model name: Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 AFLOW prototype label: AB_oI32_72_2j_2j path to atom type mapping file:LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # ============================================================== Input datafile = input0.dat ============================================================== Reading data file ... orthogonal box = (0 0 0) to (14.5315 6.2162 4.2087) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 48 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 16 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 (14.5315 6.2162 4.2087) with tilt (0 0 0) Setting atom values ... 16 settings made for charge Setting atom values ... 16 settings made for charge Setting atom values ... 16 settings made for charge =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (0 0 0) to (14.458842 6.2162 4.2087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.458842 6.185119 4.2087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.458842 6.185119 4.1876565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.458842 6.185119 4.1876565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.458842 6.185119 4.1876565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.458842 6.185119 4.1876565) with tilt (0 0 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_579243392924_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18362005 estimated absolute RMS force accuracy = 1.8520356e-05 estimated relative force accuracy = 1.2861676e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 22 ghost atom cutoff = 22 binsize = 11, bins = 2 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) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.5891651 -13.595915 -28337.972 -17986.155 -23938.156 -6.4515311e-10 5.9447956e-09 2.4925298e-09 -13.595915 -28337.972 -17986.155 -23938.156 -6.4515311e-10 5.9447956e-09 2.4925298e-09 Loop time of 1.743e-06 on 1 procs for 0 steps with 48 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 | | 1.743e-06 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136696 ave 136696 max 136696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136696 Ave neighs/atom = 2847.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.462475 6.185119 4.1876565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.462475 6.186673 4.1876565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.462475 6.186673 4.1887087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.462475 6.186673 4.1887087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.462475 6.186673 4.1887087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.462475 6.186673 4.1887087) 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) = 0.18361749 estimated absolute RMS force accuracy = 1.8535e-05 estimated relative force accuracy = 1.2871845e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.5906283 -13.595828 -29650.115 -19120.243 -25363.023 6.4415164e-09 -1.5890262e-10 3.4507761e-10 -13.595828 -29650.115 -19120.243 -25363.023 6.4415164e-09 -1.5890262e-10 3.4507761e-10 Loop time of 4.6e-07 on 1 procs for 0 steps with 48 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 | | 4.6e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136664 ave 136664 max 136664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136664 Ave neighs/atom = 2847.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.466108 6.186673 4.1887087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.466108 6.1882271 4.1887087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.466108 6.1882271 4.1897609) with tilt (0 0 0) triclinic box = (0 0 0) to (14.466108 6.1882271 4.1897609) with tilt (0 0 0) triclinic box = (0 0 0) to (14.466108 6.1882271 4.1897609) with tilt (0 0 0) triclinic box = (0 0 0) to (14.466108 6.1882271 4.1897609) 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) = 0.18361492 estimated absolute RMS force accuracy = 1.8549809e-05 estimated relative force accuracy = 1.288213e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.5920822 -13.595737 -30956.593 -20249.927 -26781.514 -2.8850952e-09 5.0247329e-10 -8.6142064e-11 -13.595737 -30956.593 -20249.927 -26781.514 -2.8850952e-09 5.0247329e-10 -8.6142064e-11 Loop time of 6.72e-07 on 1 procs for 0 steps with 48 atoms 148.8% 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 | | 6.72e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136664 ave 136664 max 136664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136664 Ave neighs/atom = 2847.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.469741 6.1882271 4.1897609) with tilt (0 0 0) triclinic box = (0 0 0) to (14.469741 6.1897811 4.1897609) with tilt (0 0 0) triclinic box = (0 0 0) to (14.469741 6.1897811 4.190813) with tilt (0 0 0) triclinic box = (0 0 0) to (14.469741 6.1897811 4.190813) with tilt (0 0 0) triclinic box = (0 0 0) to (14.469741 6.1897811 4.190813) with tilt (0 0 0) triclinic box = (0 0 0) to (14.469741 6.1897811 4.190813) 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) = 0.18361236 estimated absolute RMS force accuracy = 1.8564786e-05 estimated relative force accuracy = 1.2892531e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.5935381 -13.595639 -32257.992 -21375.727 -28196.177 -6.2365425e-09 8.7849524e-09 3.6986106e-09 -13.595639 -32257.992 -21375.727 -28196.177 -6.2365425e-09 8.7849524e-09 3.6986106e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136664 ave 136664 max 136664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136664 Ave neighs/atom = 2847.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.473374 6.1897811 4.190813) with tilt (0 0 0) triclinic box = (0 0 0) to (14.473374 6.1913352 4.190813) with tilt (0 0 0) triclinic box = (0 0 0) to (14.473374 6.1913352 4.1918652) with tilt (0 0 0) triclinic box = (0 0 0) to (14.473374 6.1913352 4.1918652) with tilt (0 0 0) triclinic box = (0 0 0) to (14.473374 6.1913352 4.1918652) with tilt (0 0 0) triclinic box = (0 0 0) to (14.473374 6.1913352 4.1918652) 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) = 0.1836098 estimated absolute RMS force accuracy = 1.8579932e-05 estimated relative force accuracy = 1.2903049e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.5949844 -13.595532 -33555.927 -22494.54 -29603.322 5.08407e-09 -5.3211032e-09 -3.0680331e-09 -13.595532 -33555.927 -22494.54 -29603.322 5.08407e-09 -5.3211032e-09 -3.0680331e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136568 ave 136568 max 136568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136568 Ave neighs/atom = 2845.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.477007 6.1913352 4.1918652) with tilt (0 0 0) triclinic box = (0 0 0) to (14.477007 6.1928892 4.1918652) with tilt (0 0 0) triclinic box = (0 0 0) to (14.477007 6.1928892 4.1929174) with tilt (0 0 0) triclinic box = (0 0 0) to (14.477007 6.1928892 4.1929174) with tilt (0 0 0) triclinic box = (0 0 0) to (14.477007 6.1928892 4.1929174) with tilt (0 0 0) triclinic box = (0 0 0) to (14.477007 6.1928892 4.1929174) 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) = 0.18360723 estimated absolute RMS force accuracy = 1.8595248e-05 estimated relative force accuracy = 1.2913685e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.5964312 -13.595428 -34852.126 -23614.006 -31007.429 -3.0357347e-09 -1.1077286e-09 -1.237903e-09 -13.595428 -34852.126 -23614.006 -31007.429 -3.0357347e-09 -1.1077286e-09 -1.237903e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136384 ave 136384 max 136384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136384 Ave neighs/atom = 2841.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.48064 6.1928892 4.1929174) with tilt (0 0 0) triclinic box = (0 0 0) to (14.48064 6.1944433 4.1929174) with tilt (0 0 0) triclinic box = (0 0 0) to (14.48064 6.1944433 4.1939696) with tilt (0 0 0) triclinic box = (0 0 0) to (14.48064 6.1944433 4.1939696) with tilt (0 0 0) triclinic box = (0 0 0) to (14.48064 6.1944433 4.1939696) with tilt (0 0 0) triclinic box = (0 0 0) to (14.48064 6.1944433 4.1939696) 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) = 0.18360467 estimated absolute RMS force accuracy = 1.8610736e-05 estimated relative force accuracy = 1.2924441e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.5978699 -13.595313 -36140.218 -24729.845 -32408.112 3.4440316e-09 -8.593984e-09 -4.0012645e-09 -13.595313 -36140.218 -24729.845 -32408.112 3.4440316e-09 -8.593984e-09 -4.0012645e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136352 ave 136352 max 136352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136352 Ave neighs/atom = 2840.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.484273 6.1944433 4.1939696) with tilt (0 0 0) triclinic box = (0 0 0) to (14.484273 6.1959973 4.1939696) with tilt (0 0 0) triclinic box = (0 0 0) to (14.484273 6.1959973 4.1950217) with tilt (0 0 0) triclinic box = (0 0 0) to (14.484273 6.1959973 4.1950217) with tilt (0 0 0) triclinic box = (0 0 0) to (14.484273 6.1959973 4.1950217) with tilt (0 0 0) triclinic box = (0 0 0) to (14.484273 6.1959973 4.1950217) 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) = 0.18360211 estimated absolute RMS force accuracy = 1.8626396e-05 estimated relative force accuracy = 1.2935316e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.5993086 -13.595197 -37424.472 -25840.239 -33803.751 7.9964366e-10 3.2083445e-09 1.1855603e-09 -13.595197 -37424.472 -25840.239 -33803.751 7.9964366e-10 3.2083445e-09 1.1855603e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136312 ave 136312 max 136312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136312 Ave neighs/atom = 2839.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.487906 6.1959973 4.1950217) with tilt (0 0 0) triclinic box = (0 0 0) to (14.487906 6.1975514 4.1950217) with tilt (0 0 0) triclinic box = (0 0 0) to (14.487906 6.1975514 4.1960739) with tilt (0 0 0) triclinic box = (0 0 0) to (14.487906 6.1975514 4.1960739) with tilt (0 0 0) triclinic box = (0 0 0) to (14.487906 6.1975514 4.1960739) with tilt (0 0 0) triclinic box = (0 0 0) to (14.487906 6.1975514 4.1960739) 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) = 0.18359955 estimated absolute RMS force accuracy = 1.8642231e-05 estimated relative force accuracy = 1.2946313e-06 KSpace vectors: actual max1d max3d = 27 3 171 kxmax kymax kzmax = 3 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6007482 -13.595073 -38707.573 -26947.93 -35193.953 -1.2052756e-08 -3.443923e-09 -1.9068339e-09 -13.595073 -38707.573 -26947.93 -35193.953 -1.2052756e-08 -3.443923e-09 -1.9068339e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136248 ave 136248 max 136248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136248 Ave neighs/atom = 2838.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.491538 6.1975514 4.1960739) with tilt (0 0 0) triclinic box = (0 0 0) to (14.491538 6.1991054 4.1960739) with tilt (0 0 0) triclinic box = (0 0 0) to (14.491538 6.1991054 4.1971261) with tilt (0 0 0) triclinic box = (0 0 0) to (14.491538 6.1991054 4.1971261) with tilt (0 0 0) triclinic box = (0 0 0) to (14.491538 6.1991054 4.1971261) with tilt (0 0 0) triclinic box = (0 0 0) to (14.491538 6.1991054 4.1971261) 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) = 0.18359699 estimated absolute RMS force accuracy = 1.8658241e-05 estimated relative force accuracy = 1.2957431e-06 KSpace vectors: actual max1d max3d = 27 3 171 kxmax kymax kzmax = 3 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6021686 -13.594949 -39985.799 -28053.085 -36582.525 -3.3522381e-09 -2.1172328e-09 -1.1818952e-09 -13.594949 -39985.799 -28053.085 -36582.525 -3.3522381e-09 -2.1172328e-09 -1.1818952e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136232 ave 136232 max 136232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136232 Ave neighs/atom = 2838.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.495171 6.1991054 4.1971261) with tilt (0 0 0) triclinic box = (0 0 0) to (14.495171 6.2006595 4.1971261) with tilt (0 0 0) triclinic box = (0 0 0) to (14.495171 6.2006595 4.1981783) with tilt (0 0 0) triclinic box = (0 0 0) to (14.495171 6.2006595 4.1981783) with tilt (0 0 0) triclinic box = (0 0 0) to (14.495171 6.2006595 4.1981783) with tilt (0 0 0) triclinic box = (0 0 0) to (14.495171 6.2006595 4.1981783) 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) = 0.18359443 estimated absolute RMS force accuracy = 1.8674428e-05 estimated relative force accuracy = 1.2968673e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.603593 -13.594817 -41258.599 -29154.381 -37967.152 1.0233049e-09 7.5713161e-09 2.1020317e-09 -13.594817 -41258.599 -29154.381 -37967.152 1.0233049e-09 7.5713161e-09 2.1020317e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136168 ave 136168 max 136168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136168 Ave neighs/atom = 2836.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.498804 6.2006595 4.1981783) with tilt (0 0 0) triclinic box = (0 0 0) to (14.498804 6.2022135 4.1981783) with tilt (0 0 0) triclinic box = (0 0 0) to (14.498804 6.2022135 4.1992304) with tilt (0 0 0) triclinic box = (0 0 0) to (14.498804 6.2022135 4.1992304) with tilt (0 0 0) triclinic box = (0 0 0) to (14.498804 6.2022135 4.1992304) with tilt (0 0 0) triclinic box = (0 0 0) to (14.498804 6.2022135 4.1992304) 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) = 0.18359187 estimated absolute RMS force accuracy = 1.8690794e-05 estimated relative force accuracy = 1.2980038e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6050137 -13.594682 -42528.93 -30252.113 -39345.843 -4.1209018e-10 -4.0543235e-09 -1.3154223e-09 -13.594682 -42528.93 -30252.113 -39345.843 -4.1209018e-10 -4.0543235e-09 -1.3154223e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136088 ave 136088 max 136088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136088 Ave neighs/atom = 2835.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.502437 6.2022135 4.1992304) with tilt (0 0 0) triclinic box = (0 0 0) to (14.502437 6.2037676 4.1992304) with tilt (0 0 0) triclinic box = (0 0 0) to (14.502437 6.2037676 4.2002826) with tilt (0 0 0) triclinic box = (0 0 0) to (14.502437 6.2037676 4.2002826) with tilt (0 0 0) triclinic box = (0 0 0) to (14.502437 6.2037676 4.2002826) with tilt (0 0 0) triclinic box = (0 0 0) to (14.502437 6.2037676 4.2002826) 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) = 0.18358931 estimated absolute RMS force accuracy = 1.870734e-05 estimated relative force accuracy = 1.2991529e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6064292 -13.594542 -43797.63 -31344.474 -40719.67 -2.4152746e-09 -4.7253998e-09 -8.8006412e-10 -13.594542 -43797.63 -31344.474 -40719.67 -2.4152746e-09 -4.7253998e-09 -8.8006412e-10 Loop time of 4.5e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136040 ave 136040 max 136040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136040 Ave neighs/atom = 2834.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.50607 6.2037676 4.2002826) with tilt (0 0 0) triclinic box = (0 0 0) to (14.50607 6.2053216 4.2002826) with tilt (0 0 0) triclinic box = (0 0 0) to (14.50607 6.2053216 4.2013348) with tilt (0 0 0) triclinic box = (0 0 0) to (14.50607 6.2053216 4.2013348) with tilt (0 0 0) triclinic box = (0 0 0) to (14.50607 6.2053216 4.2013348) with tilt (0 0 0) triclinic box = (0 0 0) to (14.50607 6.2053216 4.2013348) 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) = 0.18358675 estimated absolute RMS force accuracy = 1.8724068e-05 estimated relative force accuracy = 1.3003145e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6078413 -13.5944 -45059.289 -32434.915 -42092.118 7.3375273e-12 1.6961567e-09 1.0776791e-09 -13.5944 -45059.289 -32434.915 -42092.118 7.3375273e-12 1.6961567e-09 1.0776791e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136000 Ave neighs/atom = 2833.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.509703 6.2053216 4.2013348) with tilt (0 0 0) triclinic box = (0 0 0) to (14.509703 6.2068757 4.2013348) with tilt (0 0 0) triclinic box = (0 0 0) to (14.509703 6.2068757 4.202387) with tilt (0 0 0) triclinic box = (0 0 0) to (14.509703 6.2068757 4.202387) with tilt (0 0 0) triclinic box = (0 0 0) to (14.509703 6.2068757 4.202387) with tilt (0 0 0) triclinic box = (0 0 0) to (14.509703 6.2068757 4.202387) 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) = 0.1835842 estimated absolute RMS force accuracy = 1.8740978e-05 estimated relative force accuracy = 1.3014889e-06 KSpace vectors: actual max1d max3d = 27 3 171 kxmax kymax kzmax = 3 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6092353 -13.594246 -46316.75 -33521.851 -43457.307 2.2299641e-09 3.7932898e-09 1.1134295e-09 -13.594246 -46316.75 -33521.851 -43457.307 2.2299641e-09 3.7932898e-09 1.1134295e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135872 ave 135872 max 135872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135872 Ave neighs/atom = 2830.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.513336 6.2068757 4.202387) with tilt (0 0 0) triclinic box = (0 0 0) to (14.513336 6.2084297 4.202387) with tilt (0 0 0) triclinic box = (0 0 0) to (14.513336 6.2084297 4.2034391) with tilt (0 0 0) triclinic box = (0 0 0) to (14.513336 6.2084297 4.2034391) with tilt (0 0 0) triclinic box = (0 0 0) to (14.513336 6.2084297 4.2034391) with tilt (0 0 0) triclinic box = (0 0 0) to (14.513336 6.2084297 4.2034391) 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) = 0.18358164 estimated absolute RMS force accuracy = 1.8758072e-05 estimated relative force accuracy = 1.302676e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.61064 -13.594091 -47571.986 -34603.407 -44816.669 3.7335644e-10 -4.9165355e-09 -2.2016635e-09 -13.594091 -47571.986 -34603.407 -44816.669 3.7335644e-10 -4.9165355e-09 -2.2016635e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135776 ave 135776 max 135776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135776 Ave neighs/atom = 2828.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.516968 6.2084297 4.2034391) with tilt (0 0 0) triclinic box = (0 0 0) to (14.516968 6.2099838 4.2034391) with tilt (0 0 0) triclinic box = (0 0 0) to (14.516968 6.2099838 4.2044913) with tilt (0 0 0) triclinic box = (0 0 0) to (14.516968 6.2099838 4.2044913) with tilt (0 0 0) triclinic box = (0 0 0) to (14.516968 6.2099838 4.2044913) with tilt (0 0 0) triclinic box = (0 0 0) to (14.516968 6.2099838 4.2044913) 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) = 0.18357908 estimated absolute RMS force accuracy = 1.8775352e-05 estimated relative force accuracy = 1.303876e-06 KSpace vectors: actual max1d max3d = 27 3 171 kxmax kymax kzmax = 3 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6120388 -13.593937 -48823.733 -35684.236 -46174.255 -4.2327745e-09 4.9719717e-09 2.4252073e-09 -13.593937 -48823.733 -35684.236 -46174.255 -4.2327745e-09 4.9719717e-09 2.4252073e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135692 ave 135692 max 135692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135692 Ave neighs/atom = 2826.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.520601 6.2099838 4.2044913) with tilt (0 0 0) triclinic box = (0 0 0) to (14.520601 6.2115378 4.2044913) with tilt (0 0 0) triclinic box = (0 0 0) to (14.520601 6.2115378 4.2055435) with tilt (0 0 0) triclinic box = (0 0 0) to (14.520601 6.2115378 4.2055435) with tilt (0 0 0) triclinic box = (0 0 0) to (14.520601 6.2115378 4.2055435) with tilt (0 0 0) triclinic box = (0 0 0) to (14.520601 6.2115378 4.2055435) 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) = 0.18357653 estimated absolute RMS force accuracy = 1.8792819e-05 estimated relative force accuracy = 1.3050891e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6134299 -13.59377 -50069.455 -36760.82 -47525.486 -2.8823687e-09 3.9261725e-09 1.9153322e-09 -13.59377 -50069.455 -36760.82 -47525.486 -2.8823687e-09 3.9261725e-09 1.9153322e-09 Loop time of 5.71e-07 on 1 procs for 0 steps with 48 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135596 ave 135596 max 135596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135596 Ave neighs/atom = 2824.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.524234 6.2115378 4.2055435) with tilt (0 0 0) triclinic box = (0 0 0) to (14.524234 6.2130919 4.2055435) with tilt (0 0 0) triclinic box = (0 0 0) to (14.524234 6.2130919 4.2065957) with tilt (0 0 0) triclinic box = (0 0 0) to (14.524234 6.2130919 4.2065957) with tilt (0 0 0) triclinic box = (0 0 0) to (14.524234 6.2130919 4.2065957) with tilt (0 0 0) triclinic box = (0 0 0) to (14.524234 6.2130919 4.2065957) 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) = 0.18357397 estimated absolute RMS force accuracy = 1.8810475e-05 estimated relative force accuracy = 1.3063152e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6148187 -13.5936 -51311.315 -37832.766 -48872.766 -3.1385892e-09 -8.3732105e-09 -1.9422456e-09 -13.5936 -51311.315 -37832.766 -48872.766 -3.1385892e-09 -8.3732105e-09 -1.9422456e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135532 ave 135532 max 135532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135532 Ave neighs/atom = 2823.5833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.527867 6.2130919 4.2065957) with tilt (0 0 0) triclinic box = (0 0 0) to (14.527867 6.2146459 4.2065957) with tilt (0 0 0) triclinic box = (0 0 0) to (14.527867 6.2146459 4.2076478) with tilt (0 0 0) triclinic box = (0 0 0) to (14.527867 6.2146459 4.2076478) with tilt (0 0 0) triclinic box = (0 0 0) to (14.527867 6.2146459 4.2076478) with tilt (0 0 0) triclinic box = (0 0 0) to (14.527867 6.2146459 4.2076478) 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) = 0.18357142 estimated absolute RMS force accuracy = 1.8828321e-05 estimated relative force accuracy = 1.3075545e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6162062 -13.59343 -52550.224 -38903.091 -50216.077 -9.0875778e-10 1.6576707e-08 6.3099879e-09 -13.59343 -52550.224 -38903.091 -50216.077 -9.0875778e-10 1.6576707e-08 6.3099879e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135468 ave 135468 max 135468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135468 Ave neighs/atom = 2822.25 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.5315 6.2146459 4.2076478) with tilt (0 0 0) triclinic box = (0 0 0) to (14.5315 6.2162 4.2076478) with tilt (0 0 0) triclinic box = (0 0 0) to (14.5315 6.2162 4.2087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.5315 6.2162 4.2087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.5315 6.2162 4.2087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.5315 6.2162 4.2087) 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) = 0.18356886 estimated absolute RMS force accuracy = 1.8846359e-05 estimated relative force accuracy = 1.3088072e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6175808 -13.593255 -53786.224 -39969.021 -51555.074 -1.6468897e-09 -3.9970342e-09 -7.9854869e-10 -13.593255 -53786.224 -39969.021 -51555.074 -1.6468897e-09 -3.9970342e-09 -7.9854869e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135340 ave 135340 max 135340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135340 Ave neighs/atom = 2819.5833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.535133 6.2162 4.2087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.535133 6.217754 4.2087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.535133 6.217754 4.2097522) with tilt (0 0 0) triclinic box = (0 0 0) to (14.535133 6.217754 4.2097522) with tilt (0 0 0) triclinic box = (0 0 0) to (14.535133 6.217754 4.2097522) with tilt (0 0 0) triclinic box = (0 0 0) to (14.535133 6.217754 4.2097522) 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) = 0.18356631 estimated absolute RMS force accuracy = 1.886459e-05 estimated relative force accuracy = 1.3100732e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.618954 -13.593069 -55015.592 -41029.247 -52888.482 -2.0139546e-09 3.1126042e-09 7.5382308e-10 -13.593069 -55015.592 -41029.247 -52888.482 -2.0139546e-09 3.1126042e-09 7.5382308e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135260 ave 135260 max 135260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135260 Ave neighs/atom = 2817.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.538766 6.217754 4.2097522) with tilt (0 0 0) triclinic box = (0 0 0) to (14.538766 6.2193081 4.2097522) with tilt (0 0 0) triclinic box = (0 0 0) to (14.538766 6.2193081 4.2108044) with tilt (0 0 0) triclinic box = (0 0 0) to (14.538766 6.2193081 4.2108044) with tilt (0 0 0) triclinic box = (0 0 0) to (14.538766 6.2193081 4.2108044) with tilt (0 0 0) triclinic box = (0 0 0) to (14.538766 6.2193081 4.2108044) 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) = 0.18356376 estimated absolute RMS force accuracy = 1.8883015e-05 estimated relative force accuracy = 1.3113528e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6203285 -13.592884 -56241.183 -42088.652 -54217.899 3.2568467e-09 -2.0141223e-09 -5.3345263e-10 -13.592884 -56241.183 -42088.652 -54217.899 3.2568467e-09 -2.0141223e-09 -5.3345263e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 48 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 | | 4.2e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135148 ave 135148 max 135148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135148 Ave neighs/atom = 2815.5833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.542399 6.2193081 4.2108044) with tilt (0 0 0) triclinic box = (0 0 0) to (14.542399 6.2208622 4.2108044) with tilt (0 0 0) triclinic box = (0 0 0) to (14.542399 6.2208622 4.2118565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.542399 6.2208622 4.2118565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.542399 6.2208622 4.2118565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.542399 6.2208622 4.2118565) 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) = 0.18356121 estimated absolute RMS force accuracy = 1.8901636e-05 estimated relative force accuracy = 1.312646e-06 KSpace vectors: actual max1d max3d = 27 3 171 kxmax kymax kzmax = 3 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6216936 -13.592692 -57464.56 -43144.255 -55542.031 -3.9183801e-09 1.5282935e-09 7.3502968e-10 -13.592692 -57464.56 -43144.255 -55542.031 -3.9183801e-09 1.5282935e-09 7.3502968e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134988 ave 134988 max 134988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134988 Ave neighs/atom = 2812.25 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.546031 6.2208622 4.2118565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.546031 6.2224162 4.2118565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.546031 6.2224162 4.2129087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.546031 6.2224162 4.2129087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.546031 6.2224162 4.2129087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.546031 6.2224162 4.2129087) 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) = 0.18355865 estimated absolute RMS force accuracy = 1.8920455e-05 estimated relative force accuracy = 1.3139529e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6230524 -13.592498 -58684.333 -44197.192 -56865.408 -2.3814224e-09 4.7022592e-09 2.5853433e-09 -13.592498 -58684.333 -44197.192 -56865.408 -2.3814224e-09 4.7022592e-09 2.5853433e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134932 ave 134932 max 134932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134932 Ave neighs/atom = 2811.0833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.549664 6.2224162 4.2129087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.549664 6.2239702 4.2129087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.549664 6.2239702 4.2139609) with tilt (0 0 0) triclinic box = (0 0 0) to (14.549664 6.2239702 4.2139609) with tilt (0 0 0) triclinic box = (0 0 0) to (14.549664 6.2239702 4.2139609) with tilt (0 0 0) triclinic box = (0 0 0) to (14.549664 6.2239702 4.2139609) 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) = 0.1835561 estimated absolute RMS force accuracy = 1.8939473e-05 estimated relative force accuracy = 1.3152736e-06 KSpace vectors: actual max1d max3d = 27 3 171 kxmax kymax kzmax = 3 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.624412 -13.592296 -59897.613 -45246.572 -58181.801 4.1958207e-09 -9.4705263e-09 -4.6220621e-09 -13.592296 -59897.613 -45246.572 -58181.801 4.1958207e-09 -9.4705263e-09 -4.6220621e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134900 ave 134900 max 134900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134900 Ave neighs/atom = 2810.4167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.553297 6.2239702 4.2139609) with tilt (0 0 0) triclinic box = (0 0 0) to (14.553297 6.2255243 4.2139609) with tilt (0 0 0) triclinic box = (0 0 0) to (14.553297 6.2255243 4.2150131) with tilt (0 0 0) triclinic box = (0 0 0) to (14.553297 6.2255243 4.2150131) with tilt (0 0 0) triclinic box = (0 0 0) to (14.553297 6.2255243 4.2150131) with tilt (0 0 0) triclinic box = (0 0 0) to (14.553297 6.2255243 4.2150131) 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) = 0.18355355 estimated absolute RMS force accuracy = 1.701981e-05 estimated relative force accuracy = 1.1819604e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6257684 -13.592089 -61108.877 -46291.735 -59492.444 -1.7639762e-09 2.0458225e-09 1.0000748e-09 -13.592089 -61108.877 -46291.735 -59492.444 -1.7639762e-09 2.0458225e-09 1.0000748e-09 Loop time of 7.62e-07 on 1 procs for 0 steps with 48 atoms 131.2% 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 | | 7.62e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134884 ave 134884 max 134884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134884 Ave neighs/atom = 2810.0833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.55693 6.2255243 4.2150131) with tilt (0 0 0) triclinic box = (0 0 0) to (14.55693 6.2270783 4.2150131) with tilt (0 0 0) triclinic box = (0 0 0) to (14.55693 6.2270783 4.2160652) with tilt (0 0 0) triclinic box = (0 0 0) to (14.55693 6.2270783 4.2160652) with tilt (0 0 0) triclinic box = (0 0 0) to (14.55693 6.2270783 4.2160652) with tilt (0 0 0) triclinic box = (0 0 0) to (14.55693 6.2270783 4.2160652) 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) = 0.183551 estimated absolute RMS force accuracy = 1.7018359e-05 estimated relative force accuracy = 1.1818596e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6271147 -13.591884 -62317.789 -47333.089 -60801.944 -1.4579539e-09 -3.3233296e-10 -8.205848e-10 -13.591884 -62317.789 -47333.089 -60801.944 -1.4579539e-09 -3.3233296e-10 -8.205848e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134740 ave 134740 max 134740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134740 Ave neighs/atom = 2807.0833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.560563 6.2270783 4.2160652) with tilt (0 0 0) triclinic box = (0 0 0) to (14.560563 6.2286324 4.2160652) with tilt (0 0 0) triclinic box = (0 0 0) to (14.560563 6.2286324 4.2171174) with tilt (0 0 0) triclinic box = (0 0 0) to (14.560563 6.2286324 4.2171174) with tilt (0 0 0) triclinic box = (0 0 0) to (14.560563 6.2286324 4.2171174) with tilt (0 0 0) triclinic box = (0 0 0) to (14.560563 6.2286324 4.2171174) 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) = 0.18354845 estimated absolute RMS force accuracy = 1.7016916e-05 estimated relative force accuracy = 1.1817594e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.628467 -13.59167 -63520.529 -48374.254 -62106.173 -6.7439729e-10 -5.5716971e-09 -2.6580492e-09 -13.59167 -63520.529 -48374.254 -62106.173 -6.7439729e-10 -5.5716971e-09 -2.6580492e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134732 ave 134732 max 134732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134732 Ave neighs/atom = 2806.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.564196 6.2286324 4.2171174) with tilt (0 0 0) triclinic box = (0 0 0) to (14.564196 6.2301865 4.2171174) with tilt (0 0 0) triclinic box = (0 0 0) to (14.564196 6.2301865 4.2181696) with tilt (0 0 0) triclinic box = (0 0 0) to (14.564196 6.2301865 4.2181696) with tilt (0 0 0) triclinic box = (0 0 0) to (14.564196 6.2301865 4.2181696) with tilt (0 0 0) triclinic box = (0 0 0) to (14.564196 6.2301865 4.2181696) 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) = 0.18354591 estimated absolute RMS force accuracy = 1.7015479e-05 estimated relative force accuracy = 1.1816596e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6298066 -13.59145 -64719.281 -49408.188 -63405.532 5.4873979e-09 8.2701851e-09 3.7040148e-09 -13.59145 -64719.281 -49408.188 -63405.532 5.4873979e-09 8.2701851e-09 3.7040148e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134732 ave 134732 max 134732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134732 Ave neighs/atom = 2806.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.567829 6.2301865 4.2181696) with tilt (0 0 0) triclinic box = (0 0 0) to (14.567829 6.2317405 4.2181696) with tilt (0 0 0) triclinic box = (0 0 0) to (14.567829 6.2317405 4.2192217) with tilt (0 0 0) triclinic box = (0 0 0) to (14.567829 6.2317405 4.2192217) with tilt (0 0 0) triclinic box = (0 0 0) to (14.567829 6.2317405 4.2192217) with tilt (0 0 0) triclinic box = (0 0 0) to (14.567829 6.2317405 4.2192217) 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) = 0.18354336 estimated absolute RMS force accuracy = 1.7014048e-05 estimated relative force accuracy = 1.1815603e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6311456 -13.591228 -65915.745 -50440.184 -64701.748 1.2644322e-09 2.2274199e-09 1.2446504e-09 -13.591228 -65915.745 -50440.184 -64701.748 1.2644322e-09 2.2274199e-09 1.2446504e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134732 ave 134732 max 134732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134732 Ave neighs/atom = 2806.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.571462 6.2317405 4.2192217) with tilt (0 0 0) triclinic box = (0 0 0) to (14.571462 6.2332946 4.2192217) with tilt (0 0 0) triclinic box = (0 0 0) to (14.571462 6.2332946 4.2202739) with tilt (0 0 0) triclinic box = (0 0 0) to (14.571462 6.2332946 4.2202739) with tilt (0 0 0) triclinic box = (0 0 0) to (14.571462 6.2332946 4.2202739) with tilt (0 0 0) triclinic box = (0 0 0) to (14.571462 6.2332946 4.2202739) 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) = 0.18354081 estimated absolute RMS force accuracy = 1.7012625e-05 estimated relative force accuracy = 1.1814614e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.632476 -13.591005 -67109.536 -51469.91 -65993.292 -4.7505005e-09 2.7658264e-09 4.2878111e-10 -13.591005 -67109.536 -51469.91 -65993.292 -4.7505005e-09 2.7658264e-09 4.2878111e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134316 ave 134316 max 134316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134316 Ave neighs/atom = 2798.25 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.575094 6.2332946 4.2202739) with tilt (0 0 0) triclinic box = (0 0 0) to (14.575094 6.2348486 4.2202739) with tilt (0 0 0) triclinic box = (0 0 0) to (14.575094 6.2348486 4.2213261) with tilt (0 0 0) triclinic box = (0 0 0) to (14.575094 6.2348486 4.2213261) with tilt (0 0 0) triclinic box = (0 0 0) to (14.575094 6.2348486 4.2213261) with tilt (0 0 0) triclinic box = (0 0 0) to (14.575094 6.2348486 4.2213261) 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) = 0.18353826 estimated absolute RMS force accuracy = 1.7011208e-05 estimated relative force accuracy = 1.181363e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6338061 -13.590767 -68294.771 -52495.039 -67278.663 1.3888054e-09 -6.1848925e-09 -3.3814414e-09 -13.590767 -68294.771 -52495.039 -67278.663 1.3888054e-09 -6.1848925e-09 -3.3814414e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134268 ave 134268 max 134268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134268 Ave neighs/atom = 2797.25 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.578727 6.2348486 4.2213261) with tilt (0 0 0) triclinic box = (0 0 0) to (14.578727 6.2364026 4.2213261) with tilt (0 0 0) triclinic box = (0 0 0) to (14.578727 6.2364026 4.2223783) with tilt (0 0 0) triclinic box = (0 0 0) to (14.578727 6.2364026 4.2223783) with tilt (0 0 0) triclinic box = (0 0 0) to (14.578727 6.2364026 4.2223783) with tilt (0 0 0) triclinic box = (0 0 0) to (14.578727 6.2364026 4.2223783) 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) = 0.18353572 estimated absolute RMS force accuracy = 1.7009798e-05 estimated relative force accuracy = 1.1812651e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6351282 -13.590531 -69478.979 -53515.877 -68564.134 -2.4384097e-09 -1.9110193e-08 -8.2939849e-09 -13.590531 -69478.979 -53515.877 -68564.134 -2.4384097e-09 -1.9110193e-08 -8.2939849e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134156 ave 134156 max 134156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134156 Ave neighs/atom = 2794.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.58236 6.2364026 4.2223783) with tilt (0 0 0) triclinic box = (0 0 0) to (14.58236 6.2379567 4.2223783) with tilt (0 0 0) triclinic box = (0 0 0) to (14.58236 6.2379567 4.2234305) with tilt (0 0 0) triclinic box = (0 0 0) to (14.58236 6.2379567 4.2234305) with tilt (0 0 0) triclinic box = (0 0 0) to (14.58236 6.2379567 4.2234305) with tilt (0 0 0) triclinic box = (0 0 0) to (14.58236 6.2379567 4.2234305) 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) = 0.18353317 estimated absolute RMS force accuracy = 1.7008396e-05 estimated relative force accuracy = 1.1811677e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6364444 -13.590293 -70659.807 -54535.439 -69840.111 2.2499799e-09 -1.0761654e-09 -3.9411777e-10 -13.590293 -70659.807 -54535.439 -69840.111 2.2499799e-09 -1.0761654e-09 -3.9411777e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133964 ave 133964 max 133964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133964 Ave neighs/atom = 2790.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.585993 6.2379567 4.2234305) with tilt (0 0 0) triclinic box = (0 0 0) to (14.585993 6.2395107 4.2234305) with tilt (0 0 0) triclinic box = (0 0 0) to (14.585993 6.2395107 4.2244826) with tilt (0 0 0) triclinic box = (0 0 0) to (14.585993 6.2395107 4.2244826) with tilt (0 0 0) triclinic box = (0 0 0) to (14.585993 6.2395107 4.2244826) with tilt (0 0 0) triclinic box = (0 0 0) to (14.585993 6.2395107 4.2244826) 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) = 0.18353063 estimated absolute RMS force accuracy = 1.7007e-05 estimated relative force accuracy = 1.1810708e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6377618 -13.590052 -71838.179 -55551.998 -71114.941 -5.1132319e-09 -5.875143e-09 -1.8366801e-09 -13.590052 -71838.179 -55551.998 -71114.941 -5.1132319e-09 -5.875143e-09 -1.8366801e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133788 ave 133788 max 133788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133788 Ave neighs/atom = 2787.25 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.589626 6.2395107 4.2244826) with tilt (0 0 0) triclinic box = (0 0 0) to (14.589626 6.2410648 4.2244826) with tilt (0 0 0) triclinic box = (0 0 0) to (14.589626 6.2410648 4.2255348) with tilt (0 0 0) triclinic box = (0 0 0) to (14.589626 6.2410648 4.2255348) with tilt (0 0 0) triclinic box = (0 0 0) to (14.589626 6.2410648 4.2255348) with tilt (0 0 0) triclinic box = (0 0 0) to (14.589626 6.2410648 4.2255348) 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) = 0.18352808 estimated absolute RMS force accuracy = 1.7005612e-05 estimated relative force accuracy = 1.1809744e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6390761 -13.589797 -73008.449 -56562.708 -72384.656 -9.9879798e-10 -4.9914302e-09 -2.606366e-09 -13.589797 -73008.449 -56562.708 -72384.656 -9.9879798e-10 -4.9914302e-09 -2.606366e-09 Loop time of 4.6e-07 on 1 procs for 0 steps with 48 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133772 ave 133772 max 133772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133772 Ave neighs/atom = 2786.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.593259 6.2410648 4.2255348) with tilt (0 0 0) triclinic box = (0 0 0) to (14.593259 6.2426189 4.2255348) with tilt (0 0 0) triclinic box = (0 0 0) to (14.593259 6.2426189 4.226587) with tilt (0 0 0) triclinic box = (0 0 0) to (14.593259 6.2426189 4.226587) with tilt (0 0 0) triclinic box = (0 0 0) to (14.593259 6.2426189 4.226587) with tilt (0 0 0) triclinic box = (0 0 0) to (14.593259 6.2426189 4.226587) 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) = 0.18352554 estimated absolute RMS force accuracy = 1.700423e-05 estimated relative force accuracy = 1.1808784e-06 KSpace vectors: actual max1d max3d = 27 3 171 kxmax kymax kzmax = 3 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6403805 -13.58954 -74176.693 -57571.176 -73649.667 -1.3310347e-09 -5.3201724e-09 -2.5440847e-09 -13.58954 -74176.693 -57571.176 -73649.667 -1.3310347e-09 -5.3201724e-09 -2.5440847e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133772 ave 133772 max 133772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133772 Ave neighs/atom = 2786.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.596892 6.2426189 4.226587) with tilt (0 0 0) triclinic box = (0 0 0) to (14.596892 6.2441729 4.226587) with tilt (0 0 0) triclinic box = (0 0 0) to (14.596892 6.2441729 4.2276391) with tilt (0 0 0) triclinic box = (0 0 0) to (14.596892 6.2441729 4.2276391) with tilt (0 0 0) triclinic box = (0 0 0) to (14.596892 6.2441729 4.2276391) with tilt (0 0 0) triclinic box = (0 0 0) to (14.596892 6.2441729 4.2276391) 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) = 0.183523 estimated absolute RMS force accuracy = 1.7002856e-05 estimated relative force accuracy = 1.180783e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6416809 -13.589287 -75343.752 -58577.417 -74913.018 -4.7998547e-09 -4.7763547e-09 -3.2663433e-09 -13.589287 -75343.752 -58577.417 -74913.018 -4.7998547e-09 -4.7763547e-09 -3.2663433e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 48 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 | | 4.61e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133660 ave 133660 max 133660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133660 Ave neighs/atom = 2784.5833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.600525 6.2441729 4.2276391) with tilt (0 0 0) triclinic box = (0 0 0) to (14.600525 6.2457269 4.2276391) with tilt (0 0 0) triclinic box = (0 0 0) to (14.600525 6.2457269 4.2286913) with tilt (0 0 0) triclinic box = (0 0 0) to (14.600525 6.2457269 4.2286913) with tilt (0 0 0) triclinic box = (0 0 0) to (14.600525 6.2457269 4.2286913) with tilt (0 0 0) triclinic box = (0 0 0) to (14.600525 6.2457269 4.2286913) 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) = 0.18352045 estimated absolute RMS force accuracy = 1.700149e-05 estimated relative force accuracy = 1.1806881e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6429849 -13.589027 -76503.853 -59579.452 -76171.04 5.5104089e-10 -6.6280471e-09 -1.2423963e-09 -13.589027 -76503.853 -59579.452 -76171.04 5.5104089e-10 -6.6280471e-09 -1.2423963e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133540 ave 133540 max 133540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133540 Ave neighs/atom = 2782.0833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (14.604157 6.2457269 4.2286913) with tilt (0 0 0) triclinic box = (0 0 0) to (14.604157 6.247281 4.2286913) with tilt (0 0 0) triclinic box = (0 0 0) to (14.604157 6.247281 4.2297435) with tilt (0 0 0) triclinic box = (0 0 0) to (14.604157 6.247281 4.2297435) with tilt (0 0 0) triclinic box = (0 0 0) to (14.604157 6.247281 4.2297435) with tilt (0 0 0) triclinic box = (0 0 0) to (14.604157 6.247281 4.2297435) 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) = 0.18351791 estimated absolute RMS force accuracy = 1.7000131e-05 estimated relative force accuracy = 1.1805937e-06 KSpace vectors: actual max1d max3d = 30 4 364 kxmax kymax kzmax = 4 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6442779 -13.588755 -77660.102 -60578.634 -77424.273 -7.5103881e-10 8.5161965e-10 3.2787701e-10 -13.588755 -77660.102 -60578.634 -77424.273 -7.5103881e-10 8.5161965e-10 3.2787701e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133540 ave 133540 max 133540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133540 Ave neighs/atom = 2782.0833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 23420.76097567665056 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (0 0 0) to (14.458842 6.247281 4.2297435) with tilt (0 0 0) triclinic box = (0 0 0) to (14.458842 6.185119 4.2297435) with tilt (0 0 0) triclinic box = (0 0 0) to (14.458842 6.185119 4.1876565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.458842 6.185119 4.1876565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.458842 6.185119 4.1876565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.458842 6.185119 4.1876565) with tilt (0 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18362005 estimated absolute RMS force accuracy = 1.8520356e-05 estimated relative force accuracy = 1.2861676e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 25.89 | 25.89 | 25.89 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -13.595915 -28337.972 -17986.155 -23938.156 -2.4937559e-09 2.9944056e-09 9.5561065e-10 -13.595915 -28337.972 -17986.155 -23938.156 -2.4937559e-09 2.9944056e-09 9.5561065e-10 66 0 -13.596718 -1066.1948 44.068302 455.80971 1.3172074e-09 -1.6635855e-08 -4.6607833e-09 -13.596718 -1066.1948 44.068302 455.80971 1.3172074e-09 -1.6635855e-08 -4.6607833e-09 Loop time of 0.355994 on 1 procs for 66 steps with 48 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5959153750444 -13.5967183894894 -13.5967183894894 Force two-norm initial, final = 9.6363551 0.2692914 Force max component initial, final = 6.6238585 0.24753527 Final line search alpha, max atom move = 6.3122319e-06 1.5625e-06 Iterations, force evaluations = 66 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33228 | 0.33228 | 0.33228 | 0.0 | 93.34 Bond | 3.1042e-05 | 3.1042e-05 | 3.1042e-05 | 0.0 | 0.01 Kspace | 0.0012785 | 0.0012785 | 0.0012785 | 0.0 | 0.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092605 | 0.0092605 | 0.0092605 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3896e-05 | 2.3896e-05 | 2.3896e-05 | 0.0 | 0.01 Other | | 0.01312 | | | 3.69 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136696 ave 136696 max 136696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136696 Ave neighs/atom = 2847.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366457 estimated absolute RMS force accuracy = 1.8186188e-05 estimated relative force accuracy = 1.2629609e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 66 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) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 66 1.5601988 -13.596718 -1066.1687 44.069223 455.84536 1.5981061e-09 -7.0415778e-09 -2.2316323e-09 -13.596718 -1066.1687 44.069223 455.84536 1.5981061e-09 -7.0415778e-09 -2.2316323e-09 145 0.0017394242 -13.598556 -269.47125 41.617521 982.09408 -0.0001919581 -4.8355593e-09 -2.724157e-09 -13.598556 -269.47125 41.617521 982.09408 -0.0001919581 -4.8355593e-09 -2.724157e-09 Loop time of 0.365783 on 1 procs for 79 steps with 48 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.5967183764232 -13.5985554770723 -13.5985556478751 Force two-norm initial, final = 5.7313865 0.009397528 Force max component initial, final = 1.5601988 0.0017394242 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 79 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35322 | 0.35322 | 0.35322 | 0.0 | 96.56 Bond | 4.2015e-05 | 4.2015e-05 | 4.2015e-05 | 0.0 | 0.01 Kspace | 0.0014307 | 0.0014307 | 0.0014307 | 0.0 | 0.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010094 | 0.010094 | 0.010094 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009991 | | | 0.27 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139000 ave 139000 max 139000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139000 Ave neighs/atom = 2895.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (14.3679325277813, 0.0, 0.0) Angstrom Relaxed b = (2.07681965895623e-15, 6.16604775869263, 0.0) Angstrom Relaxed c = (1.97295108326975e-14, 1.42966470241608e-15, 4.17225156654651) Angstrom Energy per atom = -13.5985556478751 eV/atom ====================================== 14.3679325277813 6.16604775869263 4.17225156654651 2.07681965895623e-15 1.97295108326975e-14 1.42966470241608e-15 -13.5985556478751 System init for write_data ... Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366457 estimated absolute RMS force accuracy = 1.8186188e-05 estimated relative force accuracy = 1.2629609e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule WARNING: Not all mixed pair coeffs generated from mixing. Use write_data with 'pair ij' option to store all pair coeffs. (src/write_data.cpp:326) Total wall time: 0:00:01 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