model name: Sim_LAMMPS_CoreShell_MitchellFincham_1993_NaCl__SM_672022050407_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_NaCl__SM_672022050407_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 (5.665 5.665 5.665) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 16 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 8 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 = 0.004 seconds Changing box ... triclinic box = (0 0 0) to (5.665 5.665 5.665) 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 Setting atom values ... 4 settings made for charge =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (0 0 0) to (5.636675 5.665 5.665) with tilt (0 0 0) triclinic box = (0 0 0) to (5.636675 5.636675 5.665) with tilt (0 0 0) triclinic box = (0 0 0) to (5.636675 5.636675 5.636675) with tilt (0 0 0) triclinic box = (0 0 0) to (5.636675 5.636675 5.636675) with tilt (0 0 0) triclinic box = (0 0 0) to (5.636675 5.636675 5.636675) with tilt (0 0 0) triclinic box = (0 0 0) to (5.636675 5.636675 5.636675) 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_672022050407_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) = 0.17900522 estimated absolute RMS force accuracy = 1.513777e-05 estimated relative force accuracy = 1.0512599e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.603473e-14 -0.70684652 778446.56 778446.56 778446.56 1.1020618e-10 -1.934623e-09 -1.9061597e-09 -0.70684652 778446.56 778446.56 778446.56 1.1020618e-10 -1.934623e-09 -1.9061597e-09 Loop time of 1.523e-06 on 1 procs for 0 steps with 16 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 | | 1.523e-06 | | |100.00 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6380912 5.636675 5.636675) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6380912 5.6380912 5.636675) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6380912 5.6380912 5.6380912) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6380912 5.6380912 5.6380912) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6380912 5.6380912 5.6380912) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6380912 5.6380912 5.6380912) 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) = 0.17900259 estimated absolute RMS force accuracy = 1.5137227e-05 estimated relative force accuracy = 1.0512223e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.8009153e-14 -0.71094056 775427.6 775427.6 775427.6 2.4081421e-10 1.7287773e-09 1.8186113e-09 -0.71094056 775427.6 775427.6 775427.6 2.4081421e-10 1.7287773e-09 1.8186113e-09 Loop time of 3.5e-07 on 1 procs for 0 steps with 16 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 | | 3.5e-07 | | |100.00 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6395075 5.6380912 5.6380912) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6395075 5.6395075 5.6380912) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6395075 5.6395075 5.6395075) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6395075 5.6395075 5.6395075) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6395075 5.6395075 5.6395075) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6395075 5.6395075 5.6395075) 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) = 0.17899996 estimated absolute RMS force accuracy = 1.5136685e-05 estimated relative force accuracy = 1.0511846e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.2732497e-14 -0.71501819 772420.25 772420.25 772420.25 3.0655826e-10 -3.8213702e-10 -3.4059944e-10 -0.71501819 772420.25 772420.25 772420.25 3.0655826e-10 -3.8213702e-10 -3.4059944e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6409237 5.6395075 5.6395075) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6409237 5.6409237 5.6395075) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6409237 5.6409237 5.6409237) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6409237 5.6409237 5.6409237) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6409237 5.6409237 5.6409237) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6409237 5.6409237 5.6409237) 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) = 0.17899733 estimated absolute RMS force accuracy = 1.5136144e-05 estimated relative force accuracy = 1.051147e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.0461094e-14 -0.71908312 769423.85 769423.85 769423.85 -3.4965273e-10 -5.4574285e-10 -5.1392395e-10 -0.71908312 769423.85 769423.85 769423.85 -3.4965273e-10 -5.4574285e-10 -5.1392395e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.64234 5.6409237 5.6409237) with tilt (0 0 0) triclinic box = (0 0 0) to (5.64234 5.64234 5.6409237) with tilt (0 0 0) triclinic box = (0 0 0) to (5.64234 5.64234 5.64234) with tilt (0 0 0) triclinic box = (0 0 0) to (5.64234 5.64234 5.64234) with tilt (0 0 0) triclinic box = (0 0 0) to (5.64234 5.64234 5.64234) with tilt (0 0 0) triclinic box = (0 0 0) to (5.64234 5.64234 5.64234) 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) = 0.1789947 estimated absolute RMS force accuracy = 1.5135603e-05 estimated relative force accuracy = 1.0511095e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.628453e-14 -0.72313349 766438.24 766438.24 766438.24 -1.5807576e-10 7.9950375e-11 2.4695142e-10 -0.72313349 766438.24 766438.24 766438.24 -1.5807576e-10 7.9950375e-11 2.4695142e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6437563 5.64234 5.64234) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6437563 5.6437563 5.64234) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6437563 5.6437563 5.6437563) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6437563 5.6437563 5.6437563) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6437563 5.6437563 5.6437563) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6437563 5.6437563 5.6437563) 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) = 0.17899207 estimated absolute RMS force accuracy = 1.5135062e-05 estimated relative force accuracy = 1.0510719e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 6.3227201e-14 -0.72717063 763463.49 763463.49 763463.49 9.3897048e-11 -2.0041518e-09 -1.9424523e-09 -0.72717063 763463.49 763463.49 763463.49 9.3897048e-11 -2.0041518e-09 -1.9424523e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 16 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 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 | | 4.11e-07 | | |100.00 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6451725 5.6437563 5.6437563) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6451725 5.6451725 5.6437563) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6451725 5.6451725 5.6451725) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6451725 5.6451725 5.6451725) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6451725 5.6451725 5.6451725) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6451725 5.6451725 5.6451725) 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) = 0.17898945 estimated absolute RMS force accuracy = 1.5134523e-05 estimated relative force accuracy = 1.0510344e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.9210015e-14 -0.73119563 760499.67 760499.67 760499.67 2.9419193e-10 2.0838455e-09 2.0930687e-09 -0.73119563 760499.67 760499.67 760499.67 2.9419193e-10 2.0838455e-09 2.0930687e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6465888 5.6451725 5.6451725) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6465888 5.6465888 5.6451725) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6465888 5.6465888 5.6465888) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6465888 5.6465888 5.6465888) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6465888 5.6465888 5.6465888) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6465888 5.6465888 5.6465888) 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) = 0.17898682 estimated absolute RMS force accuracy = 1.5133983e-05 estimated relative force accuracy = 1.050997e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.7442458e-14 -0.73520437 757546.95 757546.95 757546.95 2.8775546e-11 -1.6700819e-09 -1.7797641e-09 -0.73520437 757546.95 757546.95 757546.95 2.8775546e-11 -1.6700819e-09 -1.7797641e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.648005 5.6465888 5.6465888) with tilt (0 0 0) triclinic box = (0 0 0) to (5.648005 5.648005 5.6465888) with tilt (0 0 0) triclinic box = (0 0 0) to (5.648005 5.648005 5.648005) with tilt (0 0 0) triclinic box = (0 0 0) to (5.648005 5.648005 5.648005) with tilt (0 0 0) triclinic box = (0 0 0) to (5.648005 5.648005 5.648005) with tilt (0 0 0) triclinic box = (0 0 0) to (5.648005 5.648005 5.648005) 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) = 0.17898419 estimated absolute RMS force accuracy = 1.5133444e-05 estimated relative force accuracy = 1.0509595e-06 KSpace vectors: actual max1d max3d = 13 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 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) = 9.115 | 9.115 | 9.115 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.5564247e-14 -0.73920018 754604.64 754604.64 754604.64 -2.1710447e-10 3.9479444e-10 3.247574e-10 -0.73920018 754604.64 754604.64 754604.64 -2.1710447e-10 3.9479444e-10 3.247574e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6494212 5.648005 5.648005) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6494212 5.6494212 5.648005) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6494212 5.6494212 5.6494212) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6494212 5.6494212 5.6494212) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6494212 5.6494212 5.6494212) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6494212 5.6494212 5.6494212) 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) = 0.17898156 estimated absolute RMS force accuracy = 1.5132906e-05 estimated relative force accuracy = 1.0509222e-06 KSpace vectors: actual max1d max3d = 13 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 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) = 9.115 | 9.115 | 9.115 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.7912382e-14 -0.74318509 751673.05 751673.05 751673.05 1.8622292e-10 8.2895087e-11 1.8766182e-11 -0.74318509 751673.05 751673.05 751673.05 1.8622292e-10 8.2895087e-11 1.8766182e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6508375 5.6494212 5.6494212) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6508375 5.6508375 5.6494212) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6508375 5.6508375 5.6508375) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6508375 5.6508375 5.6508375) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6508375 5.6508375 5.6508375) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6508375 5.6508375 5.6508375) 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) = 0.17897894 estimated absolute RMS force accuracy = 1.5132368e-05 estimated relative force accuracy = 1.0508848e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.6730354e-14 -0.74715418 748752.44 748752.44 748752.44 -2.1299432e-10 -4.8211752e-10 -6.705079e-10 -0.74715418 748752.44 748752.44 748752.44 -2.1299432e-10 -4.8211752e-10 -6.705079e-10 Loop time of 4.7e-07 on 1 procs for 0 steps with 16 atoms 425.5% 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 | | 4.7e-07 | | |100.00 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6522537 5.6508375 5.6508375) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6522537 5.6522537 5.6508375) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6522537 5.6522537 5.6522537) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6522537 5.6522537 5.6522537) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6522537 5.6522537 5.6522537) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6522537 5.6522537 5.6522537) 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) = 0.17897631 estimated absolute RMS force accuracy = 1.5131831e-05 estimated relative force accuracy = 1.0508475e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.4408921e-14 -0.75110754 745842.67 745842.67 745842.67 -1.1394303e-11 1.4775357e-09 1.3529321e-09 -0.75110754 745842.67 745842.67 745842.67 -1.1394303e-11 1.4775357e-09 1.3529321e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.65367 5.6522537 5.6522537) with tilt (0 0 0) triclinic box = (0 0 0) to (5.65367 5.65367 5.6522537) with tilt (0 0 0) triclinic box = (0 0 0) to (5.65367 5.65367 5.65367) with tilt (0 0 0) triclinic box = (0 0 0) to (5.65367 5.65367 5.65367) with tilt (0 0 0) triclinic box = (0 0 0) to (5.65367 5.65367 5.65367) with tilt (0 0 0) triclinic box = (0 0 0) to (5.65367 5.65367 5.65367) 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) = 0.17897369 estimated absolute RMS force accuracy = 1.5131294e-05 estimated relative force accuracy = 1.0508102e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.9219682e-14 -0.75505326 742942.79 742942.79 742942.79 -4.695911e-10 -7.4044491e-10 -3.9807852e-10 -0.75505326 742942.79 742942.79 742942.79 -4.695911e-10 -7.4044491e-10 -3.9807852e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6550863 5.65367 5.65367) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6550863 5.6550863 5.65367) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6550863 5.6550863 5.6550863) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6550863 5.6550863 5.6550863) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6550863 5.6550863 5.6550863) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6550863 5.6550863 5.6550863) 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) = 0.17897106 estimated absolute RMS force accuracy = 1.5130758e-05 estimated relative force accuracy = 1.050773e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 6.7168493e-14 -0.75898193 740054.07 740054.07 740054.07 4.516712e-10 2.6212165e-09 2.7597468e-09 -0.75898193 740054.07 740054.07 740054.07 4.516712e-10 2.6212165e-09 2.7597468e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6565025 5.6550863 5.6550863) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6565025 5.6565025 5.6550863) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6565025 5.6565025 5.6565025) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6565025 5.6565025 5.6565025) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6565025 5.6565025 5.6565025) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6565025 5.6565025 5.6565025) 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) = 0.17896844 estimated absolute RMS force accuracy = 1.5130222e-05 estimated relative force accuracy = 1.0507358e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 7.0776718e-14 -0.76289626 737175.99 737175.99 737175.99 -1.5376461e-11 5.9066158e-10 8.9782384e-10 -0.76289626 737175.99 737175.99 737175.99 -1.5376461e-11 5.9066158e-10 8.9782384e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6579188 5.6565025 5.6565025) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6579188 5.6579188 5.6565025) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6579188 5.6579188 5.6579188) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6579188 5.6579188 5.6579188) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6579188 5.6579188 5.6579188) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6579188 5.6579188 5.6579188) 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) = 0.17896582 estimated absolute RMS force accuracy = 1.5129687e-05 estimated relative force accuracy = 1.0506986e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.0356607e-14 -0.76679267 734303.53 734303.53 734303.53 2.3463344e-10 9.566518e-10 1.3028913e-09 -0.76679267 734303.53 734303.53 734303.53 2.3463344e-10 9.566518e-10 1.3028913e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 16 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 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 | | 4.11e-07 | | |100.00 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.659335 5.6579188 5.6579188) with tilt (0 0 0) triclinic box = (0 0 0) to (5.659335 5.659335 5.6579188) with tilt (0 0 0) triclinic box = (0 0 0) to (5.659335 5.659335 5.659335) with tilt (0 0 0) triclinic box = (0 0 0) to (5.659335 5.659335 5.659335) with tilt (0 0 0) triclinic box = (0 0 0) to (5.659335 5.659335 5.659335) with tilt (0 0 0) triclinic box = (0 0 0) to (5.659335 5.659335 5.659335) 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) = 0.1789632 estimated absolute RMS force accuracy = 1.5129152e-05 estimated relative force accuracy = 1.0506615e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.3771597e-14 -0.77068213 731446.21 731446.21 731446.21 2.2523339e-10 1.8411681e-10 1.0707794e-10 -0.77068213 731446.21 731446.21 731446.21 2.2523339e-10 1.8411681e-10 1.0707794e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 16 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 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 | | 4.11e-07 | | |100.00 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6607512 5.659335 5.659335) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6607512 5.6607512 5.659335) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6607512 5.6607512 5.6607512) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6607512 5.6607512 5.6607512) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6607512 5.6607512 5.6607512) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6607512 5.6607512 5.6607512) 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) = 0.17896057 estimated absolute RMS force accuracy = 1.5128618e-05 estimated relative force accuracy = 1.0506244e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.1207675e-14 -0.77455738 728599.51 728599.51 728599.51 -4.3856799e-11 -2.1134874e-10 -3.5801976e-10 -0.77455738 728599.51 728599.51 728599.51 -4.3856799e-11 -2.1134874e-10 -3.5801976e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6621675 5.6607512 5.6607512) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6621675 5.6621675 5.6607512) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6621675 5.6621675 5.6621675) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6621675 5.6621675 5.6621675) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6621675 5.6621675 5.6621675) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6621675 5.6621675 5.6621675) 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) = 0.17895795 estimated absolute RMS force accuracy = 1.5128084e-05 estimated relative force accuracy = 1.0505873e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.255729e-14 -0.77842222 725763.02 725763.02 725763.02 -3.5536355e-10 -2.1716302e-09 -1.9695188e-09 -0.77842222 725763.02 725763.02 725763.02 -3.5536355e-10 -2.1716302e-09 -1.9695188e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6635837 5.6621675 5.6621675) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6635837 5.6635837 5.6621675) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6635837 5.6635837 5.6635837) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6635837 5.6635837 5.6635837) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6635837 5.6635837 5.6635837) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6635837 5.6635837 5.6635837) 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) = 0.17895533 estimated absolute RMS force accuracy = 1.5127551e-05 estimated relative force accuracy = 1.0505503e-06 KSpace vectors: actual max1d max3d = 13 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 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) = 9.115 | 9.115 | 9.115 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.6351811e-14 -0.78227239 722936.81 722936.81 722936.81 -3.5174804e-10 4.6921202e-10 1.8930817e-10 -0.78227239 722936.81 722936.81 722936.81 -3.5174804e-10 4.6921202e-10 1.8930817e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 16 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 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 | | 4.01e-07 | | |100.00 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.665 5.6635837 5.6635837) with tilt (0 0 0) triclinic box = (0 0 0) to (5.665 5.665 5.6635837) with tilt (0 0 0) triclinic box = (0 0 0) to (5.665 5.665 5.665) with tilt (0 0 0) triclinic box = (0 0 0) to (5.665 5.665 5.665) with tilt (0 0 0) triclinic box = (0 0 0) to (5.665 5.665 5.665) with tilt (0 0 0) triclinic box = (0 0 0) to (5.665 5.665 5.665) 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) = 0.17895271 estimated absolute RMS force accuracy = 1.5127018e-05 estimated relative force accuracy = 1.0505133e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.8208646e-14 -0.78610729 720121.29 720121.29 720121.29 -2.9843981e-11 3.3499406e-09 3.0099499e-09 -0.78610729 720121.29 720121.29 720121.29 -2.9843981e-11 3.3499406e-09 3.0099499e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6664163 5.665 5.665) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6664163 5.6664163 5.665) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6664163 5.6664163 5.6664163) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6664163 5.6664163 5.6664163) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6664163 5.6664163 5.6664163) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6664163 5.6664163 5.6664163) 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) = 0.17895009 estimated absolute RMS force accuracy = 1.5126486e-05 estimated relative force accuracy = 1.0504763e-06 KSpace vectors: actual max1d max3d = 13 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 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) = 9.115 | 9.115 | 9.115 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.3809297e-14 -0.78993108 717315.87 717315.87 717315.87 -3.403038e-10 -6.9317355e-10 -8.8871308e-10 -0.78993108 717315.87 717315.87 717315.87 -3.403038e-10 -6.9317355e-10 -8.8871308e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6678325 5.6664163 5.6664163) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6678325 5.6678325 5.6664163) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6678325 5.6678325 5.6678325) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6678325 5.6678325 5.6678325) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6678325 5.6678325 5.6678325) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6678325 5.6678325 5.6678325) 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) = 0.17894748 estimated absolute RMS force accuracy = 1.5125954e-05 estimated relative force accuracy = 1.0504394e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 6.0895733e-14 -0.7937459 714520.27 714520.27 714520.27 -7.7163114e-11 -2.30128e-10 -2.1767387e-10 -0.7937459 714520.27 714520.27 714520.27 -7.7163114e-11 -2.30128e-10 -2.1767387e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6692488 5.6678325 5.6678325) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6692488 5.6692488 5.6678325) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6692488 5.6692488 5.6692488) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6692488 5.6692488 5.6692488) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6692488 5.6692488 5.6692488) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6692488 5.6692488 5.6692488) 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) = 0.17894486 estimated absolute RMS force accuracy = 1.5125423e-05 estimated relative force accuracy = 1.0504025e-06 KSpace vectors: actual max1d max3d = 13 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 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) = 9.115 | 9.115 | 9.115 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.8651747e-14 -0.79754098 711735.52 711735.52 711735.52 1.2221303e-10 7.7773899e-10 8.8377505e-10 -0.79754098 711735.52 711735.52 711735.52 1.2221303e-10 7.7773899e-10 8.8377505e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.670665 5.6692488 5.6692488) with tilt (0 0 0) triclinic box = (0 0 0) to (5.670665 5.670665 5.6692488) with tilt (0 0 0) triclinic box = (0 0 0) to (5.670665 5.670665 5.670665) with tilt (0 0 0) triclinic box = (0 0 0) to (5.670665 5.670665 5.670665) with tilt (0 0 0) triclinic box = (0 0 0) to (5.670665 5.670665 5.670665) with tilt (0 0 0) triclinic box = (0 0 0) to (5.670665 5.670665 5.670665) 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) = 0.17894224 estimated absolute RMS force accuracy = 1.5124893e-05 estimated relative force accuracy = 1.0503657e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.758997e-14 -0.80132406 708960.91 708960.91 708960.91 -5.3449529e-10 -2.4073656e-09 -2.2343075e-09 -0.80132406 708960.91 708960.91 708960.91 -5.3449529e-10 -2.4073656e-09 -2.2343075e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6720812 5.670665 5.670665) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6720812 5.6720812 5.670665) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6720812 5.6720812 5.6720812) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6720812 5.6720812 5.6720812) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6720812 5.6720812 5.6720812) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6720812 5.6720812 5.6720812) 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) = 0.17893962 estimated absolute RMS force accuracy = 1.5124362e-05 estimated relative force accuracy = 1.0503288e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.967071e-14 -0.80509725 706196.23 706196.23 706196.23 2.7972393e-11 -2.4724875e-10 -1.5082536e-10 -0.80509725 706196.23 706196.23 706196.23 2.7972393e-11 -2.4724875e-10 -1.5082536e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 16 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 | | 4.11e-07 | | |100.00 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6734975 5.6720812 5.6720812) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6734975 5.6734975 5.6720812) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6734975 5.6734975 5.6734975) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6734975 5.6734975 5.6734975) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6734975 5.6734975 5.6734975) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6734975 5.6734975 5.6734975) 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) = 0.17893701 estimated absolute RMS force accuracy = 1.5123833e-05 estimated relative force accuracy = 1.0502921e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 6.2097896e-14 -0.80885881 703441.38 703441.38 703441.38 2.5399775e-10 -3.0886786e-09 -3.1074375e-09 -0.80885881 703441.38 703441.38 703441.38 2.5399775e-10 -3.0886786e-09 -3.1074375e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 16 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 | | 4.4e-07 | | |100.00 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6749137 5.6734975 5.6734975) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6749137 5.6749137 5.6734975) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6749137 5.6749137 5.6749137) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6749137 5.6749137 5.6749137) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6749137 5.6749137 5.6749137) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6749137 5.6749137 5.6749137) 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) = 0.17893439 estimated absolute RMS force accuracy = 1.5123304e-05 estimated relative force accuracy = 1.0502553e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.3870753e-14 -0.81260335 700696.89 700696.89 700696.89 -6.1966733e-10 -1.5608463e-09 -1.4211547e-09 -0.81260335 700696.89 700696.89 700696.89 -6.1966733e-10 -1.5608463e-09 -1.4211547e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.67633 5.6749137 5.6749137) with tilt (0 0 0) triclinic box = (0 0 0) to (5.67633 5.67633 5.6749137) with tilt (0 0 0) triclinic box = (0 0 0) to (5.67633 5.67633 5.67633) with tilt (0 0 0) triclinic box = (0 0 0) to (5.67633 5.67633 5.67633) with tilt (0 0 0) triclinic box = (0 0 0) to (5.67633 5.67633 5.67633) with tilt (0 0 0) triclinic box = (0 0 0) to (5.67633 5.67633 5.67633) 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) = 0.17893178 estimated absolute RMS force accuracy = 1.5122775e-05 estimated relative force accuracy = 1.0502186e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.3195668e-14 -0.81633552 697962.71 697962.71 697962.71 -1.1900678e-10 5.1147695e-10 6.9302649e-10 -0.81633552 697962.71 697962.71 697962.71 -1.1900678e-10 5.1147695e-10 6.9302649e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6777463 5.67633 5.67633) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6777463 5.6777463 5.67633) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6777463 5.6777463 5.6777463) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6777463 5.6777463 5.6777463) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6777463 5.6777463 5.6777463) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6777463 5.6777463 5.6777463) 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) = 0.17892916 estimated absolute RMS force accuracy = 1.5122247e-05 estimated relative force accuracy = 1.0501819e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.1902926e-14 -0.82005757 695238.19 695238.19 695238.19 -2.2686552e-10 5.0913894e-10 6.7792503e-10 -0.82005757 695238.19 695238.19 695238.19 -2.2686552e-10 5.0913894e-10 6.7792503e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6791625 5.6777463 5.6777463) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6791625 5.6791625 5.6777463) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6791625 5.6791625 5.6791625) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6791625 5.6791625 5.6791625) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6791625 5.6791625 5.6791625) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6791625 5.6791625 5.6791625) 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) = 0.17892655 estimated absolute RMS force accuracy = 1.512172e-05 estimated relative force accuracy = 1.0501453e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.2959746e-14 -0.82376834 692523.07 692523.07 692523.07 -1.7073433e-10 -1.3176565e-10 -3.4843798e-10 -0.82376834 692523.07 692523.07 692523.07 -1.7073433e-10 -1.3176565e-10 -3.4843798e-10 Loop time of 4.4e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6805788 5.6791625 5.6791625) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6805788 5.6805788 5.6791625) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6805788 5.6805788 5.6805788) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6805788 5.6805788 5.6805788) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6805788 5.6805788 5.6805788) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6805788 5.6805788 5.6805788) 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) = 0.17892394 estimated absolute RMS force accuracy = 1.5121193e-05 estimated relative force accuracy = 1.0501087e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.5971226e-14 -0.82746065 689819.02 689819.02 689819.02 -1.1086949e-10 -7.4307633e-10 -8.4205437e-10 -0.82746065 689819.02 689819.02 689819.02 -1.1086949e-10 -7.4307633e-10 -8.4205437e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.681995 5.6805788 5.6805788) with tilt (0 0 0) triclinic box = (0 0 0) to (5.681995 5.681995 5.6805788) with tilt (0 0 0) triclinic box = (0 0 0) to (5.681995 5.681995 5.681995) with tilt (0 0 0) triclinic box = (0 0 0) to (5.681995 5.681995 5.681995) with tilt (0 0 0) triclinic box = (0 0 0) to (5.681995 5.681995 5.681995) with tilt (0 0 0) triclinic box = (0 0 0) to (5.681995 5.681995 5.681995) 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) = 0.17892132 estimated absolute RMS force accuracy = 1.5120666e-05 estimated relative force accuracy = 1.0500721e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 7.242709e-14 -0.83114376 687124.2 687124.2 687124.2 -2.4851051e-10 -4.39249e-09 -4.3073319e-09 -0.83114376 687124.2 687124.2 687124.2 -2.4851051e-10 -4.39249e-09 -4.3073319e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6834112 5.681995 5.681995) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6834112 5.6834112 5.681995) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6834112 5.6834112 5.6834112) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6834112 5.6834112 5.6834112) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6834112 5.6834112 5.6834112) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6834112 5.6834112 5.6834112) 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) = 0.17891871 estimated absolute RMS force accuracy = 1.512014e-05 estimated relative force accuracy = 1.0500356e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.6657123e-14 -0.83481453 684439.22 684439.22 684439.22 2.983956e-10 2.2699901e-09 2.2788718e-09 -0.83481453 684439.22 684439.22 684439.22 2.983956e-10 2.2699901e-09 2.2788718e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 16 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 | | 4.01e-07 | | |100.00 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6848275 5.6834112 5.6834112) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6848275 5.6848275 5.6834112) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6848275 5.6848275 5.6848275) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6848275 5.6848275 5.6848275) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6848275 5.6848275 5.6848275) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6848275 5.6848275 5.6848275) 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) = 0.1789161 estimated absolute RMS force accuracy = 1.5119614e-05 estimated relative force accuracy = 1.0499991e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.8255176e-14 -0.83847444 681763.99 681763.99 681763.99 -2.1602015e-10 1.1569192e-09 1.2634806e-09 -0.83847444 681763.99 681763.99 681763.99 -2.1602015e-10 1.1569192e-09 1.2634806e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6862437 5.6848275 5.6848275) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6862437 5.6862437 5.6848275) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6862437 5.6862437 5.6862437) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6862437 5.6862437 5.6862437) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6862437 5.6862437 5.6862437) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6862437 5.6862437 5.6862437) 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) = 0.17891349 estimated absolute RMS force accuracy = 1.5119089e-05 estimated relative force accuracy = 1.0499626e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.800643e-14 -0.842118 679098.83 679098.83 679098.83 3.4283042e-10 -2.4069332e-10 -2.5615159e-10 -0.842118 679098.83 679098.83 679098.83 3.4283042e-10 -2.4069332e-10 -2.5615159e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.68766 5.6862437 5.6862437) with tilt (0 0 0) triclinic box = (0 0 0) to (5.68766 5.68766 5.6862437) with tilt (0 0 0) triclinic box = (0 0 0) to (5.68766 5.68766 5.68766) with tilt (0 0 0) triclinic box = (0 0 0) to (5.68766 5.68766 5.68766) with tilt (0 0 0) triclinic box = (0 0 0) to (5.68766 5.68766 5.68766) with tilt (0 0 0) triclinic box = (0 0 0) to (5.68766 5.68766 5.68766) 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) = 0.17891088 estimated absolute RMS force accuracy = 1.5118565e-05 estimated relative force accuracy = 1.0499262e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.5539961e-14 -0.84575011 676443.32 676443.32 676443.32 -1.7969216e-10 4.2594643e-10 3.075092e-10 -0.84575011 676443.32 676443.32 676443.32 -1.7969216e-10 4.2594643e-10 3.075092e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6890763 5.68766 5.68766) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6890763 5.6890763 5.68766) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6890763 5.6890763 5.6890763) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6890763 5.6890763 5.6890763) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6890763 5.6890763 5.6890763) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6890763 5.6890763 5.6890763) 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) = 0.17890827 estimated absolute RMS force accuracy = 1.5118041e-05 estimated relative force accuracy = 1.0498898e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.0038472e-14 -0.84937379 673797.21 673797.21 673797.21 8.5648468e-10 9.743488e-10 8.4106493e-10 -0.84937379 673797.21 673797.21 673797.21 8.5648468e-10 9.743488e-10 8.4106493e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6904925 5.6890763 5.6890763) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6904925 5.6904925 5.6890763) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6904925 5.6904925 5.6904925) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6904925 5.6904925 5.6904925) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6904925 5.6904925 5.6904925) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6904925 5.6904925 5.6904925) 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) = 0.17890566 estimated absolute RMS force accuracy = 1.5117517e-05 estimated relative force accuracy = 1.0498535e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.9904525e-14 -0.85298236 671160.94 671160.94 671160.94 2.4406967e-10 3.0026261e-09 3.0521967e-09 -0.85298236 671160.94 671160.94 671160.94 2.4406967e-10 3.0026261e-09 3.0521967e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.6919088 5.6904925 5.6904925) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6919088 5.6919088 5.6904925) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6919088 5.6919088 5.6919088) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6919088 5.6919088 5.6919088) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6919088 5.6919088 5.6919088) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6919088 5.6919088 5.6919088) 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) = 0.17890306 estimated absolute RMS force accuracy = 1.5116994e-05 estimated relative force accuracy = 1.0498172e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.3391011e-14 -0.85657512 668534.57 668534.57 668534.57 -3.3153442e-10 -5.030827e-10 -6.4719128e-10 -0.85657512 668534.57 668534.57 668534.57 -3.3153442e-10 -5.030827e-10 -6.4719128e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.693325 5.6919088 5.6919088) with tilt (0 0 0) triclinic box = (0 0 0) to (5.693325 5.693325 5.6919088) with tilt (0 0 0) triclinic box = (0 0 0) to (5.693325 5.693325 5.693325) with tilt (0 0 0) triclinic box = (0 0 0) to (5.693325 5.693325 5.693325) with tilt (0 0 0) triclinic box = (0 0 0) to (5.693325 5.693325 5.693325) with tilt (0 0 0) triclinic box = (0 0 0) to (5.693325 5.693325 5.693325) 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) = 0.17890045 estimated absolute RMS force accuracy = 1.5116472e-05 estimated relative force accuracy = 1.0497809e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.3417713e-14 -0.86015947 665917.68 665917.68 665917.68 -1.8505583e-11 1.1358441e-09 1.497169e-09 -0.86015947 665917.68 665917.68 665917.68 -1.8505583e-11 1.1358441e-09 1.497169e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 16 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: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30952 ave 30952 max 30952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30952 Ave neighs/atom = 1934.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 665917.67676562769338 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (0 0 0) to (5.693325 5.693325 5.693325) with tilt (0 0 0) triclinic box = (0 0 0) to (5.693325 5.693325 5.693325) with tilt (0 0 0) triclinic box = (0 0 0) to (5.693325 5.693325 5.693325) with tilt (0 0 0) triclinic box = (0 0 0) to (5.693325 5.693325 5.693325) with tilt (0 0 0) triclinic box = (0 0 0) to (5.693325 5.693325 5.693325) with tilt (0 0 0) triclinic box = (0 0 0) to (5.693325 5.693325 5.693325) with tilt (0 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17890045 estimated absolute RMS force accuracy = 1.5116472e-05 estimated relative force accuracy = 1.0497809e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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) = 11.75 | 11.75 | 11.75 Mbytes Step v_fmax_eVperA v_E_eV v_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 -0.86015947 665917.68 665917.68 665917.68 -1.8505583e-11 1.1358441e-09 1.497169e-09 -0.86015947 665917.68 665917.68 665917.68 -1.8505583e-11 1.1358441e-09 1.497169e-09 1000 0 -1.6175426 117382.72 117382.72 117382.72 1.5115571e-10 1.8317706e-10 1.9368802e-10 -1.6175426 117382.72 117382.72 117382.72 1.5115571e-10 1.8317706e-10 1.9368802e-10 1932 0 -1.7324336 245.16471 245.16471 245.16471 -9.4609951e-12 -8.0739591e-11 -1.4586919e-11 -1.7324336 245.16471 245.16471 245.16471 -9.4609951e-12 -8.0739591e-11 -1.4586919e-11 Loop time of 1.72029 on 1 procs for 1932 steps with 16 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 = -0.860159471765329 -1.73243355082875 -1.73243355082875 Force two-norm initial, final = 132.8522 0.069618304 Force max component initial, final = 76.702252 0.040194146 Final line search alpha, max atom move = 3.887382e-05 1.5625e-06 Iterations, force evaluations = 1932 1939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3998 | 1.3998 | 1.3998 | 0.0 | 81.37 Bond | 0.00052601 | 0.00052601 | 0.00052601 | 0.0 | 0.03 Kspace | 0.0067083 | 0.0067083 | 0.0067083 | 0.0 | 0.39 Neigh | 0.00065173 | 0.00065173 | 0.00065173 | 0.0 | 0.04 Comm | 0.12704 | 0.12704 | 0.12704 | 0.0 | 7.38 Output | 0.00022555 | 0.00022555 | 0.00022555 | 0.0 | 0.01 Modify | 0.00031152 | 0.00031152 | 0.00031152 | 0.0 | 0.02 Other | | 0.1851 | | | 10.76 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22696 ave 22696 max 22696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22696 Ave neighs/atom = 1418.5 Ave special neighs/atom = 1 Neighbor list builds = 1 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1770408 estimated absolute RMS force accuracy = 1.4825963e-05 estimated relative force accuracy = 1.0296062e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 1932 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) = 10.62 | 10.62 | 10.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1932 9.7687483e-14 -1.7324331 245.43252 245.43252 245.43252 -3.8118748e-12 -4.2214909e-11 -3.8052844e-11 -1.7324331 245.43252 245.43252 245.43252 -3.8118748e-12 -4.2214909e-11 -3.8052844e-11 1933 9.7782893e-14 -1.7324331 245.43252 245.43252 245.43252 3.4173902e-11 -9.8131336e-12 -2.279373e-11 -1.7324331 245.43252 245.43252 245.43252 3.4173902e-11 -9.8131336e-12 -2.279373e-11 Loop time of 0.00180182 on 1 procs for 1 steps with 16 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -1.73243312753065 -1.73243312753065 -1.73243312753065 Force two-norm initial, final = 2.2485217e-13 2.2243116e-13 Force max component initial, final = 9.7687483e-14 9.7782893e-14 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 | 0.0016205 | 0.0016205 | 0.0016205 | 0.0 | 89.94 Bond | 8.12e-07 | 8.12e-07 | 8.12e-07 | 0.0 | 0.05 Kspace | 1.0749e-05 | 1.0749e-05 | 1.0749e-05 | 0.0 | 0.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001347 | 0.0001347 | 0.0001347 | 0.0 | 7.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.504e-05 | | | 1.94 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6734 ave 6734 max 6734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18248 ave 18248 max 18248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18248 Ave neighs/atom = 1140.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (6.7924213912496, 0.0, 0.0) Angstrom Relaxed b = (-8.79728312213458e-17, 6.7924213912496, 0.0) Angstrom Relaxed c = (-1.22319759800575e-16, 9.34734817815274e-18, 6.7924213912496) Angstrom Energy per atom = -1.73243312753065 eV/atom ====================================== 6.7924213912496 6.7924213912496 6.7924213912496 -8.79728312213458e-17 -1.22319759800575e-16 9.34734817815274e-18 -1.73243312753065 System init for write_data ... Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1770408 estimated absolute RMS force accuracy = 1.4825963e-05 estimated relative force accuracy = 1.0296062e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 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: 0:00:01 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