2519368 4.2519368 4.2519368) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2519368 4.2519368 4.2519368) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2519368 4.2519368 4.2519368) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2519368 4.2519368 4.2519368) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18428997 estimated absolute RMS force accuracy = 1.7605392e-05 estimated relative force accuracy = 1.2226268e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 2.9146824e-13 -13.663148 -43001.031 -43001.031 -43001.031 -5.6719948e-10 -1.1168069e-08 -1.1332498e-08 -13.663148 -43001.031 -43001.031 -43001.031 -5.6719948e-10 -1.1168069e-08 -1.1332498e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.253 4.2519368 4.2519368) with tilt (0 0 0) triclinic box = (0 0 0) to (4.253 4.253 4.2519368) with tilt (0 0 0) triclinic box = (0 0 0) to (4.253 4.253 4.253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.253 4.253 4.253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.253 4.253 4.253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.253 4.253 4.253) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18428743 estimated absolute RMS force accuracy = 1.7603785e-05 estimated relative force accuracy = 1.2225152e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 7.258083e-14 -13.663023 -44612.867 -44612.867 -44612.867 -4.8425471e-10 -3.8210717e-09 -3.9814276e-09 -13.663023 -44612.867 -44612.867 -44612.867 -4.8425471e-10 -3.8210717e-09 -3.9814276e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2540633 4.253 4.253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2540633 4.2540633 4.253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2540633 4.2540633 4.2540633) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2540633 4.2540633 4.2540633) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2540633 4.2540633 4.2540633) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2540633 4.2540633 4.2540633) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18428489 estimated absolute RMS force accuracy = 1.7602189e-05 estimated relative force accuracy = 1.2224044e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 6.0049188e-14 -13.662892 -46220.464 -46220.464 -46220.464 -2.56012e-11 -2.2878379e-09 -2.0120949e-09 -13.662892 -46220.464 -46220.464 -46220.464 -2.56012e-11 -2.2878379e-09 -2.0120949e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2551265 4.2540633 4.2540633) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2551265 4.2551265 4.2540633) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2551265 4.2551265 4.2551265) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2551265 4.2551265 4.2551265) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2551265 4.2551265 4.2551265) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2551265 4.2551265 4.2551265) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18428234 estimated absolute RMS force accuracy = 1.7600602e-05 estimated relative force accuracy = 1.2222942e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 2.7777086e-13 -13.662752 -47823.286 -47823.286 -47823.286 2.2594424e-10 1.149835e-08 1.1540655e-08 -13.662752 -47823.286 -47823.286 -47823.286 2.2594424e-10 1.149835e-08 1.1540655e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2561897 4.2551265 4.2551265) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2561897 4.2561897 4.2551265) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2561897 4.2561897 4.2561897) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2561897 4.2561897 4.2561897) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2561897 4.2561897 4.2561897) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2561897 4.2561897 4.2561897) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1842798 estimated absolute RMS force accuracy = 1.7599025e-05 estimated relative force accuracy = 1.2221847e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 2.2341851e-13 -13.66259 -49415.08 -49415.08 -49415.08 7.1852437e-10 -4.9978083e-09 -4.2312841e-09 -13.66259 -49415.08 -49415.08 -49415.08 7.1852437e-10 -4.9978083e-09 -4.2312841e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 12 atoms 227.3% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.257253 4.2561897 4.2561897) with tilt (0 0 0) triclinic box = (0 0 0) to (4.257253 4.257253 4.2561897) with tilt (0 0 0) triclinic box = (0 0 0) to (4.257253 4.257253 4.257253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.257253 4.257253 4.257253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.257253 4.257253 4.257253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.257253 4.257253 4.257253) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18427726 estimated absolute RMS force accuracy = 1.7597459e-05 estimated relative force accuracy = 1.2220759e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 7.2716139e-14 -13.662477 -51013.857 -51013.857 -51013.857 -6.0306848e-10 -2.4156925e-09 -1.937174e-09 -13.662477 -51013.857 -51013.857 -51013.857 -6.0306848e-10 -2.4156925e-09 -1.937174e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2583163 4.257253 4.257253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2583163 4.2583163 4.257253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2583163 4.2583163 4.2583163) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2583163 4.2583163 4.2583163) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2583163 4.2583163 4.2583163) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2583163 4.2583163 4.2583163) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18427472 estimated absolute RMS force accuracy = 1.7595902e-05 estimated relative force accuracy = 1.2219678e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 1.693784e-13 -13.662297 -52595.165 -52595.165 -52595.165 1.9456002e-10 9.6711102e-09 9.2263139e-09 -13.662297 -52595.165 -52595.165 -52595.165 1.9456002e-10 9.6711102e-09 9.2263139e-09 Loop time of 4.6e-07 on 1 procs for 0 steps with 12 atoms 217.4% 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 Kspace | 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 | | 4.6e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2593795 4.2583163 4.2583163) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2593795 4.2593795 4.2583163) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2593795 4.2593795 4.2593795) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2593795 4.2593795 4.2593795) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2593795 4.2593795 4.2593795) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2593795 4.2593795 4.2593795) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18427218 estimated absolute RMS force accuracy = 1.7594356e-05 estimated relative force accuracy = 1.2218604e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 2.863404e-13 -13.662129 -54172.399 -54172.399 -54172.399 4.597563e-10 -1.0740897e-08 -1.1116948e-08 -13.662129 -54172.399 -54172.399 -54172.399 4.597563e-10 -1.0740897e-08 -1.1116948e-08 Loop time of 4.4e-07 on 1 procs for 0 steps with 12 atoms 227.3% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2604428 4.2593795 4.2593795) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2604428 4.2604428 4.2593795) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2604428 4.2604428 4.2604428) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2604428 4.2604428 4.2604428) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2604428 4.2604428 4.2604428) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2604428 4.2604428 4.2604428) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18426964 estimated absolute RMS force accuracy = 1.759282e-05 estimated relative force accuracy = 1.2217537e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 1.070255e-13 -13.661978 -55751.775 -55751.775 -55751.775 4.8308243e-10 -3.0377714e-09 -3.5189313e-09 -13.661978 -55751.775 -55751.775 -55751.775 4.8308243e-10 -3.0377714e-09 -3.5189313e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.261506 4.2604428 4.2604428) with tilt (0 0 0) triclinic box = (0 0 0) to (4.261506 4.261506 4.2604428) with tilt (0 0 0) triclinic box = (0 0 0) to (4.261506 4.261506 4.261506) with tilt (0 0 0) triclinic box = (0 0 0) to (4.261506 4.261506 4.261506) with tilt (0 0 0) triclinic box = (0 0 0) to (4.261506 4.261506 4.261506) with tilt (0 0 0) triclinic box = (0 0 0) to (4.261506 4.261506 4.261506) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1842671 estimated absolute RMS force accuracy = 1.7591295e-05 estimated relative force accuracy = 1.2216478e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 1.4120649e-13 -13.661816 -57323.973 -57323.973 -57323.973 -5.3963249e-10 1.0588702e-08 1.0153073e-08 -13.661816 -57323.973 -57323.973 -57323.973 -5.3963249e-10 1.0588702e-08 1.0153073e-08 Loop time of 4.2e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2625693 4.261506 4.261506) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2625693 4.2625693 4.261506) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2625693 4.2625693 4.2625693) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2625693 4.2625693 4.2625693) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2625693 4.2625693 4.2625693) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2625693 4.2625693 4.2625693) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18426456 estimated absolute RMS force accuracy = 1.758978e-05 estimated relative force accuracy = 1.2215426e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 5.4289906e-14 -13.661624 -58885.266 -58885.266 -58885.266 -2.2171109e-10 2.0482531e-09 2.6086254e-09 -13.661624 -58885.266 -58885.266 -58885.266 -2.2171109e-10 2.0482531e-09 2.6086254e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2636325 4.2625693 4.2625693) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2636325 4.2636325 4.2625693) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2636325 4.2636325 4.2636325) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2636325 4.2636325 4.2636325) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2636325 4.2636325 4.2636325) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2636325 4.2636325 4.2636325) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18426202 estimated absolute RMS force accuracy = 1.7588275e-05 estimated relative force accuracy = 1.2214381e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 5.6031568e-14 -13.661446 -60444.698 -60444.698 -60444.698 -1.1483356e-10 -3.7170746e-09 -4.117474e-09 -13.661446 -60444.698 -60444.698 -60444.698 -1.1483356e-10 -3.7170746e-09 -4.117474e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2646958 4.2636325 4.2636325) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2646958 4.2646958 4.2636325) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2646958 4.2646958 4.2646958) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2646958 4.2646958 4.2646958) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2646958 4.2646958 4.2646958) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2646958 4.2646958 4.2646958) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18425949 estimated absolute RMS force accuracy = 1.7586782e-05 estimated relative force accuracy = 1.2213344e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 1.5883128e-13 -13.661288 -62013.541 -62013.541 -62013.541 -2.0409052e-10 -6.3997176e-09 -6.1905015e-09 -13.661288 -62013.541 -62013.541 -62013.541 -2.0409052e-10 -6.3997176e-09 -6.1905015e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.265759 4.2646958 4.2646958) with tilt (0 0 0) triclinic box = (0 0 0) to (4.265759 4.265759 4.2646958) with tilt (0 0 0) triclinic box = (0 0 0) to (4.265759 4.265759 4.265759) with tilt (0 0 0) triclinic box = (0 0 0) to (4.265759 4.265759 4.265759) with tilt (0 0 0) triclinic box = (0 0 0) to (4.265759 4.265759 4.265759) with tilt (0 0 0) triclinic box = (0 0 0) to (4.265759 4.265759 4.265759) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18425695 estimated absolute RMS force accuracy = 1.75853e-05 estimated relative force accuracy = 1.2212315e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 1.3333779e-13 -13.661074 -63561.59 -63561.59 -63561.59 -3.5826337e-10 -1.0132116e-08 -1.0148223e-08 -13.661074 -63561.59 -63561.59 -63561.59 -3.5826337e-10 -1.0132116e-08 -1.0148223e-08 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2668222 4.265759 4.265759) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2668222 4.2668222 4.265759) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2668222 4.2668222 4.2668222) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2668222 4.2668222 4.2668222) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2668222 4.2668222 4.2668222) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2668222 4.2668222 4.2668222) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18425441 estimated absolute RMS force accuracy = 1.7583828e-05 estimated relative force accuracy = 1.2211293e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 3.296946e-13 -13.66087 -65100.555 -65100.555 -65100.555 -2.9565627e-10 -1.1295082e-08 -1.1333028e-08 -13.66087 -65100.555 -65100.555 -65100.555 -2.9565627e-10 -1.1295082e-08 -1.1333028e-08 Loop time of 4.3e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2678855 4.2668222 4.2668222) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2678855 4.2678855 4.2668222) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2678855 4.2678855 4.2678855) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2678855 4.2678855 4.2678855) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2678855 4.2678855 4.2678855) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2678855 4.2678855 4.2678855) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18425188 estimated absolute RMS force accuracy = 1.7582368e-05 estimated relative force accuracy = 1.2210279e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 2.6739722e-13 -13.660694 -66644.24 -66644.24 -66644.24 -1.1419297e-10 8.4417828e-09 8.5905721e-09 -13.660694 -66644.24 -66644.24 -66644.24 -1.1419297e-10 8.4417828e-09 8.5905721e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2689487 4.2678855 4.2678855) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2689487 4.2689487 4.2678855) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2689487 4.2689487 4.2689487) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2689487 4.2689487 4.2689487) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2689487 4.2689487 4.2689487) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2689487 4.2689487 4.2689487) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18424934 estimated absolute RMS force accuracy = 1.7580919e-05 estimated relative force accuracy = 1.2209272e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 1.2320006e-13 -13.660482 -68180.247 -68180.247 -68180.247 -2.5340967e-10 -6.0413101e-09 -5.9164998e-09 -13.660482 -68180.247 -68180.247 -68180.247 -2.5340967e-10 -6.0413101e-09 -5.9164998e-09 Loop time of 4.7e-07 on 1 procs for 0 steps with 12 atoms 212.8% 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 Kspace | 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 | | 4.7e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.270012 4.2689487 4.2689487) with tilt (0 0 0) triclinic box = (0 0 0) to (4.270012 4.270012 4.2689487) with tilt (0 0 0) triclinic box = (0 0 0) to (4.270012 4.270012 4.270012) with tilt (0 0 0) triclinic box = (0 0 0) to (4.270012 4.270012 4.270012) with tilt (0 0 0) triclinic box = (0 0 0) to (4.270012 4.270012 4.270012) with tilt (0 0 0) triclinic box = (0 0 0) to (4.270012 4.270012 4.270012) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18424681 estimated absolute RMS force accuracy = 1.7579481e-05 estimated relative force accuracy = 1.2208274e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 1.104325e-13 -13.660271 -69707.423 -69707.423 -69707.423 -8.702606e-10 -6.0176831e-09 -6.346343e-09 -13.660271 -69707.423 -69707.423 -69707.423 -8.702606e-10 -6.0176831e-09 -6.346343e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2710753 4.270012 4.270012) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2710753 4.2710753 4.270012) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2710753 4.2710753 4.2710753) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2710753 4.2710753 4.2710753) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2710753 4.2710753 4.2710753) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2710753 4.2710753 4.2710753) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18424427 estimated absolute RMS force accuracy = 1.7578055e-05 estimated relative force accuracy = 1.2207284e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 5.5087879e-14 -13.660055 -71226.971 -71226.971 -71226.971 -6.3584742e-10 -3.8417762e-09 -3.8004743e-09 -13.660055 -71226.971 -71226.971 -71226.971 -6.3584742e-10 -3.8417762e-09 -3.8004743e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2721385 4.2710753 4.2710753) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2721385 4.2721385 4.2710753) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2721385 4.2721385 4.2721385) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2721385 4.2721385 4.2721385) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2721385 4.2721385 4.2721385) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2721385 4.2721385 4.2721385) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18424174 estimated absolute RMS force accuracy = 1.7576641e-05 estimated relative force accuracy = 1.2206301e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 1.3577334e-13 -13.659856 -72755.312 -72755.312 -72755.312 2.3714833e-10 3.6419883e-09 3.8581293e-09 -13.659856 -72755.312 -72755.312 -72755.312 2.3714833e-10 3.6419883e-09 3.8581293e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 12 atoms 203.7% 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 Kspace | 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 | | 4.91e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.2732018 4.2721385 4.2721385) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2732018 4.2732018 4.2721385) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2732018 4.2732018 4.2732018) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2732018 4.2732018 4.2732018) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2732018 4.2732018 4.2732018) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2732018 4.2732018 4.2732018) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18423921 estimated absolute RMS force accuracy = 1.7575238e-05 estimated relative force accuracy = 1.2205327e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 1.2041756e-13 -13.659615 -74261.969 -74261.969 -74261.969 -1.5493257e-10 5.0271721e-09 4.8684511e-09 -13.659615 -74261.969 -74261.969 -74261.969 -1.5493257e-10 5.0271721e-09 4.8684511e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.274265 4.2732018 4.2732018) with tilt (0 0 0) triclinic box = (0 0 0) to (4.274265 4.274265 4.2732018) with tilt (0 0 0) triclinic box = (0 0 0) to (4.274265 4.274265 4.274265) with tilt (0 0 0) triclinic box = (0 0 0) to (4.274265 4.274265 4.274265) with tilt (0 0 0) triclinic box = (0 0 0) to (4.274265 4.274265 4.274265) with tilt (0 0 0) triclinic box = (0 0 0) to (4.274265 4.274265 4.274265) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18423668 estimated absolute RMS force accuracy = 1.7573847e-05 estimated relative force accuracy = 1.2204361e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 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 8.9601937e-14 -13.659394 -75774.279 -75774.279 -75774.279 -5.2466527e-10 -5.1351729e-09 -5.731183e-09 -13.659394 -75774.279 -75774.279 -75774.279 -5.2466527e-10 -5.1351729e-09 -5.731183e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40904 ave 40904 max 40904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40904 Ave neighs/atom = 3408.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 11423.680087475997425 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (0 0 0) to (4.231735 4.274265 4.274265) with tilt (0 0 0) triclinic box = (0 0 0) to (4.231735 4.231735 4.274265) with tilt (0 0 0) triclinic box = (0 0 0) to (4.231735 4.231735 4.231735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.231735 4.231735 4.231735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.231735 4.231735 4.231735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.231735 4.231735 4.231735) with tilt (0 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433842 estimated absolute RMS force accuracy = 1.7637631e-05 estimated relative force accuracy = 1.2248657e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal 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) = 19.63 | 19.63 | 19.63 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 -13.664752 -11423.68 -11423.68 -11423.68 1.4380475e-10 8.9255023e-09 9.115375e-09 -13.664752 -11423.68 -11423.68 -11423.68 1.4380475e-10 8.9255023e-09 9.115375e-09 7 0 -13.66479 -8425.5341 -8425.5341 -8425.5341 -5.7674693e-10 -2.7844175e-11 -6.3983612e-11 -13.66479 -8425.5341 -8425.5341 -8425.5341 -5.7674693e-10 -2.7844175e-11 -6.3983612e-11 Loop time of 0.035839 on 1 procs for 7 steps with 12 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.664751748986 -13.6647900579396 -13.6647900579396 Force two-norm initial, final = 0.93586174 0.6896409 Force max component initial, final = 0.54032003 0.39816436 Final line search alpha, max atom move = 2.4526618e-07 9.765625e-08 Iterations, force evaluations = 7 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029308 | 0.029308 | 0.029308 | 0.0 | 81.78 Bond | 4.672e-06 | 4.672e-06 | 4.672e-06 | 0.0 | 0.01 Kspace | 3.8552e-05 | 3.8552e-05 | 3.8552e-05 | 0.0 | 0.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027723 | 0.0027723 | 0.0027723 | 0.0 | 7.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.59e-06 | 3.59e-06 | 3.59e-06 | 0.0 | 0.01 Other | | 0.003712 | | | 10.36 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434287 estimated absolute RMS force accuracy = 1.7640737e-05 estimated relative force accuracy = 1.2250814e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 7 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) = 17.38 | 17.38 | 17.38 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 7 6.0153271e-14 -13.66479 -8425.5101 -8425.5101 -8425.5101 1.0495242e-09 -3.9930152e-11 -2.0066848e-10 -13.66479 -8425.5101 -8425.5101 -8425.5101 1.0495242e-09 -3.9930152e-11 -2.0066848e-10 8 1.1990409e-13 -13.66479 -8425.5101 -8425.5101 -8425.5101 1.3273735e-09 5.9771488e-10 2.5512758e-10 -13.66479 -8425.5101 -8425.5101 -8425.5101 1.3273735e-09 5.9771488e-10 2.5512758e-10 Loop time of 0.00412885 on 1 procs for 1 steps with 12 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6647900483207 -13.6647900483207 -13.6647900483207 Force two-norm initial, final = 1.052131e-13 2.5079921e-13 Force max component initial, final = 6.0153271e-14 1.1990409e-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 | 0.0037084 | 0.0037084 | 0.0037084 | 0.0 | 89.82 Bond | 7.91e-07 | 7.91e-07 | 7.91e-07 | 0.0 | 0.02 Kspace | 5.361e-06 | 5.361e-06 | 5.361e-06 | 0.0 | 0.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036414 | 0.00036414 | 0.00036414 | 0.0 | 8.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.018e-05 | | | 1.22 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (0.00092106357 0.00092569203 0.00092569203) to (4.2096553 4.2308093 4.2308093) with tilt (-1.035293e-17 5.9493765e-16 6.6431684e-16) triclinic box = (0.00092106357 0.00092106357 0.00092569203) to (4.2096553 4.2096553 4.2308093) with tilt (-1.035293e-17 5.9493765e-16 6.6431684e-16) triclinic box = (0.00092106357 0.00092106357 0.00092106357) to (4.2096553 4.2096553 4.2096553) with tilt (-1.035293e-17 5.9493765e-16 6.6431684e-16) triclinic box = (0.00092106357 0.00092106357 0.00092106357) to (4.2096553 4.2096553 4.2096553) with tilt (-1.0301166e-17 5.9493765e-16 6.6431684e-16) triclinic box = (0.00092106357 0.00092106357 0.00092106357) to (4.2096553 4.2096553 4.2096553) with tilt (-1.0301166e-17 5.9196296e-16 6.6431684e-16) triclinic box = (0.00092106357 0.00092106357 0.00092106357) to (4.2096553 4.2096553 4.2096553) with tilt (-1.0301166e-17 5.9196296e-16 6.6099526e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439385 estimated absolute RMS force accuracy = 1.767781e-05 estimated relative force accuracy = 1.2276559e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 2.0379531e-13 -13.66425 27101.019 27101.019 27101.019 5.6078113e-10 -5.9841188e-09 -6.0337605e-09 -13.66425 27101.019 27101.019 27101.019 5.6078113e-10 -5.9841188e-09 -6.0337605e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43096 ave 43096 max 43096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43096 Ave neighs/atom = 3591.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092129499 0.00092106357 0.00092106357) to (4.210713 4.2096553 4.2096553) with tilt (-1.0301166e-17 5.9196296e-16 6.6099526e-16) triclinic box = (0.00092129499 0.00092129499 0.00092106357) to (4.210713 4.210713 4.2096553) with tilt (-1.0301166e-17 5.9196296e-16 6.6099526e-16) triclinic box = (0.00092129499 0.00092129499 0.00092129499) to (4.210713 4.210713 4.210713) with tilt (-1.0301166e-17 5.9196296e-16 6.6099526e-16) triclinic box = (0.00092129499 0.00092129499 0.00092129499) to (4.210713 4.210713 4.210713) with tilt (-1.0303754e-17 5.9196296e-16 6.6099526e-16) triclinic box = (0.00092129499 0.00092129499 0.00092129499) to (4.210713 4.210713 4.210713) with tilt (-1.0303754e-17 5.921117e-16 6.6099526e-16) triclinic box = (0.00092129499 0.00092129499 0.00092129499) to (4.210713 4.210713 4.210713) with tilt (-1.0303754e-17 5.921117e-16 6.6116133e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439129 estimated absolute RMS force accuracy = 1.7675891e-05 estimated relative force accuracy = 1.2275227e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.63973e-13 -13.664316 25273.288 25273.288 25273.288 -1.0749828e-09 -7.2831133e-09 -7.0897064e-09 -13.664316 25273.288 25273.288 25273.288 -1.0749828e-09 -7.2831133e-09 -7.0897064e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 12 atoms 222.2% 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 Kspace | 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 | | 4.5e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43096 ave 43096 max 43096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43096 Ave neighs/atom = 3591.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092152642 0.00092129499 0.00092129499) to (4.2117707 4.210713 4.210713) with tilt (-1.0303754e-17 5.921117e-16 6.6116133e-16) triclinic box = (0.00092152642 0.00092152642 0.00092129499) to (4.2117707 4.2117707 4.210713) with tilt (-1.0303754e-17 5.921117e-16 6.6116133e-16) triclinic box = (0.00092152642 0.00092152642 0.00092152642) to (4.2117707 4.2117707 4.2117707) with tilt (-1.0303754e-17 5.921117e-16 6.6116133e-16) triclinic box = (0.00092152642 0.00092152642 0.00092152642) to (4.2117707 4.2117707 4.2117707) with tilt (-1.0306342e-17 5.921117e-16 6.6116133e-16) triclinic box = (0.00092152642 0.00092152642 0.00092152642) to (4.2117707 4.2117707 4.2117707) with tilt (-1.0306342e-17 5.9226043e-16 6.6116133e-16) triclinic box = (0.00092152642 0.00092152642 0.00092152642) to (4.2117707 4.2117707 4.2117707) with tilt (-1.0306342e-17 5.9226043e-16 6.6132741e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438874 estimated absolute RMS force accuracy = 1.7673979e-05 estimated relative force accuracy = 1.2273899e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 3.3757719e-13 -13.66439 23449.408 23449.408 23449.408 2.9370657e-09 1.537951e-08 1.4985137e-08 -13.66439 23449.408 23449.408 23449.408 2.9370657e-09 1.537951e-08 1.4985137e-08 Loop time of 4.61e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43096 ave 43096 max 43096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43096 Ave neighs/atom = 3591.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092175784 0.00092152642 0.00092152642) to (4.2128284 4.2117707 4.2117707) with tilt (-1.0306342e-17 5.9226043e-16 6.6132741e-16) triclinic box = (0.00092175784 0.00092175784 0.00092152642) to (4.2128284 4.2128284 4.2117707) with tilt (-1.0306342e-17 5.9226043e-16 6.6132741e-16) triclinic box = (0.00092175784 0.00092175784 0.00092175784) to (4.2128284 4.2128284 4.2128284) with tilt (-1.0306342e-17 5.9226043e-16 6.6132741e-16) triclinic box = (0.00092175784 0.00092175784 0.00092175784) to (4.2128284 4.2128284 4.2128284) with tilt (-1.030893e-17 5.9226043e-16 6.6132741e-16) triclinic box = (0.00092175784 0.00092175784 0.00092175784) to (4.2128284 4.2128284 4.2128284) with tilt (-1.030893e-17 5.9240917e-16 6.6132741e-16) triclinic box = (0.00092175784 0.00092175784 0.00092175784) to (4.2128284 4.2128284 4.2128284) with tilt (-1.030893e-17 5.9240917e-16 6.6149349e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438619 estimated absolute RMS force accuracy = 1.7672074e-05 estimated relative force accuracy = 1.2272576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.8478274e-13 -13.66445 21635.462 21635.462 21635.462 -1.1599022e-09 5.9404959e-09 5.7289438e-09 -13.66445 21635.462 21635.462 21635.462 -1.1599022e-09 5.9404959e-09 5.7289438e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43096 ave 43096 max 43096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43096 Ave neighs/atom = 3591.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092198926 0.00092175784 0.00092175784) to (4.2138861 4.2128284 4.2128284) with tilt (-1.030893e-17 5.9240917e-16 6.6149349e-16) triclinic box = (0.00092198926 0.00092198926 0.00092175784) to (4.2138861 4.2138861 4.2128284) with tilt (-1.030893e-17 5.9240917e-16 6.6149349e-16) triclinic box = (0.00092198926 0.00092198926 0.00092198926) to (4.2138861 4.2138861 4.2138861) with tilt (-1.030893e-17 5.9240917e-16 6.6149349e-16) triclinic box = (0.00092198926 0.00092198926 0.00092198926) to (4.2138861 4.2138861 4.2138861) with tilt (-1.0311519e-17 5.9240917e-16 6.6149349e-16) triclinic box = (0.00092198926 0.00092198926 0.00092198926) to (4.2138861 4.2138861 4.2138861) with tilt (-1.0311519e-17 5.925579e-16 6.6149349e-16) triclinic box = (0.00092198926 0.00092198926 0.00092198926) to (4.2138861 4.2138861 4.2138861) with tilt (-1.0311519e-17 5.925579e-16 6.6165957e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438363 estimated absolute RMS force accuracy = 1.7670175e-05 estimated relative force accuracy = 1.2271257e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 7.170653e-14 -13.664529 19816.567 19816.567 19816.567 2.2452098e-09 -4.2902928e-09 -4.5213318e-09 -13.664529 19816.567 19816.567 19816.567 2.2452098e-09 -4.2902928e-09 -4.5213318e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43096 ave 43096 max 43096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43096 Ave neighs/atom = 3591.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092222069 0.00092198926 0.00092198926) to (4.2149438 4.2138861 4.2138861) with tilt (-1.0311519e-17 5.925579e-16 6.6165957e-16) triclinic box = (0.00092222069 0.00092222069 0.00092198926) to (4.2149438 4.2149438 4.2138861) with tilt (-1.0311519e-17 5.925579e-16 6.6165957e-16) triclinic box = (0.00092222069 0.00092222069 0.00092222069) to (4.2149438 4.2149438 4.2149438) with tilt (-1.0311519e-17 5.925579e-16 6.6165957e-16) triclinic box = (0.00092222069 0.00092222069 0.00092222069) to (4.2149438 4.2149438 4.2149438) with tilt (-1.0314107e-17 5.925579e-16 6.6165957e-16) triclinic box = (0.00092222069 0.00092222069 0.00092222069) to (4.2149438 4.2149438 4.2149438) with tilt (-1.0314107e-17 5.9270664e-16 6.6165957e-16) triclinic box = (0.00092222069 0.00092222069 0.00092222069) to (4.2149438 4.2149438 4.2149438) with tilt (-1.0314107e-17 5.9270664e-16 6.6182565e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438108 estimated absolute RMS force accuracy = 1.7668283e-05 estimated relative force accuracy = 1.2269943e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.7597035e-13 -13.664566 18021.135 18021.135 18021.135 1.7848788e-09 6.7919037e-09 6.8348894e-09 -13.664566 18021.135 18021.135 18021.135 1.7848788e-09 6.7919037e-09 6.8348894e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43096 ave 43096 max 43096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43096 Ave neighs/atom = 3591.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092245211 0.00092222069 0.00092222069) to (4.2160015 4.2149438 4.2149438) with tilt (-1.0314107e-17 5.9270664e-16 6.6182565e-16) triclinic box = (0.00092245211 0.00092245211 0.00092222069) to (4.2160015 4.2160015 4.2149438) with tilt (-1.0314107e-17 5.9270664e-16 6.6182565e-16) triclinic box = (0.00092245211 0.00092245211 0.00092245211) to (4.2160015 4.2160015 4.2160015) with tilt (-1.0314107e-17 5.9270664e-16 6.6182565e-16) triclinic box = (0.00092245211 0.00092245211 0.00092245211) to (4.2160015 4.2160015 4.2160015) with tilt (-1.0316695e-17 5.9270664e-16 6.6182565e-16) triclinic box = (0.00092245211 0.00092245211 0.00092245211) to (4.2160015 4.2160015 4.2160015) with tilt (-1.0316695e-17 5.9285537e-16 6.6182565e-16) triclinic box = (0.00092245211 0.00092245211 0.00092245211) to (4.2160015 4.2160015 4.2160015) with tilt (-1.0316695e-17 5.9285537e-16 6.6199173e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437853 estimated absolute RMS force accuracy = 1.7666397e-05 estimated relative force accuracy = 1.2268634e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 3.8743314e-14 -13.664622 16216.028 16216.028 16216.028 -2.5840359e-09 1.1159922e-09 6.6793903e-10 -13.664622 16216.028 16216.028 16216.028 -2.5840359e-09 1.1159922e-09 6.6793903e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092268353 0.00092245211 0.00092245211) to (4.2170592 4.2160015 4.2160015) with tilt (-1.0316695e-17 5.9285537e-16 6.6199173e-16) triclinic box = (0.00092268353 0.00092268353 0.00092245211) to (4.2170592 4.2170592 4.2160015) with tilt (-1.0316695e-17 5.9285537e-16 6.6199173e-16) triclinic box = (0.00092268353 0.00092268353 0.00092268353) to (4.2170592 4.2170592 4.2170592) with tilt (-1.0316695e-17 5.9285537e-16 6.6199173e-16) triclinic box = (0.00092268353 0.00092268353 0.00092268353) to (4.2170592 4.2170592 4.2170592) with tilt (-1.0319283e-17 5.9285537e-16 6.6199173e-16) triclinic box = (0.00092268353 0.00092268353 0.00092268353) to (4.2170592 4.2170592 4.2170592) with tilt (-1.0319283e-17 5.9300411e-16 6.6199173e-16) triclinic box = (0.00092268353 0.00092268353 0.00092268353) to (4.2170592 4.2170592 4.2170592) with tilt (-1.0319283e-17 5.9300411e-16 6.6215781e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437598 estimated absolute RMS force accuracy = 1.7664518e-05 estimated relative force accuracy = 1.2267329e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 8.2329976e-14 -13.664668 14420.323 14420.323 14420.323 2.2827064e-10 2.2250748e-09 1.9911409e-09 -13.664668 14420.323 14420.323 14420.323 2.2827064e-10 2.2250748e-09 1.9911409e-09 Loop time of 6.382e-06 on 1 procs for 0 steps with 12 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.382e-06 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092291496 0.00092268353 0.00092268353) to (4.2181169 4.2170592 4.2170592) with tilt (-1.0319283e-17 5.9300411e-16 6.6215781e-16) triclinic box = (0.00092291496 0.00092291496 0.00092268353) to (4.2181169 4.2181169 4.2170592) with tilt (-1.0319283e-17 5.9300411e-16 6.6215781e-16) triclinic box = (0.00092291496 0.00092291496 0.00092291496) to (4.2181169 4.2181169 4.2181169) with tilt (-1.0319283e-17 5.9300411e-16 6.6215781e-16) triclinic box = (0.00092291496 0.00092291496 0.00092291496) to (4.2181169 4.2181169 4.2181169) with tilt (-1.0321872e-17 5.9300411e-16 6.6215781e-16) triclinic box = (0.00092291496 0.00092291496 0.00092291496) to (4.2181169 4.2181169 4.2181169) with tilt (-1.0321872e-17 5.9315284e-16 6.6215781e-16) triclinic box = (0.00092291496 0.00092291496 0.00092291496) to (4.2181169 4.2181169 4.2181169) with tilt (-1.0321872e-17 5.9315284e-16 6.6232389e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437343 estimated absolute RMS force accuracy = 1.7662646e-05 estimated relative force accuracy = 1.2266029e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 3.5971226e-14 -13.664736 12584.733 12584.733 12584.733 5.4130377e-10 -9.7577013e-11 -5.2604087e-10 -13.664736 12584.733 12584.733 12584.733 5.4130377e-10 -9.7577013e-11 -5.2604087e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092314638 0.00092291496 0.00092291496) to (4.2191746 4.2181169 4.2181169) with tilt (-1.0321872e-17 5.9315284e-16 6.6232389e-16) triclinic box = (0.00092314638 0.00092314638 0.00092291496) to (4.2191746 4.2191746 4.2181169) with tilt (-1.0321872e-17 5.9315284e-16 6.6232389e-16) triclinic box = (0.00092314638 0.00092314638 0.00092314638) to (4.2191746 4.2191746 4.2191746) with tilt (-1.0321872e-17 5.9315284e-16 6.6232389e-16) triclinic box = (0.00092314638 0.00092314638 0.00092314638) to (4.2191746 4.2191746 4.2191746) with tilt (-1.032446e-17 5.9315284e-16 6.6232389e-16) triclinic box = (0.00092314638 0.00092314638 0.00092314638) to (4.2191746 4.2191746 4.2191746) with tilt (-1.032446e-17 5.9330157e-16 6.6232389e-16) triclinic box = (0.00092314638 0.00092314638 0.00092314638) to (4.2191746 4.2191746 4.2191746) with tilt (-1.032446e-17 5.9330157e-16 6.6248997e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437088 estimated absolute RMS force accuracy = 1.7660781e-05 estimated relative force accuracy = 1.2264734e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 2.4646951e-14 -13.664748 10807.315 10807.315 10807.315 1.0176259e-09 -3.7654567e-10 1.7693738e-10 -13.664748 10807.315 10807.315 10807.315 1.0176259e-09 -3.7654567e-10 1.7693738e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0009233778 0.00092314638 0.00092314638) to (4.2202323 4.2191746 4.2191746) with tilt (-1.032446e-17 5.9330157e-16 6.6248997e-16) triclinic box = (0.0009233778 0.0009233778 0.00092314638) to (4.2202323 4.2202323 4.2191746) with tilt (-1.032446e-17 5.9330157e-16 6.6248997e-16) triclinic box = (0.0009233778 0.0009233778 0.0009233778) to (4.2202323 4.2202323 4.2202323) with tilt (-1.032446e-17 5.9330157e-16 6.6248997e-16) triclinic box = (0.0009233778 0.0009233778 0.0009233778) to (4.2202323 4.2202323 4.2202323) with tilt (-1.0327048e-17 5.9330157e-16 6.6248997e-16) triclinic box = (0.0009233778 0.0009233778 0.0009233778) to (4.2202323 4.2202323 4.2202323) with tilt (-1.0327048e-17 5.9345031e-16 6.6248997e-16) triclinic box = (0.0009233778 0.0009233778 0.0009233778) to (4.2202323 4.2202323 4.2202323) with tilt (-1.0327048e-17 5.9345031e-16 6.6265605e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436833 estimated absolute RMS force accuracy = 1.7658923e-05 estimated relative force accuracy = 1.2263443e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.8952895e-13 -13.664784 9025.1997 9025.1997 9025.1997 4.1335824e-10 7.9864378e-09 7.9498073e-09 -13.664784 9025.1997 9025.1997 9025.1997 4.1335824e-10 7.9864378e-09 7.9498073e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092360922 0.0009233778 0.0009233778) to (4.22129 4.2202323 4.2202323) with tilt (-1.0327048e-17 5.9345031e-16 6.6265605e-16) triclinic box = (0.00092360922 0.00092360922 0.0009233778) to (4.22129 4.22129 4.2202323) with tilt (-1.0327048e-17 5.9345031e-16 6.6265605e-16) triclinic box = (0.00092360922 0.00092360922 0.00092360922) to (4.22129 4.22129 4.22129) with tilt (-1.0327048e-17 5.9345031e-16 6.6265605e-16) triclinic box = (0.00092360922 0.00092360922 0.00092360922) to (4.22129 4.22129 4.22129) with tilt (-1.0329636e-17 5.9345031e-16 6.6265605e-16) triclinic box = (0.00092360922 0.00092360922 0.00092360922) to (4.22129 4.22129 4.22129) with tilt (-1.0329636e-17 5.9359904e-16 6.6265605e-16) triclinic box = (0.00092360922 0.00092360922 0.00092360922) to (4.22129 4.22129 4.22129) with tilt (-1.0329636e-17 5.9359904e-16 6.6282213e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436578 estimated absolute RMS force accuracy = 1.7657072e-05 estimated relative force accuracy = 1.2262158e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.44669e-13 -13.664828 7253.5339 7253.5339 7253.5339 2.2426769e-10 -9.487203e-09 -9.5446509e-09 -13.664828 7253.5339 7253.5339 7253.5339 2.2426769e-10 -9.487203e-09 -9.5446509e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092384065 0.00092360922 0.00092360922) to (4.2223477 4.22129 4.22129) with tilt (-1.0329636e-17 5.9359904e-16 6.6282213e-16) triclinic box = (0.00092384065 0.00092384065 0.00092360922) to (4.2223477 4.2223477 4.22129) with tilt (-1.0329636e-17 5.9359904e-16 6.6282213e-16) triclinic box = (0.00092384065 0.00092384065 0.00092384065) to (4.2223477 4.2223477 4.2223477) with tilt (-1.0329636e-17 5.9359904e-16 6.6282213e-16) triclinic box = (0.00092384065 0.00092384065 0.00092384065) to (4.2223477 4.2223477 4.2223477) with tilt (-1.0332224e-17 5.9359904e-16 6.6282213e-16) triclinic box = (0.00092384065 0.00092384065 0.00092384065) to (4.2223477 4.2223477 4.2223477) with tilt (-1.0332224e-17 5.9374778e-16 6.6282213e-16) triclinic box = (0.00092384065 0.00092384065 0.00092384065) to (4.2223477 4.2223477 4.2223477) with tilt (-1.0332224e-17 5.9374778e-16 6.6298821e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436323 estimated absolute RMS force accuracy = 1.7655228e-05 estimated relative force accuracy = 1.2260877e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.4507145e-13 -13.664824 5492.6912 5492.6912 5492.6912 -4.4058206e-10 -6.1563747e-09 -6.6700792e-09 -13.664824 5492.6912 5492.6912 5492.6912 -4.4058206e-10 -6.1563747e-09 -6.6700792e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092407207 0.00092384065 0.00092384065) to (4.2234054 4.2223477 4.2223477) with tilt (-1.0332224e-17 5.9374778e-16 6.6298821e-16) triclinic box = (0.00092407207 0.00092407207 0.00092384065) to (4.2234054 4.2234054 4.2223477) with tilt (-1.0332224e-17 5.9374778e-16 6.6298821e-16) triclinic box = (0.00092407207 0.00092407207 0.00092407207) to (4.2234054 4.2234054 4.2234054) with tilt (-1.0332224e-17 5.9374778e-16 6.6298821e-16) triclinic box = (0.00092407207 0.00092407207 0.00092407207) to (4.2234054 4.2234054 4.2234054) with tilt (-1.0334813e-17 5.9374778e-16 6.6298821e-16) triclinic box = (0.00092407207 0.00092407207 0.00092407207) to (4.2234054 4.2234054 4.2234054) with tilt (-1.0334813e-17 5.9389651e-16 6.6298821e-16) triclinic box = (0.00092407207 0.00092407207 0.00092407207) to (4.2234054 4.2234054 4.2234054) with tilt (-1.0334813e-17 5.9389651e-16 6.6315429e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436069 estimated absolute RMS force accuracy = 1.7653391e-05 estimated relative force accuracy = 1.2259601e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 6.0240007e-14 -13.664827 3735.4561 3735.4561 3735.4561 -2.1238901e-09 -2.2326303e-09 -2.1218096e-09 -13.664827 3735.4561 3735.4561 3735.4561 -2.1238901e-09 -2.2326303e-09 -2.1218096e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092430349 0.00092407207 0.00092407207) to (4.2244631 4.2234054 4.2234054) with tilt (-1.0334813e-17 5.9389651e-16 6.6315429e-16) triclinic box = (0.00092430349 0.00092430349 0.00092407207) to (4.2244631 4.2244631 4.2234054) with tilt (-1.0334813e-17 5.9389651e-16 6.6315429e-16) triclinic box = (0.00092430349 0.00092430349 0.00092430349) to (4.2244631 4.2244631 4.2244631) with tilt (-1.0334813e-17 5.9389651e-16 6.6315429e-16) triclinic box = (0.00092430349 0.00092430349 0.00092430349) to (4.2244631 4.2244631 4.2244631) with tilt (-1.0337401e-17 5.9389651e-16 6.6315429e-16) triclinic box = (0.00092430349 0.00092430349 0.00092430349) to (4.2244631 4.2244631 4.2244631) with tilt (-1.0337401e-17 5.9404525e-16 6.6315429e-16) triclinic box = (0.00092430349 0.00092430349 0.00092430349) to (4.2244631 4.2244631 4.2244631) with tilt (-1.0337401e-17 5.9404525e-16 6.6332036e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435814 estimated absolute RMS force accuracy = 1.7651561e-05 estimated relative force accuracy = 1.225833e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 9.7144515e-14 -13.664858 1976.6146 1976.6146 1976.6146 4.5731207e-10 9.1287022e-09 9.7605167e-09 -13.664858 1976.6146 1976.6146 1976.6146 4.5731207e-10 9.1287022e-09 9.7605167e-09 Loop time of 4.7e-07 on 1 procs for 0 steps with 12 atoms 212.8% 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 Kspace | 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 | | 4.7e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092453492 0.00092430349 0.00092430349) to (4.2255208 4.2244631 4.2244631) with tilt (-1.0337401e-17 5.9404525e-16 6.6332036e-16) triclinic box = (0.00092453492 0.00092453492 0.00092430349) to (4.2255208 4.2255208 4.2244631) with tilt (-1.0337401e-17 5.9404525e-16 6.6332036e-16) triclinic box = (0.00092453492 0.00092453492 0.00092453492) to (4.2255208 4.2255208 4.2255208) with tilt (-1.0337401e-17 5.9404525e-16 6.6332036e-16) triclinic box = (0.00092453492 0.00092453492 0.00092453492) to (4.2255208 4.2255208 4.2255208) with tilt (-1.0339989e-17 5.9404525e-16 6.6332036e-16) triclinic box = (0.00092453492 0.00092453492 0.00092453492) to (4.2255208 4.2255208 4.2255208) with tilt (-1.0339989e-17 5.9419398e-16 6.6332036e-16) triclinic box = (0.00092453492 0.00092453492 0.00092453492) to (4.2255208 4.2255208 4.2255208) with tilt (-1.0339989e-17 5.9419398e-16 6.6348644e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435559 estimated absolute RMS force accuracy = 1.7649738e-05 estimated relative force accuracy = 1.2257065e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 4.5963233e-14 -13.664861 229.04555 229.04555 229.04555 1.383613e-09 3.2118444e-09 2.8238104e-09 -13.664861 229.04555 229.04555 229.04555 1.383613e-09 3.2118444e-09 2.8238104e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092476634 0.00092453492 0.00092453492) to (4.2265785 4.2255208 4.2255208) with tilt (-1.0339989e-17 5.9419398e-16 6.6348644e-16) triclinic box = (0.00092476634 0.00092476634 0.00092453492) to (4.2265785 4.2265785 4.2255208) with tilt (-1.0339989e-17 5.9419398e-16 6.6348644e-16) triclinic box = (0.00092476634 0.00092476634 0.00092476634) to (4.2265785 4.2265785 4.2265785) with tilt (-1.0339989e-17 5.9419398e-16 6.6348644e-16) triclinic box = (0.00092476634 0.00092476634 0.00092476634) to (4.2265785 4.2265785 4.2265785) with tilt (-1.0342577e-17 5.9419398e-16 6.6348644e-16) triclinic box = (0.00092476634 0.00092476634 0.00092476634) to (4.2265785 4.2265785 4.2265785) with tilt (-1.0342577e-17 5.9434271e-16 6.6348644e-16) triclinic box = (0.00092476634 0.00092476634 0.00092476634) to (4.2265785 4.2265785 4.2265785) with tilt (-1.0342577e-17 5.9434271e-16 6.6365252e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435305 estimated absolute RMS force accuracy = 1.7647923e-05 estimated relative force accuracy = 1.2255804e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 4.5963233e-14 -13.664844 -1509.1212 -1509.1212 -1509.1212 3.0867778e-10 -8.4678322e-10 -9.659952e-10 -13.664844 -1509.1212 -1509.1212 -1509.1212 3.0867778e-10 -8.4678322e-10 -9.659952e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092499776 0.00092476634 0.00092476634) to (4.2276362 4.2265785 4.2265785) with tilt (-1.0342577e-17 5.9434271e-16 6.6365252e-16) triclinic box = (0.00092499776 0.00092499776 0.00092476634) to (4.2276362 4.2276362 4.2265785) with tilt (-1.0342577e-17 5.9434271e-16 6.6365252e-16) triclinic box = (0.00092499776 0.00092499776 0.00092499776) to (4.2276362 4.2276362 4.2276362) with tilt (-1.0342577e-17 5.9434271e-16 6.6365252e-16) triclinic box = (0.00092499776 0.00092499776 0.00092499776) to (4.2276362 4.2276362 4.2276362) with tilt (-1.0345166e-17 5.9434271e-16 6.6365252e-16) triclinic box = (0.00092499776 0.00092499776 0.00092499776) to (4.2276362 4.2276362 4.2276362) with tilt (-1.0345166e-17 5.9449145e-16 6.6365252e-16) triclinic box = (0.00092499776 0.00092499776 0.00092499776) to (4.2276362 4.2276362 4.2276362) with tilt (-1.0345166e-17 5.9449145e-16 6.638186e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843505 estimated absolute RMS force accuracy = 1.7646115e-05 estimated relative force accuracy = 1.2254549e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 6.4837025e-14 -13.664833 -3246.9936 -3246.9936 -3246.9936 3.3152829e-10 -8.033934e-10 -5.0256282e-10 -13.664833 -3246.9936 -3246.9936 -3246.9936 3.3152829e-10 -8.033934e-10 -5.0256282e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092522919 0.00092499776 0.00092499776) to (4.2286939 4.2276362 4.2276362) with tilt (-1.0345166e-17 5.9449145e-16 6.638186e-16) triclinic box = (0.00092522919 0.00092522919 0.00092499776) to (4.2286939 4.2286939 4.2276362) with tilt (-1.0345166e-17 5.9449145e-16 6.638186e-16) triclinic box = (0.00092522919 0.00092522919 0.00092522919) to (4.2286939 4.2286939 4.2286939) with tilt (-1.0345166e-17 5.9449145e-16 6.638186e-16) triclinic box = (0.00092522919 0.00092522919 0.00092522919) to (4.2286939 4.2286939 4.2286939) with tilt (-1.0347754e-17 5.9449145e-16 6.638186e-16) triclinic box = (0.00092522919 0.00092522919 0.00092522919) to (4.2286939 4.2286939 4.2286939) with tilt (-1.0347754e-17 5.9464018e-16 6.638186e-16) triclinic box = (0.00092522919 0.00092522919 0.00092522919) to (4.2286939 4.2286939 4.2286939) with tilt (-1.0347754e-17 5.9464018e-16 6.6398468e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434796 estimated absolute RMS force accuracy = 1.7644315e-05 estimated relative force accuracy = 1.2253299e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.001213e-13 -13.664851 -4984.2799 -4984.2799 -4984.2799 6.3507041e-10 -4.3491569e-09 -3.6678383e-09 -13.664851 -4984.2799 -4984.2799 -4984.2799 6.3507041e-10 -4.3491569e-09 -3.6678383e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092546061 0.00092522919 0.00092522919) to (4.2297516 4.2286939 4.2286939) with tilt (-1.0347754e-17 5.9464018e-16 6.6398468e-16) triclinic box = (0.00092546061 0.00092546061 0.00092522919) to (4.2297516 4.2297516 4.2286939) with tilt (-1.0347754e-17 5.9464018e-16 6.6398468e-16) triclinic box = (0.00092546061 0.00092546061 0.00092546061) to (4.2297516 4.2297516 4.2297516) with tilt (-1.0347754e-17 5.9464018e-16 6.6398468e-16) triclinic box = (0.00092546061 0.00092546061 0.00092546061) to (4.2297516 4.2297516 4.2297516) with tilt (-1.0350342e-17 5.9464018e-16 6.6398468e-16) triclinic box = (0.00092546061 0.00092546061 0.00092546061) to (4.2297516 4.2297516 4.2297516) with tilt (-1.0350342e-17 5.9478892e-16 6.6398468e-16) triclinic box = (0.00092546061 0.00092546061 0.00092546061) to (4.2297516 4.2297516 4.2297516) with tilt (-1.0350342e-17 5.9478892e-16 6.6415076e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434542 estimated absolute RMS force accuracy = 1.7642522e-05 estimated relative force accuracy = 1.2252054e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.2600337e-13 -13.664799 -6700.8647 -6700.8647 -6700.8647 4.5345825e-10 4.7829904e-09 4.5589789e-09 -13.664799 -6700.8647 -6700.8647 -6700.8647 4.5345825e-10 4.7829904e-09 4.5589789e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092569203 0.00092546061 0.00092546061) to (4.2308093 4.2297516 4.2297516) with tilt (-1.0350342e-17 5.9478892e-16 6.6415076e-16) triclinic box = (0.00092569203 0.00092569203 0.00092546061) to (4.2308093 4.2308093 4.2297516) with tilt (-1.0350342e-17 5.9478892e-16 6.6415076e-16) triclinic box = (0.00092569203 0.00092569203 0.00092569203) to (4.2308093 4.2308093 4.2308093) with tilt (-1.0350342e-17 5.9478892e-16 6.6415076e-16) triclinic box = (0.00092569203 0.00092569203 0.00092569203) to (4.2308093 4.2308093 4.2308093) with tilt (-1.035293e-17 5.9478892e-16 6.6415076e-16) triclinic box = (0.00092569203 0.00092569203 0.00092569203) to (4.2308093 4.2308093 4.2308093) with tilt (-1.035293e-17 5.9493765e-16 6.6415076e-16) triclinic box = (0.00092569203 0.00092569203 0.00092569203) to (4.2308093 4.2308093 4.2308093) with tilt (-1.035293e-17 5.9493765e-16 6.6431684e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434287 estimated absolute RMS force accuracy = 1.7640737e-05 estimated relative force accuracy = 1.2250814e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 6.2706784e-14 -13.66479 -8425.5101 -8425.5101 -8425.5101 1.6265383e-09 -1.3622397e-10 -1.5351428e-10 -13.66479 -8425.5101 -8425.5101 -8425.5101 1.6265383e-09 -1.3622397e-10 -1.5351428e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092592345 0.00092569203 0.00092569203) to (4.231867 4.2308093 4.2308093) with tilt (-1.035293e-17 5.9493765e-16 6.6431684e-16) triclinic box = (0.00092592345 0.00092592345 0.00092569203) to (4.231867 4.231867 4.2308093) with tilt (-1.035293e-17 5.9493765e-16 6.6431684e-16) triclinic box = (0.00092592345 0.00092592345 0.00092592345) to (4.231867 4.231867 4.231867) with tilt (-1.035293e-17 5.9493765e-16 6.6431684e-16) triclinic box = (0.00092592345 0.00092592345 0.00092592345) to (4.231867 4.231867 4.231867) with tilt (-1.0355519e-17 5.9493765e-16 6.6431684e-16) triclinic box = (0.00092592345 0.00092592345 0.00092592345) to (4.231867 4.231867 4.231867) with tilt (-1.0355519e-17 5.9508639e-16 6.6431684e-16) triclinic box = (0.00092592345 0.00092592345 0.00092592345) to (4.231867 4.231867 4.231867) with tilt (-1.0355519e-17 5.9508639e-16 6.6448292e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434033 estimated absolute RMS force accuracy = 1.763896e-05 estimated relative force accuracy = 1.224958e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 7.0901618e-14 -13.664769 -10141.025 -10141.025 -10141.025 -2.3459046e-09 -3.7007504e-09 -3.3031828e-09 -13.664769 -10141.025 -10141.025 -10141.025 -2.3459046e-09 -3.7007504e-09 -3.3031828e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092615488 0.00092592345 0.00092592345) to (4.2329247 4.231867 4.231867) with tilt (-1.0355519e-17 5.9508639e-16 6.6448292e-16) triclinic box = (0.00092615488 0.00092615488 0.00092592345) to (4.2329247 4.2329247 4.231867) with tilt (-1.0355519e-17 5.9508639e-16 6.6448292e-16) triclinic box = (0.00092615488 0.00092615488 0.00092615488) to (4.2329247 4.2329247 4.2329247) with tilt (-1.0355519e-17 5.9508639e-16 6.6448292e-16) triclinic box = (0.00092615488 0.00092615488 0.00092615488) to (4.2329247 4.2329247 4.2329247) with tilt (-1.0358107e-17 5.9508639e-16 6.6448292e-16) triclinic box = (0.00092615488 0.00092615488 0.00092615488) to (4.2329247 4.2329247 4.2329247) with tilt (-1.0358107e-17 5.9523512e-16 6.6448292e-16) triclinic box = (0.00092615488 0.00092615488 0.00092615488) to (4.2329247 4.2329247 4.2329247) with tilt (-1.0358107e-17 5.9523512e-16 6.64649e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433779 estimated absolute RMS force accuracy = 1.7637191e-05 estimated relative force accuracy = 1.2248351e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 9.7429009e-14 -13.664737 -11848.412 -11848.412 -11848.412 1.1538323e-09 -3.0416905e-09 -3.7320096e-09 -13.664737 -11848.412 -11848.412 -11848.412 1.1538323e-09 -3.0416905e-09 -3.7320096e-09 Loop time of 5.61e-07 on 1 procs for 0 steps with 12 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0009263863 0.00092615488 0.00092615488) to (4.2339824 4.2329247 4.2329247) with tilt (-1.0358107e-17 5.9523512e-16 6.64649e-16) triclinic box = (0.0009263863 0.0009263863 0.00092615488) to (4.2339824 4.2339824 4.2329247) with tilt (-1.0358107e-17 5.9523512e-16 6.64649e-16) triclinic box = (0.0009263863 0.0009263863 0.0009263863) to (4.2339824 4.2339824 4.2339824) with tilt (-1.0358107e-17 5.9523512e-16 6.64649e-16) triclinic box = (0.0009263863 0.0009263863 0.0009263863) to (4.2339824 4.2339824 4.2339824) with tilt (-1.0360695e-17 5.9523512e-16 6.64649e-16) triclinic box = (0.0009263863 0.0009263863 0.0009263863) to (4.2339824 4.2339824 4.2339824) with tilt (-1.0360695e-17 5.9538386e-16 6.64649e-16) triclinic box = (0.0009263863 0.0009263863 0.0009263863) to (4.2339824 4.2339824 4.2339824) with tilt (-1.0360695e-17 5.9538386e-16 6.6481508e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433525 estimated absolute RMS force accuracy = 1.7635429e-05 estimated relative force accuracy = 1.2247128e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 3.8361675e-14 -13.664689 -13551.826 -13551.826 -13551.826 -1.0620272e-09 1.4405885e-09 7.1372814e-10 -13.664689 -13551.826 -13551.826 -13551.826 -1.0620272e-09 1.4405885e-09 7.1372814e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092661772 0.0009263863 0.0009263863) to (4.2350401 4.2339824 4.2339824) with tilt (-1.0360695e-17 5.9538386e-16 6.6481508e-16) triclinic box = (0.00092661772 0.00092661772 0.0009263863) to (4.2350401 4.2350401 4.2339824) with tilt (-1.0360695e-17 5.9538386e-16 6.6481508e-16) triclinic box = (0.00092661772 0.00092661772 0.00092661772) to (4.2350401 4.2350401 4.2350401) with tilt (-1.0360695e-17 5.9538386e-16 6.6481508e-16) triclinic box = (0.00092661772 0.00092661772 0.00092661772) to (4.2350401 4.2350401 4.2350401) with tilt (-1.0363283e-17 5.9538386e-16 6.6481508e-16) triclinic box = (0.00092661772 0.00092661772 0.00092661772) to (4.2350401 4.2350401 4.2350401) with tilt (-1.0363283e-17 5.9553259e-16 6.6481508e-16) triclinic box = (0.00092661772 0.00092661772 0.00092661772) to (4.2350401 4.2350401 4.2350401) with tilt (-1.0363283e-17 5.9553259e-16 6.6498116e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433271 estimated absolute RMS force accuracy = 1.7633675e-05 estimated relative force accuracy = 1.224591e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 7.9374007e-14 -13.664649 -15249.647 -15249.647 -15249.647 3.6819864e-10 4.9116004e-09 4.5869682e-09 -13.664649 -15249.647 -15249.647 -15249.647 3.6819864e-10 4.9116004e-09 4.5869682e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092684915 0.00092661772 0.00092661772) to (4.2360978 4.2350401 4.2350401) with tilt (-1.0363283e-17 5.9553259e-16 6.6498116e-16) triclinic box = (0.00092684915 0.00092684915 0.00092661772) to (4.2360978 4.2360978 4.2350401) with tilt (-1.0363283e-17 5.9553259e-16 6.6498116e-16) triclinic box = (0.00092684915 0.00092684915 0.00092684915) to (4.2360978 4.2360978 4.2360978) with tilt (-1.0363283e-17 5.9553259e-16 6.6498116e-16) triclinic box = (0.00092684915 0.00092684915 0.00092684915) to (4.2360978 4.2360978 4.2360978) with tilt (-1.0365871e-17 5.9553259e-16 6.6498116e-16) triclinic box = (0.00092684915 0.00092684915 0.00092684915) to (4.2360978 4.2360978 4.2360978) with tilt (-1.0365871e-17 5.9568132e-16 6.6498116e-16) triclinic box = (0.00092684915 0.00092684915 0.00092684915) to (4.2360978 4.2360978 4.2360978) with tilt (-1.0365871e-17 5.9568132e-16 6.6514724e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433017 estimated absolute RMS force accuracy = 1.763193e-05 estimated relative force accuracy = 1.2244697e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.2489315e-13 -13.664624 -16945.461 -16945.461 -16945.461 1.5884386e-09 -3.738975e-09 -3.6271694e-09 -13.664624 -16945.461 -16945.461 -16945.461 1.5884386e-09 -3.738975e-09 -3.6271694e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092708057 0.00092684915 0.00092684915) to (4.2371555 4.2360978 4.2360978) with tilt (-1.0365871e-17 5.9568132e-16 6.6514724e-16) triclinic box = (0.00092708057 0.00092708057 0.00092684915) to (4.2371555 4.2371555 4.2360978) with tilt (-1.0365871e-17 5.9568132e-16 6.6514724e-16) triclinic box = (0.00092708057 0.00092708057 0.00092708057) to (4.2371555 4.2371555 4.2371555) with tilt (-1.0365871e-17 5.9568132e-16 6.6514724e-16) triclinic box = (0.00092708057 0.00092708057 0.00092708057) to (4.2371555 4.2371555 4.2371555) with tilt (-1.036846e-17 5.9568132e-16 6.6514724e-16) triclinic box = (0.00092708057 0.00092708057 0.00092708057) to (4.2371555 4.2371555 4.2371555) with tilt (-1.036846e-17 5.9583006e-16 6.6514724e-16) triclinic box = (0.00092708057 0.00092708057 0.00092708057) to (4.2371555 4.2371555 4.2371555) with tilt (-1.036846e-17 5.9583006e-16 6.6531331e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432763 estimated absolute RMS force accuracy = 1.7630192e-05 estimated relative force accuracy = 1.2243491e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.612252e-13 -13.664545 -18630.553 -18630.553 -18630.553 -9.0915273e-10 -1.0853565e-08 -1.0800371e-08 -13.664545 -18630.553 -18630.553 -18630.553 -9.0915273e-10 -1.0853565e-08 -1.0800371e-08 Loop time of 4.4e-07 on 1 procs for 0 steps with 12 atoms 227.3% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092731199 0.00092708057 0.00092708057) to (4.2382132 4.2371555 4.2371555) with tilt (-1.036846e-17 5.9583006e-16 6.6531331e-16) triclinic box = (0.00092731199 0.00092731199 0.00092708057) to (4.2382132 4.2382132 4.2371555) with tilt (-1.036846e-17 5.9583006e-16 6.6531331e-16) triclinic box = (0.00092731199 0.00092731199 0.00092731199) to (4.2382132 4.2382132 4.2382132) with tilt (-1.036846e-17 5.9583006e-16 6.6531331e-16) triclinic box = (0.00092731199 0.00092731199 0.00092731199) to (4.2382132 4.2382132 4.2382132) with tilt (-1.0371048e-17 5.9583006e-16 6.6531331e-16) triclinic box = (0.00092731199 0.00092731199 0.00092731199) to (4.2382132 4.2382132 4.2382132) with tilt (-1.0371048e-17 5.9597879e-16 6.6531331e-16) triclinic box = (0.00092731199 0.00092731199 0.00092731199) to (4.2382132 4.2382132 4.2382132) with tilt (-1.0371048e-17 5.9597879e-16 6.6547939e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432509 estimated absolute RMS force accuracy = 1.7628463e-05 estimated relative force accuracy = 1.224229e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 6.6169292e-14 -13.66449 -20312.34 -20312.34 -20312.34 -7.3184874e-10 -5.4457123e-10 -1.3998037e-10 -13.66449 -20312.34 -20312.34 -20312.34 -7.3184874e-10 -5.4457123e-10 -1.3998037e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 atoms 464.0% 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092754342 0.00092731199 0.00092731199) to (4.2392709 4.2382132 4.2382132) with tilt (-1.0371048e-17 5.9597879e-16 6.6547939e-16) triclinic box = (0.00092754342 0.00092754342 0.00092731199) to (4.2392709 4.2392709 4.2382132) with tilt (-1.0371048e-17 5.9597879e-16 6.6547939e-16) triclinic box = (0.00092754342 0.00092754342 0.00092754342) to (4.2392709 4.2392709 4.2392709) with tilt (-1.0371048e-17 5.9597879e-16 6.6547939e-16) triclinic box = (0.00092754342 0.00092754342 0.00092754342) to (4.2392709 4.2392709 4.2392709) with tilt (-1.0373636e-17 5.9597879e-16 6.6547939e-16) triclinic box = (0.00092754342 0.00092754342 0.00092754342) to (4.2392709 4.2392709 4.2392709) with tilt (-1.0373636e-17 5.9612753e-16 6.6547939e-16) triclinic box = (0.00092754342 0.00092754342 0.00092754342) to (4.2392709 4.2392709 4.2392709) with tilt (-1.0373636e-17 5.9612753e-16 6.6564547e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432255 estimated absolute RMS force accuracy = 1.7626741e-05 estimated relative force accuracy = 1.2241094e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.3827828e-13 -13.664441 -21989.705 -21989.705 -21989.705 -2.3127839e-09 -5.9021547e-09 -5.9073703e-09 -13.664441 -21989.705 -21989.705 -21989.705 -2.3127839e-09 -5.9021547e-09 -5.9073703e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092777484 0.00092754342 0.00092754342) to (4.2403286 4.2392709 4.2392709) with tilt (-1.0373636e-17 5.9612753e-16 6.6564547e-16) triclinic box = (0.00092777484 0.00092777484 0.00092754342) to (4.2403286 4.2403286 4.2392709) with tilt (-1.0373636e-17 5.9612753e-16 6.6564547e-16) triclinic box = (0.00092777484 0.00092777484 0.00092777484) to (4.2403286 4.2403286 4.2403286) with tilt (-1.0373636e-17 5.9612753e-16 6.6564547e-16) triclinic box = (0.00092777484 0.00092777484 0.00092777484) to (4.2403286 4.2403286 4.2403286) with tilt (-1.0376224e-17 5.9612753e-16 6.6564547e-16) triclinic box = (0.00092777484 0.00092777484 0.00092777484) to (4.2403286 4.2403286 4.2403286) with tilt (-1.0376224e-17 5.9627626e-16 6.6564547e-16) triclinic box = (0.00092777484 0.00092777484 0.00092777484) to (4.2403286 4.2403286 4.2403286) with tilt (-1.0376224e-17 5.9627626e-16 6.6581155e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432001 estimated absolute RMS force accuracy = 1.7625029e-05 estimated relative force accuracy = 1.2239905e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 6.9173833e-14 -13.664355 -23657.656 -23657.656 -23657.656 -1.8322749e-09 -3.3232828e-09 -3.2539058e-09 -13.664355 -23657.656 -23657.656 -23657.656 -1.8322749e-09 -3.3232828e-09 -3.2539058e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092800626 0.00092777484 0.00092777484) to (4.2413863 4.2403286 4.2403286) with tilt (-1.0376224e-17 5.9627626e-16 6.6581155e-16) triclinic box = (0.00092800626 0.00092800626 0.00092777484) to (4.2413863 4.2413863 4.2403286) with tilt (-1.0376224e-17 5.9627626e-16 6.6581155e-16) triclinic box = (0.00092800626 0.00092800626 0.00092800626) to (4.2413863 4.2413863 4.2413863) with tilt (-1.0376224e-17 5.9627626e-16 6.6581155e-16) triclinic box = (0.00092800626 0.00092800626 0.00092800626) to (4.2413863 4.2413863 4.2413863) with tilt (-1.0378813e-17 5.9627626e-16 6.6581155e-16) triclinic box = (0.00092800626 0.00092800626 0.00092800626) to (4.2413863 4.2413863 4.2413863) with tilt (-1.0378813e-17 5.96425e-16 6.6581155e-16) triclinic box = (0.00092800626 0.00092800626 0.00092800626) to (4.2413863 4.2413863 4.2413863) with tilt (-1.0378813e-17 5.96425e-16 6.6597763e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431747 estimated absolute RMS force accuracy = 1.7623324e-05 estimated relative force accuracy = 1.2238721e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 6.7980344e-14 -13.664269 -25263.987 -25263.987 -25263.987 6.8808009e-10 8.1803029e-10 8.5096126e-10 -13.664269 -25263.987 -25263.987 -25263.987 6.8808009e-10 8.1803029e-10 8.5096126e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092823768 0.00092800626 0.00092800626) to (4.242444 4.2413863 4.2413863) with tilt (-1.0378813e-17 5.96425e-16 6.6597763e-16) triclinic box = (0.00092823768 0.00092823768 0.00092800626) to (4.242444 4.242444 4.2413863) with tilt (-1.0378813e-17 5.96425e-16 6.6597763e-16) triclinic box = (0.00092823768 0.00092823768 0.00092823768) to (4.242444 4.242444 4.242444) with tilt (-1.0378813e-17 5.96425e-16 6.6597763e-16) triclinic box = (0.00092823768 0.00092823768 0.00092823768) to (4.242444 4.242444 4.242444) with tilt (-1.0381401e-17 5.96425e-16 6.6597763e-16) triclinic box = (0.00092823768 0.00092823768 0.00092823768) to (4.242444 4.242444 4.242444) with tilt (-1.0381401e-17 5.9657373e-16 6.6597763e-16) triclinic box = (0.00092823768 0.00092823768 0.00092823768) to (4.242444 4.242444 4.242444) with tilt (-1.0381401e-17 5.9657373e-16 6.6614371e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431494 estimated absolute RMS force accuracy = 1.7621629e-05 estimated relative force accuracy = 1.2237544e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 9.5819186e-14 -13.66419 -26923.028 -26923.028 -26923.028 -1.7025314e-09 5.2645104e-09 4.9130656e-09 -13.66419 -26923.028 -26923.028 -26923.028 -1.7025314e-09 5.2645104e-09 4.9130656e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092846911 0.00092823768 0.00092823768) to (4.2435017 4.242444 4.242444) with tilt (-1.0381401e-17 5.9657373e-16 6.6614371e-16) triclinic box = (0.00092846911 0.00092846911 0.00092823768) to (4.2435017 4.2435017 4.242444) with tilt (-1.0381401e-17 5.9657373e-16 6.6614371e-16) triclinic box = (0.00092846911 0.00092846911 0.00092846911) to (4.2435017 4.2435017 4.2435017) with tilt (-1.0381401e-17 5.9657373e-16 6.6614371e-16) triclinic box = (0.00092846911 0.00092846911 0.00092846911) to (4.2435017 4.2435017 4.2435017) with tilt (-1.0383989e-17 5.9657373e-16 6.6614371e-16) triclinic box = (0.00092846911 0.00092846911 0.00092846911) to (4.2435017 4.2435017 4.2435017) with tilt (-1.0383989e-17 5.9672247e-16 6.6614371e-16) triclinic box = (0.00092846911 0.00092846911 0.00092846911) to (4.2435017 4.2435017 4.2435017) with tilt (-1.0383989e-17 5.9672247e-16 6.6630979e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843124 estimated absolute RMS force accuracy = 1.7619941e-05 estimated relative force accuracy = 1.2236372e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.8014062e-13 -13.664104 -28576.866 -28576.866 -28576.866 -1.7741874e-09 -1.1519356e-08 -1.12169e-08 -13.664104 -28576.866 -28576.866 -28576.866 -1.7741874e-09 -1.1519356e-08 -1.12169e-08 Loop time of 4.5e-07 on 1 procs for 0 steps with 12 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 Kspace | 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 | | 4.5e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092870053 0.00092846911 0.00092846911) to (4.2445594 4.2435017 4.2435017) with tilt (-1.0383989e-17 5.9672247e-16 6.6630979e-16) triclinic box = (0.00092870053 0.00092870053 0.00092846911) to (4.2445594 4.2445594 4.2435017) with tilt (-1.0383989e-17 5.9672247e-16 6.6630979e-16) triclinic box = (0.00092870053 0.00092870053 0.00092870053) to (4.2445594 4.2445594 4.2445594) with tilt (-1.0383989e-17 5.9672247e-16 6.6630979e-16) triclinic box = (0.00092870053 0.00092870053 0.00092870053) to (4.2445594 4.2445594 4.2445594) with tilt (-1.0386577e-17 5.9672247e-16 6.6630979e-16) triclinic box = (0.00092870053 0.00092870053 0.00092870053) to (4.2445594 4.2445594 4.2445594) with tilt (-1.0386577e-17 5.968712e-16 6.6630979e-16) triclinic box = (0.00092870053 0.00092870053 0.00092870053) to (4.2445594 4.2445594 4.2445594) with tilt (-1.0386577e-17 5.968712e-16 6.6647587e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430987 estimated absolute RMS force accuracy = 1.7618263e-05 estimated relative force accuracy = 1.2235206e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 5.6780969e-14 -13.664021 -30228.501 -30228.501 -30228.501 -2.336774e-10 -5.1509299e-10 -1.2775161e-09 -13.664021 -30228.501 -30228.501 -30228.501 -2.336774e-10 -5.1509299e-10 -1.2775161e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092893195 0.00092870053 0.00092870053) to (4.2456171 4.2445594 4.2445594) with tilt (-1.0386577e-17 5.968712e-16 6.6647587e-16) triclinic box = (0.00092893195 0.00092893195 0.00092870053) to (4.2456171 4.2456171 4.2445594) with tilt (-1.0386577e-17 5.968712e-16 6.6647587e-16) triclinic box = (0.00092893195 0.00092893195 0.00092893195) to (4.2456171 4.2456171 4.2456171) with tilt (-1.0386577e-17 5.968712e-16 6.6647587e-16) triclinic box = (0.00092893195 0.00092893195 0.00092893195) to (4.2456171 4.2456171 4.2456171) with tilt (-1.0389166e-17 5.968712e-16 6.6647587e-16) triclinic box = (0.00092893195 0.00092893195 0.00092893195) to (4.2456171 4.2456171 4.2456171) with tilt (-1.0389166e-17 5.9701993e-16 6.6647587e-16) triclinic box = (0.00092893195 0.00092893195 0.00092893195) to (4.2456171 4.2456171 4.2456171) with tilt (-1.0389166e-17 5.9701993e-16 6.6664195e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430733 estimated absolute RMS force accuracy = 1.7616593e-05 estimated relative force accuracy = 1.2234047e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.8866159e-13 -13.663931 -31874.867 -31874.867 -31874.867 -1.8077485e-09 -1.2374262e-08 -1.2436631e-08 -13.663931 -31874.867 -31874.867 -31874.867 -1.8077485e-09 -1.2374262e-08 -1.2436631e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092916338 0.00092893195 0.00092893195) to (4.2466748 4.2456171 4.2456171) with tilt (-1.0389166e-17 5.9701993e-16 6.6664195e-16) triclinic box = (0.00092916338 0.00092916338 0.00092893195) to (4.2466748 4.2466748 4.2456171) with tilt (-1.0389166e-17 5.9701993e-16 6.6664195e-16) triclinic box = (0.00092916338 0.00092916338 0.00092916338) to (4.2466748 4.2466748 4.2466748) with tilt (-1.0389166e-17 5.9701993e-16 6.6664195e-16) triclinic box = (0.00092916338 0.00092916338 0.00092916338) to (4.2466748 4.2466748 4.2466748) with tilt (-1.0391754e-17 5.9701993e-16 6.6664195e-16) triclinic box = (0.00092916338 0.00092916338 0.00092916338) to (4.2466748 4.2466748 4.2466748) with tilt (-1.0391754e-17 5.9716867e-16 6.6664195e-16) triclinic box = (0.00092916338 0.00092916338 0.00092916338) to (4.2466748 4.2466748 4.2466748) with tilt (-1.0391754e-17 5.9716867e-16 6.6680803e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843048 estimated absolute RMS force accuracy = 1.7614932e-05 estimated relative force accuracy = 1.2232893e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.1746853e-13 -13.663816 -33509.873 -33509.873 -33509.873 5.5910897e-10 -4.6148013e-10 -5.3344993e-10 -13.663816 -33509.873 -33509.873 -33509.873 5.5910897e-10 -4.6148013e-10 -5.3344993e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0009293948 0.00092916338 0.00092916338) to (4.2477325 4.2466748 4.2466748) with tilt (-1.0391754e-17 5.9716867e-16 6.6680803e-16) triclinic box = (0.0009293948 0.0009293948 0.00092916338) to (4.2477325 4.2477325 4.2466748) with tilt (-1.0391754e-17 5.9716867e-16 6.6680803e-16) triclinic box = (0.0009293948 0.0009293948 0.0009293948) to (4.2477325 4.2477325 4.2477325) with tilt (-1.0391754e-17 5.9716867e-16 6.6680803e-16) triclinic box = (0.0009293948 0.0009293948 0.0009293948) to (4.2477325 4.2477325 4.2477325) with tilt (-1.0394342e-17 5.9716867e-16 6.6680803e-16) triclinic box = (0.0009293948 0.0009293948 0.0009293948) to (4.2477325 4.2477325 4.2477325) with tilt (-1.0394342e-17 5.973174e-16 6.6680803e-16) triclinic box = (0.0009293948 0.0009293948 0.0009293948) to (4.2477325 4.2477325 4.2477325) with tilt (-1.0394342e-17 5.973174e-16 6.6697411e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430226 estimated absolute RMS force accuracy = 1.761328e-05 estimated relative force accuracy = 1.2231746e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 7.7771123e-14 -13.663739 -35147.027 -35147.027 -35147.027 3.5342856e-10 4.3154789e-09 3.6581497e-09 -13.663739 -35147.027 -35147.027 -35147.027 3.5342856e-10 4.3154789e-09 3.6581497e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 12 atoms 222.2% 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 Kspace | 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 | | 4.5e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092962622 0.0009293948 0.0009293948) to (4.2487902 4.2477325 4.2477325) with tilt (-1.0394342e-17 5.973174e-16 6.6697411e-16) triclinic box = (0.00092962622 0.00092962622 0.0009293948) to (4.2487902 4.2487902 4.2477325) with tilt (-1.0394342e-17 5.973174e-16 6.6697411e-16) triclinic box = (0.00092962622 0.00092962622 0.00092962622) to (4.2487902 4.2487902 4.2487902) with tilt (-1.0394342e-17 5.973174e-16 6.6697411e-16) triclinic box = (0.00092962622 0.00092962622 0.00092962622) to (4.2487902 4.2487902 4.2487902) with tilt (-1.039693e-17 5.973174e-16 6.6697411e-16) triclinic box = (0.00092962622 0.00092962622 0.00092962622) to (4.2487902 4.2487902 4.2487902) with tilt (-1.039693e-17 5.9746614e-16 6.6697411e-16) triclinic box = (0.00092962622 0.00092962622 0.00092962622) to (4.2487902 4.2487902 4.2487902) with tilt (-1.039693e-17 5.9746614e-16 6.6714019e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18429973 estimated absolute RMS force accuracy = 1.7611638e-05 estimated relative force accuracy = 1.2230605e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.0401402e-13 -13.663618 -36774.408 -36774.408 -36774.408 1.4663648e-09 -7.0063163e-09 -7.1775032e-09 -13.663618 -36774.408 -36774.408 -36774.408 1.4663648e-09 -7.0063163e-09 -7.1775032e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 12 atoms 207.9% 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 Kspace | 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 | | 4.81e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00092985765 0.00092962622 0.00092962622) to (4.2498479 4.2487902 4.2487902) with tilt (-1.039693e-17 5.9746614e-16 6.6714019e-16) triclinic box = (0.00092985765 0.00092985765 0.00092962622) to (4.2498479 4.2498479 4.2487902) with tilt (-1.039693e-17 5.9746614e-16 6.6714019e-16) triclinic box = (0.00092985765 0.00092985765 0.00092985765) to (4.2498479 4.2498479 4.2498479) with tilt (-1.039693e-17 5.9746614e-16 6.6714019e-16) triclinic box = (0.00092985765 0.00092985765 0.00092985765) to (4.2498479 4.2498479 4.2498479) with tilt (-1.0399518e-17 5.9746614e-16 6.6714019e-16) triclinic box = (0.00092985765 0.00092985765 0.00092985765) to (4.2498479 4.2498479 4.2498479) with tilt (-1.0399518e-17 5.9761487e-16 6.6714019e-16) triclinic box = (0.00092985765 0.00092985765 0.00092985765) to (4.2498479 4.2498479 4.2498479) with tilt (-1.0399518e-17 5.9761487e-16 6.6730627e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1842972 estimated absolute RMS force accuracy = 1.7610004e-05 estimated relative force accuracy = 1.2229471e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 2.3071822e-13 -13.663501 -38397.964 -38397.964 -38397.964 -4.4471673e-10 -1.1931351e-08 -1.2588479e-08 -13.663501 -38397.964 -38397.964 -38397.964 -4.4471673e-10 -1.1931351e-08 -1.2588479e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00093008907 0.00092985765 0.00092985765) to (4.2509057 4.2498479 4.2498479) with tilt (-1.0399518e-17 5.9761487e-16 6.6730627e-16) triclinic box = (0.00093008907 0.00093008907 0.00092985765) to (4.2509057 4.2509057 4.2498479) with tilt (-1.0399518e-17 5.9761487e-16 6.6730627e-16) triclinic box = (0.00093008907 0.00093008907 0.00093008907) to (4.2509057 4.2509057 4.2509057) with tilt (-1.0399518e-17 5.9761487e-16 6.6730627e-16) triclinic box = (0.00093008907 0.00093008907 0.00093008907) to (4.2509057 4.2509057 4.2509057) with tilt (-1.0402107e-17 5.9761487e-16 6.6730627e-16) triclinic box = (0.00093008907 0.00093008907 0.00093008907) to (4.2509057 4.2509057 4.2509057) with tilt (-1.0402107e-17 5.9776361e-16 6.6730627e-16) triclinic box = (0.00093008907 0.00093008907 0.00093008907) to (4.2509057 4.2509057 4.2509057) with tilt (-1.0402107e-17 5.9776361e-16 6.6747234e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18429467 estimated absolute RMS force accuracy = 1.7608379e-05 estimated relative force accuracy = 1.2228343e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.6154439e-13 -13.66341 -40018.077 -40018.077 -40018.077 5.6042008e-11 -1.2108374e-08 -1.2024148e-08 -13.66341 -40018.077 -40018.077 -40018.077 5.6042008e-11 -1.2108374e-08 -1.2024148e-08 Loop time of 4.21e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00093032049 0.00093008907 0.00093008907) to (4.2519634 4.2509057 4.2509057) with tilt (-1.0402107e-17 5.9776361e-16 6.6747234e-16) triclinic box = (0.00093032049 0.00093032049 0.00093008907) to (4.2519634 4.2519634 4.2509057) with tilt (-1.0402107e-17 5.9776361e-16 6.6747234e-16) triclinic box = (0.00093032049 0.00093032049 0.00093032049) to (4.2519634 4.2519634 4.2519634) with tilt (-1.0402107e-17 5.9776361e-16 6.6747234e-16) triclinic box = (0.00093032049 0.00093032049 0.00093032049) to (4.2519634 4.2519634 4.2519634) with tilt (-1.0404695e-17 5.9776361e-16 6.6747234e-16) triclinic box = (0.00093032049 0.00093032049 0.00093032049) to (4.2519634 4.2519634 4.2519634) with tilt (-1.0404695e-17 5.9791234e-16 6.6747234e-16) triclinic box = (0.00093032049 0.00093032049 0.00093032049) to (4.2519634 4.2519634 4.2519634) with tilt (-1.0404695e-17 5.9791234e-16 6.6763842e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18429214 estimated absolute RMS force accuracy = 1.7606764e-05 estimated relative force accuracy = 1.2227221e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.6221746e-13 -13.663264 -41626.698 -41626.698 -41626.698 1.6555224e-09 6.7846629e-09 7.104394e-09 -13.663264 -41626.698 -41626.698 -41626.698 1.6555224e-09 6.7846629e-09 7.104394e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 12 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 Kspace | 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 229.04555095878498605 found at scale 0.99875000000000002665 at step number -5 Changing box ... triclinic box = (0.00092453492 0.00093032049 0.00093032049) to (4.2255208 4.2519634 4.2519634) with tilt (-1.0404695e-17 5.9791234e-16 6.6763842e-16) triclinic box = (0.00092453492 0.00092453492 0.00093032049) to (4.2255208 4.2255208 4.2519634) with tilt (-1.0404695e-17 5.9791234e-16 6.6763842e-16) triclinic box = (0.00092453492 0.00092453492 0.00092453492) to (4.2255208 4.2255208 4.2255208) with tilt (-1.0404695e-17 5.9791234e-16 6.6763842e-16) triclinic box = (0.00092453492 0.00092453492 0.00092453492) to (4.2255208 4.2255208 4.2255208) with tilt (-1.0339989e-17 5.9791234e-16 6.6763842e-16) triclinic box = (0.00092453492 0.00092453492 0.00092453492) to (4.2255208 4.2255208 4.2255208) with tilt (-1.0339989e-17 5.9419398e-16 6.6763842e-16) triclinic box = (0.00092453492 0.00092453492 0.00092453492) to (4.2255208 4.2255208 4.2255208) with tilt (-1.0339989e-17 5.9419398e-16 6.6348644e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435559 estimated absolute RMS force accuracy = 1.7649738e-05 estimated relative force accuracy = 1.2257065e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 8 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) = 19.63 | 19.63 | 19.63 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 0 -13.664861 229.04555 229.04555 229.04555 1.383613e-09 3.2118444e-09 2.8238104e-09 -13.664861 229.04555 229.04555 229.04555 1.383613e-09 3.2118444e-09 2.8238104e-09 9 0 -13.664861 229.04555 229.04555 229.04555 6.2852466e-10 3.8311824e-09 2.9941575e-09 -13.664861 229.04555 229.04555 229.04555 6.2852466e-10 3.8311824e-09 2.9941575e-09 Loop time of 0.0187033 on 1 procs for 1 steps with 12 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6648609401037 -13.6648609401037 -13.6648609401037 Force two-norm initial, final = 0.018669288 0.018669288 Force max component initial, final = 0.010778719 0.010778719 Final line search alpha, max atom move = 0.00028992315 3.125e-06 Iterations, force evaluations = 1 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015384 | 0.015384 | 0.015384 | 0.0 | 82.25 Bond | 2.883e-06 | 2.883e-06 | 2.883e-06 | 0.0 | 0.02 Kspace | 2.0681e-05 | 2.0681e-05 | 2.0681e-05 | 0.0 | 0.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014453 | 0.0014453 | 0.0014453 | 0.0 | 7.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.965e-06 | 1.965e-06 | 1.965e-06 | 0.0 | 0.01 Other | | 0.001848 | | | 9.88 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435559 estimated absolute RMS force accuracy = 1.7649738e-05 estimated relative force accuracy = 1.2257065e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 9 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) = 17.38 | 17.38 | 17.38 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 9 4.5963233e-14 -13.664861 229.04555 229.04555 229.04555 1.383613e-09 3.2118444e-09 2.8238104e-09 -13.664861 229.04555 229.04555 229.04555 1.383613e-09 3.2118444e-09 2.8238104e-09 10 1.11312e-13 -13.664861 229.04555 229.04555 229.04555 7.4975296e-10 3.6197275e-09 2.984742e-09 -13.664861 229.04555 229.04555 229.04555 7.4975296e-10 3.6197275e-09 2.984742e-09 Loop time of 0.00414227 on 1 procs for 1 steps with 12 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6648609401037 -13.6648609401037 -13.6648609401037 Force two-norm initial, final = 9.7941644e-14 2.062339e-13 Force max component initial, final = 4.5963233e-14 1.11312e-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 | 0.003729 | 0.003729 | 0.003729 | 0.0 | 90.02 Bond | 7.51e-07 | 7.51e-07 | 7.51e-07 | 0.0 | 0.02 Kspace | 5.029e-06 | 5.029e-06 | 5.029e-06 | 0.0 | 0.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035863 | 0.00035863 | 0.00035863 | 0.0 | 8.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.888e-05 | | | 1.18 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (4.22459626141758, 0.0, 0.0) Angstrom Relaxed b = (-1.03399891453906e-17, 4.22459626141758, 0.0) Angstrom Relaxed c = (5.94193980566894e-16, 6.6348644361792e-16, 4.22459626141758) Angstrom Energy per atom = -13.6648609401037 eV/atom ====================================== 4.22459626141758 4.22459626141758 4.22459626141758 -1.03399891453906e-17 5.94193980566894e-16 6.6348644361792e-16 -13.6648609401037 System init for write_data ... Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435559 estimated absolute RMS force accuracy = 1.7649738e-05 estimated relative force accuracy = 1.2257065e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule WARNING: Not all mixed pair coeffs generated from mixing. Use write_data with 'pair ij' option to store all pair coeffs. (src/write_data.cpp:326) 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