model name: Sim_LAMMPS_CoreShell_MitchellFincham_1993_CaF__SM_676649151762_000 AFLOW prototype label: AB2_tP3_123_a_e 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_CaF__SM_676649151762_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 (3.7485 3.7485 3.0196) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 6 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 3 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 = 0.007 seconds Changing box ... triclinic box = (0 0 0) to (3.7485 3.7485 3.0196) with tilt (0 0 0) Setting atom values ... 1 settings made for charge Setting atom values ... 2 settings made for charge Setting atom values ... 1 settings made for charge Setting atom values ... 2 settings made for charge =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (0 0 0) to (3.7297575 3.7485 3.0196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7297575 3.7297575 3.0196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7297575 3.7297575 3.004502) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7297575 3.7297575 3.004502) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7297575 3.7297575 3.004502) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7297575 3.7297575 3.004502) 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_676649151762_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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18855075 estimated absolute RMS force accuracy = 2.3839725e-05 estimated relative force accuracy = 1.6555773e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 22 ghost atom cutoff = 22 binsize = 11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair born/coul/long/cs, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.4257935e-14 -4.5105463 -78272.895 -78272.895 -34500.048 5.8322275e-10 5.1862672e-09 5.3503515e-09 -4.5105463 -78272.895 -78272.895 -34500.048 5.8322275e-10 5.1862672e-09 5.3503515e-09 Loop time of 2.555e-06 on 1 procs for 0 steps with 6 atoms 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.555e-06 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19087 ave 19087 max 19087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19087 Ave neighs/atom = 3181.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7306946 3.7297575 3.004502) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7306946 3.7306946 3.004502) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7306946 3.7306946 3.0052569) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7306946 3.7306946 3.0052569) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7306946 3.7306946 3.0052569) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7306946 3.7306946 3.0052569) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18854825 estimated absolute RMS force accuracy = 2.3834021e-05 estimated relative force accuracy = 1.6551811e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.7141844e-13 -4.5103387 -78730.518 -78730.518 -35078.021 -6.8893719e-10 1.8680406e-09 2.1162272e-09 -4.5103387 -78730.518 -78730.518 -35078.021 -6.8893719e-10 1.8680406e-09 2.1162272e-09 Loop time of 7.81e-07 on 1 procs for 0 steps with 6 atoms 256.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19087 ave 19087 max 19087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19087 Ave neighs/atom = 3181.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7316318 3.7306946 3.0052569) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7316318 3.7316318 3.0052569) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7316318 3.7316318 3.0060118) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7316318 3.7316318 3.0060118) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7316318 3.7316318 3.0060118) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7316318 3.7316318 3.0060118) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18854575 estimated absolute RMS force accuracy = 2.3828321e-05 estimated relative force accuracy = 1.6547853e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0872193e-13 -4.510129 -79186.726 -79186.726 -35652.515 -2.0188979e-10 2.3539943e-10 4.5006909e-10 -4.510129 -79186.726 -79186.726 -35652.515 -2.0188979e-10 2.3539943e-10 4.5006909e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 6 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19087 ave 19087 max 19087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19087 Ave neighs/atom = 3181.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7325689 3.7316318 3.0060118) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7325689 3.7325689 3.0060118) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7325689 3.7325689 3.0067667) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7325689 3.7325689 3.0067667) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7325689 3.7325689 3.0067667) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7325689 3.7325689 3.0067667) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18854326 estimated absolute RMS force accuracy = 2.3822626e-05 estimated relative force accuracy = 1.6543898e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 7.327472e-14 -4.5099055 -79637.969 -79637.969 -36220.833 -5.3778336e-10 5.4755917e-09 5.3465454e-09 -4.5099055 -79637.969 -79637.969 -36220.833 -5.3778336e-10 5.4755917e-09 5.3465454e-09 Loop time of 5.61e-07 on 1 procs for 0 steps with 6 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19087 ave 19087 max 19087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19087 Ave neighs/atom = 3181.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.733506 3.7325689 3.0067667) with tilt (0 0 0) triclinic box = (0 0 0) to (3.733506 3.733506 3.0067667) with tilt (0 0 0) triclinic box = (0 0 0) to (3.733506 3.733506 3.0075216) with tilt (0 0 0) triclinic box = (0 0 0) to (3.733506 3.733506 3.0075216) with tilt (0 0 0) triclinic box = (0 0 0) to (3.733506 3.733506 3.0075216) with tilt (0 0 0) triclinic box = (0 0 0) to (3.733506 3.733506 3.0075216) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18854076 estimated absolute RMS force accuracy = 2.3816934e-05 estimated relative force accuracy = 1.6539946e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 7.283063e-14 -4.5096887 -80087.847 -80087.847 -36792.149 8.7700724e-10 7.0522476e-09 7.6979639e-09 -4.5096887 -80087.847 -80087.847 -36792.149 8.7700724e-10 7.0522476e-09 7.6979639e-09 Loop time of 5.81e-07 on 1 procs for 0 steps with 6 atoms 344.2% 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 | | 5.81e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19023 ave 19023 max 19023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19023 Ave neighs/atom = 3170.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7344431 3.733506 3.0075216) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7344431 3.7344431 3.0075216) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7344431 3.7344431 3.0082765) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7344431 3.7344431 3.0082765) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7344431 3.7344431 3.0082765) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7344431 3.7344431 3.0082765) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18853826 estimated absolute RMS force accuracy = 2.3811248e-05 estimated relative force accuracy = 1.6535996e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.4146912e-14 -4.5094749 -80538.634 -80538.634 -37360.162 -6.364622e-10 -3.8478322e-09 -4.850075e-09 -4.5094749 -80538.634 -80538.634 -37360.162 -6.364622e-10 -3.8478322e-09 -4.850075e-09 Loop time of 5.82e-07 on 1 procs for 0 steps with 6 atoms 343.6% 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 | | 5.82e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19023 ave 19023 max 19023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19023 Ave neighs/atom = 3170.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7353802 3.7344431 3.0082765) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7353802 3.7353802 3.0082765) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7353802 3.7353802 3.0090314) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7353802 3.7353802 3.0090314) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7353802 3.7353802 3.0090314) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7353802 3.7353802 3.0090314) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18853577 estimated absolute RMS force accuracy = 2.3805565e-05 estimated relative force accuracy = 1.653205e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.1901591e-13 -4.5092612 -80987.606 -80987.606 -37927.828 4.7732347e-11 2.1199558e-09 1.9208842e-09 -4.5092612 -80987.606 -80987.606 -37927.828 4.7732347e-11 2.1199558e-09 1.9208842e-09 Loop time of 5.51e-07 on 1 procs for 0 steps with 6 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19023 ave 19023 max 19023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19023 Ave neighs/atom = 3170.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7363174 3.7353802 3.0090314) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7363174 3.7363174 3.0090314) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7363174 3.7363174 3.0097863) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7363174 3.7363174 3.0097863) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7363174 3.7363174 3.0097863) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7363174 3.7363174 3.0097863) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18853327 estimated absolute RMS force accuracy = 2.3799887e-05 estimated relative force accuracy = 1.6528107e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 7.283063e-14 -4.509034 -81432.481 -81432.481 -38489.425 -8.4389968e-11 -5.5150661e-10 -6.2599539e-10 -4.509034 -81432.481 -81432.481 -38489.425 -8.4389968e-11 -5.5150661e-10 -6.2599539e-10 Loop time of 5.82e-07 on 1 procs for 0 steps with 6 atoms 343.6% 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 | | 5.82e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19023 ave 19023 max 19023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19023 Ave neighs/atom = 3170.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7372545 3.7363174 3.0097863) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7372545 3.7372545 3.0097863) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7372545 3.7372545 3.0105412) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7372545 3.7372545 3.0105412) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7372545 3.7372545 3.0105412) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7372545 3.7372545 3.0105412) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18853078 estimated absolute RMS force accuracy = 2.3794213e-05 estimated relative force accuracy = 1.6524167e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6697754e-13 -4.5088157 -81877.67 -81877.67 -39052.053 -2.0030487e-10 -2.0135461e-09 -1.0091486e-09 -4.5088157 -81877.67 -81877.67 -39052.053 -2.0030487e-10 -2.0135461e-09 -1.0091486e-09 Loop time of 6.11e-07 on 1 procs for 0 steps with 6 atoms 163.7% 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 | | 6.11e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18959 ave 18959 max 18959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18959 Ave neighs/atom = 3159.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7381916 3.7372545 3.0105412) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7381916 3.7381916 3.0105412) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7381916 3.7381916 3.0112961) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7381916 3.7381916 3.0112961) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7381916 3.7381916 3.0112961) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7381916 3.7381916 3.0112961) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18852829 estimated absolute RMS force accuracy = 2.3788544e-05 estimated relative force accuracy = 1.652023e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.7699626e-14 -4.508593 -82320.518 -82320.518 -39612.277 4.3253609e-10 -5.2092385e-10 5.0016182e-10 -4.508593 -82320.518 -82320.518 -39612.277 4.3253609e-10 -5.2092385e-10 5.0016182e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 6 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18863 ave 18863 max 18863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18863 Ave neighs/atom = 3143.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7391288 3.7381916 3.0112961) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7391288 3.7391288 3.0112961) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7391288 3.7391288 3.012051) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7391288 3.7391288 3.012051) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7391288 3.7391288 3.012051) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7391288 3.7391288 3.012051) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18852579 estimated absolute RMS force accuracy = 2.3782879e-05 estimated relative force accuracy = 1.6516295e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.1368684e-13 -4.5083681 -82761.494 -82761.494 -40171.281 8.1993436e-10 1.2487472e-09 1.2454398e-09 -4.5083681 -82761.494 -82761.494 -40171.281 8.1993436e-10 1.2487472e-09 1.2454398e-09 Loop time of 6.01e-07 on 1 procs for 0 steps with 6 atoms 166.4% 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 | | 6.01e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18863 ave 18863 max 18863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18863 Ave neighs/atom = 3143.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7400659 3.7391288 3.012051) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7400659 3.7400659 3.012051) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7400659 3.7400659 3.0128059) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7400659 3.7400659 3.0128059) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7400659 3.7400659 3.0128059) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7400659 3.7400659 3.0128059) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.1885233 estimated absolute RMS force accuracy = 2.3777218e-05 estimated relative force accuracy = 1.6512364e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.5297099e-14 -4.5081402 -83200.436 -83200.436 -40727.648 7.2551233e-10 1.2745273e-09 5.8626738e-10 -4.5081402 -83200.436 -83200.436 -40727.648 7.2551233e-10 1.2745273e-09 5.8626738e-10 Loop time of 5.7e-07 on 1 procs for 0 steps with 6 atoms 526.3% 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 | | 5.7e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18863 ave 18863 max 18863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18863 Ave neighs/atom = 3143.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.741003 3.7400659 3.0128059) with tilt (0 0 0) triclinic box = (0 0 0) to (3.741003 3.741003 3.0128059) with tilt (0 0 0) triclinic box = (0 0 0) to (3.741003 3.741003 3.0135608) with tilt (0 0 0) triclinic box = (0 0 0) to (3.741003 3.741003 3.0135608) with tilt (0 0 0) triclinic box = (0 0 0) to (3.741003 3.741003 3.0135608) with tilt (0 0 0) triclinic box = (0 0 0) to (3.741003 3.741003 3.0135608) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18852081 estimated absolute RMS force accuracy = 2.3771562e-05 estimated relative force accuracy = 1.6508436e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.0125234e-13 -4.5079049 -83635.835 -83635.835 -41279.72 -7.6096386e-10 -1.2603062e-09 -1.4384961e-09 -4.5079049 -83635.835 -83635.835 -41279.72 -7.6096386e-10 -1.2603062e-09 -1.4384961e-09 Loop time of 8.22e-07 on 1 procs for 0 steps with 6 atoms 121.7% 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 | | 8.22e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18815 ave 18815 max 18815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18815 Ave neighs/atom = 3135.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7419401 3.741003 3.0135608) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7419401 3.7419401 3.0135608) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7419401 3.7419401 3.0143157) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7419401 3.7419401 3.0143157) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7419401 3.7419401 3.0143157) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7419401 3.7419401 3.0143157) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18851832 estimated absolute RMS force accuracy = 2.376591e-05 estimated relative force accuracy = 1.6504511e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.0908609e-13 -4.5076782 -84072.844 -84072.844 -41832.876 8.3899331e-10 -1.5170196e-09 -1.6025336e-09 -4.5076782 -84072.844 -84072.844 -41832.876 8.3899331e-10 -1.5170196e-09 -1.6025336e-09 Loop time of 6.41e-07 on 1 procs for 0 steps with 6 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18815 ave 18815 max 18815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18815 Ave neighs/atom = 3135.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7428773 3.7419401 3.0143157) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7428773 3.7428773 3.0143157) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7428773 3.7428773 3.0150706) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7428773 3.7428773 3.0150706) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7428773 3.7428773 3.0150706) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7428773 3.7428773 3.0150706) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18851583 estimated absolute RMS force accuracy = 2.3760262e-05 estimated relative force accuracy = 1.6500589e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 5.1070259e-14 -4.5074471 -84506.39 -84506.39 -42384.054 -5.6288766e-10 -1.49617e-09 -2.7118509e-09 -4.5074471 -84506.39 -84506.39 -42384.054 -5.6288766e-10 -1.49617e-09 -2.7118509e-09 Loop time of 6.01e-07 on 1 procs for 0 steps with 6 atoms 166.4% 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 | | 6.01e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18815 ave 18815 max 18815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18815 Ave neighs/atom = 3135.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7438144 3.7428773 3.0150706) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7438144 3.7438144 3.0150706) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7438144 3.7438144 3.0158255) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7438144 3.7438144 3.0158255) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7438144 3.7438144 3.0158255) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7438144 3.7438144 3.0158255) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18851334 estimated absolute RMS force accuracy = 2.3754619e-05 estimated relative force accuracy = 1.649667e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.6185278e-14 -4.5072127 -84938.025 -84938.025 -42930.667 6.8631487e-11 -1.9781842e-09 -2.2917461e-09 -4.5072127 -84938.025 -84938.025 -42930.667 6.8631487e-11 -1.9781842e-09 -2.2917461e-09 Loop time of 5.71e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18815 ave 18815 max 18815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18815 Ave neighs/atom = 3135.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7447515 3.7438144 3.0158255) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7447515 3.7447515 3.0158255) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7447515 3.7447515 3.0165804) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7447515 3.7447515 3.0165804) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7447515 3.7447515 3.0165804) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7447515 3.7447515 3.0165804) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18851085 estimated absolute RMS force accuracy = 2.374898e-05 estimated relative force accuracy = 1.6492754e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.3145041e-13 -4.5069747 -85368.345 -85368.345 -43475.901 7.8326485e-10 5.0465296e-09 4.1186451e-09 -4.5069747 -85368.345 -85368.345 -43475.901 7.8326485e-10 5.0465296e-09 4.1186451e-09 Loop time of 6.21e-07 on 1 procs for 0 steps with 6 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18815 ave 18815 max 18815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18815 Ave neighs/atom = 3135.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7456886 3.7447515 3.0165804) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7456886 3.7456886 3.0165804) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7456886 3.7456886 3.0173353) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7456886 3.7456886 3.0173353) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7456886 3.7456886 3.0173353) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7456886 3.7456886 3.0173353) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18850836 estimated absolute RMS force accuracy = 2.3743345e-05 estimated relative force accuracy = 1.6488841e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 5.3290705e-14 -4.5067424 -85797.596 -85797.596 -44021.413 9.1902082e-10 4.678991e-10 6.65752e-10 -4.5067424 -85797.596 -85797.596 -44021.413 9.1902082e-10 4.678991e-10 6.65752e-10 Loop time of 5.91e-07 on 1 procs for 0 steps with 6 atoms 338.4% 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 | | 5.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18815 ave 18815 max 18815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18815 Ave neighs/atom = 3135.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7466258 3.7456886 3.0173353) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7466258 3.7466258 3.0173353) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7466258 3.7466258 3.0180902) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7466258 3.7466258 3.0180902) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7466258 3.7466258 3.0180902) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7466258 3.7466258 3.0180902) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18850587 estimated absolute RMS force accuracy = 2.3737715e-05 estimated relative force accuracy = 1.6484931e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.687539e-13 -4.5065055 -86224.229 -86224.229 -44563.289 -7.2726982e-10 4.3107713e-09 3.5379501e-09 -4.5065055 -86224.229 -86224.229 -44563.289 -7.2726982e-10 4.3107713e-09 3.5379501e-09 Loop time of 7.91e-07 on 1 procs for 0 steps with 6 atoms 126.4% 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 | | 7.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18815 ave 18815 max 18815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18815 Ave neighs/atom = 3135.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7475629 3.7466258 3.0180902) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7475629 3.7475629 3.0180902) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7475629 3.7475629 3.0188451) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7475629 3.7475629 3.0188451) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7475629 3.7475629 3.0188451) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7475629 3.7475629 3.0188451) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18850338 estimated absolute RMS force accuracy = 2.3732089e-05 estimated relative force accuracy = 1.6481023e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 7.8825835e-14 -4.5062599 -86648.815 -86648.815 -45101.772 1.3331721e-09 5.2723094e-09 5.4422252e-09 -4.5062599 -86648.815 -86648.815 -45101.772 1.3331721e-09 5.2723094e-09 5.4422252e-09 Loop time of 5.91e-07 on 1 procs for 0 steps with 6 atoms 338.4% 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 | | 5.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18815 ave 18815 max 18815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18815 Ave neighs/atom = 3135.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7485 3.7475629 3.0188451) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7485 3.7485 3.0188451) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7485 3.7485 3.0196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7485 3.7485 3.0196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7485 3.7485 3.0196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7485 3.7485 3.0196) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.1885009 estimated absolute RMS force accuracy = 2.3726467e-05 estimated relative force accuracy = 1.6477119e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.1723955e-13 -4.5060171 -87072.229 -87072.229 -45639.538 -8.6401841e-10 4.7402143e-09 4.1231931e-09 -4.5060171 -87072.229 -87072.229 -45639.538 -8.6401841e-10 4.7402143e-09 4.1231931e-09 Loop time of 6.31e-07 on 1 procs for 0 steps with 6 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18815 ave 18815 max 18815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18815 Ave neighs/atom = 3135.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7494371 3.7485 3.0196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7494371 3.7494371 3.0196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7494371 3.7494371 3.0203549) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7494371 3.7494371 3.0203549) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7494371 3.7494371 3.0203549) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7494371 3.7494371 3.0203549) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18849841 estimated absolute RMS force accuracy = 2.3720849e-05 estimated relative force accuracy = 1.6473218e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.220446e-13 -4.5057813 -87494.811 -87494.811 -46176.831 -8.3223885e-10 -2.0219761e-09 -1.9770954e-09 -4.5057813 -87494.811 -87494.811 -46176.831 -8.3223885e-10 -2.0219761e-09 -1.9770954e-09 Loop time of 7.81e-07 on 1 procs for 0 steps with 6 atoms 256.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18815 ave 18815 max 18815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18815 Ave neighs/atom = 3135.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7503742 3.7494371 3.0203549) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7503742 3.7503742 3.0203549) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7503742 3.7503742 3.0211098) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7503742 3.7503742 3.0211098) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7503742 3.7503742 3.0211098) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7503742 3.7503742 3.0211098) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18849592 estimated absolute RMS force accuracy = 2.3715236e-05 estimated relative force accuracy = 1.646932e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.4566126e-13 -4.5055319 -87913.663 -87913.663 -46709.036 2.164167e-10 2.9272332e-09 3.5564822e-09 -4.5055319 -87913.663 -87913.663 -46709.036 2.164167e-10 2.9272332e-09 3.5564822e-09 Loop time of 8.11e-07 on 1 procs for 0 steps with 6 atoms 246.6% 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 | | 8.11e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18751 ave 18751 max 18751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18751 Ave neighs/atom = 3125.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7513114 3.7503742 3.0211098) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7513114 3.7513114 3.0211098) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7513114 3.7513114 3.0218647) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7513114 3.7513114 3.0218647) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7513114 3.7513114 3.0218647) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7513114 3.7513114 3.0218647) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18849344 estimated absolute RMS force accuracy = 2.3709627e-05 estimated relative force accuracy = 1.6465425e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0605739e-13 -4.5052831 -88332.2 -88332.2 -47240.927 1.0341052e-09 1.3411708e-09 1.630223e-09 -4.5052831 -88332.2 -88332.2 -47240.927 1.0341052e-09 1.3411708e-09 1.630223e-09 Loop time of 6.11e-07 on 1 procs for 0 steps with 6 atoms 327.3% 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 | | 6.11e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18751 ave 18751 max 18751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18751 Ave neighs/atom = 3125.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7522485 3.7513114 3.0218647) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7522485 3.7522485 3.0218647) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7522485 3.7522485 3.0226196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7522485 3.7522485 3.0226196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7522485 3.7522485 3.0226196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7522485 3.7522485 3.0226196) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18849095 estimated absolute RMS force accuracy = 2.3704023e-05 estimated relative force accuracy = 1.6461533e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.8829382e-13 -4.5050393 -88747.788 -88747.788 -47771.384 1.6102843e-09 3.8490674e-09 2.9176691e-09 -4.5050393 -88747.788 -88747.788 -47771.384 1.6102843e-09 3.8490674e-09 2.9176691e-09 Loop time of 6.11e-07 on 1 procs for 0 steps with 6 atoms 327.3% 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 | | 6.11e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18623 ave 18623 max 18623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18623 Ave neighs/atom = 3103.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7531856 3.7522485 3.0226196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7531856 3.7531856 3.0226196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7531856 3.7531856 3.0233745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7531856 3.7531856 3.0233745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7531856 3.7531856 3.0233745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7531856 3.7531856 3.0233745) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18848847 estimated absolute RMS force accuracy = 2.3698422e-05 estimated relative force accuracy = 1.6457643e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.4743762e-13 -4.50479 -89162.569 -89162.569 -48299.205 -1.3539914e-09 1.2362746e-09 6.2847778e-10 -4.50479 -89162.569 -89162.569 -48299.205 -1.3539914e-09 1.2362746e-09 6.2847778e-10 Loop time of 6.52e-07 on 1 procs for 0 steps with 6 atoms 153.4% 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 | | 6.52e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18623 ave 18623 max 18623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18623 Ave neighs/atom = 3103.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7541228 3.7531856 3.0233745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7541228 3.7541228 3.0233745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7541228 3.7541228 3.0241294) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7541228 3.7541228 3.0241294) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7541228 3.7541228 3.0241294) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7541228 3.7541228 3.0241294) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18848599 estimated absolute RMS force accuracy = 2.3692826e-05 estimated relative force accuracy = 1.6453757e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 8.7929664e-14 -4.5045316 -89573.961 -89573.961 -48822.569 2.5660904e-10 2.9127125e-09 3.0971045e-09 -4.5045316 -89573.961 -89573.961 -48822.569 2.5660904e-10 2.9127125e-09 3.0971045e-09 Loop time of 7.71e-07 on 1 procs for 0 steps with 6 atoms 259.4% 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 | | 7.71e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18623 ave 18623 max 18623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18623 Ave neighs/atom = 3103.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7550599 3.7541228 3.0241294) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7550599 3.7550599 3.0241294) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7550599 3.7550599 3.0248843) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7550599 3.7550599 3.0248843) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7550599 3.7550599 3.0248843) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7550599 3.7550599 3.0248843) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.1884835 estimated absolute RMS force accuracy = 2.3687234e-05 estimated relative force accuracy = 1.6449874e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.1113332e-13 -4.5042788 -89985.783 -89985.783 -49346.642 -1.2917674e-09 -6.4026966e-09 -5.5296318e-09 -4.5042788 -89985.783 -89985.783 -49346.642 -1.2917674e-09 -6.4026966e-09 -5.5296318e-09 Loop time of 5.71e-07 on 1 procs for 0 steps with 6 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18623 ave 18623 max 18623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18623 Ave neighs/atom = 3103.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.755997 3.7550599 3.0248843) with tilt (0 0 0) triclinic box = (0 0 0) to (3.755997 3.755997 3.0248843) with tilt (0 0 0) triclinic box = (0 0 0) to (3.755997 3.755997 3.0256392) with tilt (0 0 0) triclinic box = (0 0 0) to (3.755997 3.755997 3.0256392) with tilt (0 0 0) triclinic box = (0 0 0) to (3.755997 3.755997 3.0256392) with tilt (0 0 0) triclinic box = (0 0 0) to (3.755997 3.755997 3.0256392) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18848102 estimated absolute RMS force accuracy = 2.3681647e-05 estimated relative force accuracy = 1.6445993e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.7319479e-14 -4.5040235 -90395.384 -90395.384 -49866.596 -2.6754349e-10 7.9045968e-11 -5.7828233e-10 -4.5040235 -90395.384 -90395.384 -49866.596 -2.6754349e-10 7.9045968e-11 -5.7828233e-10 Loop time of 5.61e-07 on 1 procs for 0 steps with 6 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18623 ave 18623 max 18623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18623 Ave neighs/atom = 3103.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7569341 3.755997 3.0256392) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7569341 3.7569341 3.0256392) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7569341 3.7569341 3.0263941) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7569341 3.7569341 3.0263941) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7569341 3.7569341 3.0263941) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7569341 3.7569341 3.0263941) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18847854 estimated absolute RMS force accuracy = 2.3676063e-05 estimated relative force accuracy = 1.6442116e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 8.3488771e-14 -4.5037599 -90800.751 -90800.751 -50385.106 3.358375e-10 -2.0326811e-09 -2.2769435e-09 -4.5037599 -90800.751 -90800.751 -50385.106 3.358375e-10 -2.0326811e-09 -2.2769435e-09 Loop time of 8.61e-07 on 1 procs for 0 steps with 6 atoms 232.3% 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 | | 8.61e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18527 ave 18527 max 18527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18527 Ave neighs/atom = 3087.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7578712 3.7569341 3.0263941) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7578712 3.7578712 3.0263941) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7578712 3.7578712 3.027149) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7578712 3.7578712 3.027149) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7578712 3.7578712 3.027149) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7578712 3.7578712 3.027149) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18847606 estimated absolute RMS force accuracy = 2.3670484e-05 estimated relative force accuracy = 1.6438242e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.030287e-13 -4.5034995 -91206.813 -91206.813 -50902.766 9.4328027e-10 2.3388509e-09 1.6366789e-09 -4.5034995 -91206.813 -91206.813 -50902.766 9.4328027e-10 2.3388509e-09 1.6366789e-09 Loop time of 6.01e-07 on 1 procs for 0 steps with 6 atoms 499.2% 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 | | 6.01e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18527 ave 18527 max 18527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18527 Ave neighs/atom = 3087.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7588084 3.7578712 3.027149) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7588084 3.7588084 3.027149) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7588084 3.7588084 3.0279039) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7588084 3.7588084 3.0279039) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7588084 3.7588084 3.0279039) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7588084 3.7588084 3.0279039) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18847358 estimated absolute RMS force accuracy = 2.366491e-05 estimated relative force accuracy = 1.643437e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.3060668e-14 -4.5032464 -91612.717 -91612.717 -51419.302 7.7461007e-10 5.0172712e-09 4.4194702e-09 -4.5032464 -91612.717 -91612.717 -51419.302 7.7461007e-10 5.0172712e-09 4.4194702e-09 Loop time of 6.21e-07 on 1 procs for 0 steps with 6 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18527 ave 18527 max 18527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18527 Ave neighs/atom = 3087.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7597455 3.7588084 3.0279039) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7597455 3.7597455 3.0279039) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7597455 3.7597455 3.0286588) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7597455 3.7597455 3.0286588) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7597455 3.7597455 3.0286588) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7597455 3.7597455 3.0286588) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.1884711 estimated absolute RMS force accuracy = 2.3659339e-05 estimated relative force accuracy = 1.6430502e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.4210855e-13 -4.5029806 -92013.758 -92013.758 -51932.119 -5.2468794e-10 5.8369364e-09 5.6623662e-09 -4.5029806 -92013.758 -92013.758 -51932.119 -5.2468794e-10 5.8369364e-09 5.6623662e-09 Loop time of 5.91e-07 on 1 procs for 0 steps with 6 atoms 338.4% 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 | | 5.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18527 ave 18527 max 18527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18527 Ave neighs/atom = 3087.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7606826 3.7597455 3.0286588) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7606826 3.7606826 3.0286588) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7606826 3.7606826 3.0294137) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7606826 3.7606826 3.0294137) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7606826 3.7606826 3.0294137) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7606826 3.7606826 3.0294137) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18846862 estimated absolute RMS force accuracy = 2.3653773e-05 estimated relative force accuracy = 1.6426636e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.0856207e-14 -4.502718 -92415.432 -92415.432 -52444.523 -6.0274336e-10 8.7774894e-10 1.4196126e-09 -4.502718 -92415.432 -92415.432 -52444.523 -6.0274336e-10 8.7774894e-10 1.4196126e-09 Loop time of 6.582e-06 on 1 procs for 0 steps with 6 atoms 106.4% 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 | | 6.582e-06 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18479 ave 18479 max 18479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18479 Ave neighs/atom = 3079.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7616198 3.7606826 3.0294137) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7616198 3.7616198 3.0294137) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7616198 3.7616198 3.0301686) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7616198 3.7616198 3.0301686) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7616198 3.7616198 3.0301686) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7616198 3.7616198 3.0301686) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18846614 estimated absolute RMS force accuracy = 2.3648211e-05 estimated relative force accuracy = 1.6422774e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 8.3488771e-14 -4.502456 -92815.347 -92815.347 -52954.771 1.3863896e-10 1.7813171e-09 1.5040993e-09 -4.502456 -92815.347 -92815.347 -52954.771 1.3863896e-10 1.7813171e-09 1.5040993e-09 Loop time of 5.92e-07 on 1 procs for 0 steps with 6 atoms 337.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18479 ave 18479 max 18479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18479 Ave neighs/atom = 3079.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7625569 3.7616198 3.0301686) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7625569 3.7625569 3.0301686) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7625569 3.7625569 3.0309235) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7625569 3.7625569 3.0309235) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7625569 3.7625569 3.0309235) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7625569 3.7625569 3.0309235) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18846366 estimated absolute RMS force accuracy = 2.3642653e-05 estimated relative force accuracy = 1.6418914e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.687539e-13 -4.5021905 -93213.761 -93213.761 -53462.653 7.0562854e-10 1.6082043e-09 1.686475e-09 -4.5021905 -93213.761 -93213.761 -53462.653 7.0562854e-10 1.6082043e-09 1.686475e-09 Loop time of 1.312e-06 on 1 procs for 0 steps with 6 atoms 304.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.312e-06 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18479 ave 18479 max 18479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18479 Ave neighs/atom = 3079.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.763494 3.7625569 3.0309235) with tilt (0 0 0) triclinic box = (0 0 0) to (3.763494 3.763494 3.0309235) with tilt (0 0 0) triclinic box = (0 0 0) to (3.763494 3.763494 3.0316784) with tilt (0 0 0) triclinic box = (0 0 0) to (3.763494 3.763494 3.0316784) with tilt (0 0 0) triclinic box = (0 0 0) to (3.763494 3.763494 3.0316784) with tilt (0 0 0) triclinic box = (0 0 0) to (3.763494 3.763494 3.0316784) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18846118 estimated absolute RMS force accuracy = 2.36371e-05 estimated relative force accuracy = 1.6415057e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 8.1712415e-14 -4.5019174 -93608.913 -93608.913 -53968.109 1.2687135e-11 2.1863975e-09 2.5046827e-09 -4.5019174 -93608.913 -93608.913 -53968.109 1.2687135e-11 2.1863975e-09 2.5046827e-09 Loop time of 5.91e-07 on 1 procs for 0 steps with 6 atoms 169.2% 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 | | 5.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18479 ave 18479 max 18479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18479 Ave neighs/atom = 3079.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7644311 3.763494 3.0316784) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7644311 3.7644311 3.0316784) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7644311 3.7644311 3.0324333) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7644311 3.7644311 3.0324333) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7644311 3.7644311 3.0324333) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7644311 3.7644311 3.0324333) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18845871 estimated absolute RMS force accuracy = 2.3631551e-05 estimated relative force accuracy = 1.6411204e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0072832e-13 -4.501655 -94004.427 -94004.427 -54473.467 -8.961931e-10 2.6573697e-09 2.583578e-09 -4.501655 -94004.427 -94004.427 -54473.467 -8.961931e-10 2.6573697e-09 2.583578e-09 Loop time of 6.52e-07 on 1 procs for 0 steps with 6 atoms 306.7% 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 | | 6.52e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18479 ave 18479 max 18479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18479 Ave neighs/atom = 3079.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7653682 3.7644311 3.0324333) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7653682 3.7653682 3.0324333) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7653682 3.7653682 3.0331882) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7653682 3.7653682 3.0331882) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7653682 3.7653682 3.0331882) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7653682 3.7653682 3.0331882) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18845623 estimated absolute RMS force accuracy = 2.3626006e-05 estimated relative force accuracy = 1.6407353e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.0594199e-14 -4.501382 -94397.613 -94397.613 -54975.521 -1.125553e-09 4.9104014e-10 2.7911776e-10 -4.501382 -94397.613 -94397.613 -54975.521 -1.125553e-09 4.9104014e-10 2.7911776e-10 Loop time of 6.02e-07 on 1 procs for 0 steps with 6 atoms 332.2% 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 | | 6.02e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18479 ave 18479 max 18479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18479 Ave neighs/atom = 3079.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7663054 3.7653682 3.0331882) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7663054 3.7663054 3.0331882) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7663054 3.7663054 3.0339431) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7663054 3.7663054 3.0339431) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7663054 3.7663054 3.0339431) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7663054 3.7663054 3.0339431) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18845376 estimated absolute RMS force accuracy = 2.3620465e-05 estimated relative force accuracy = 1.6403505e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.0856207e-14 -4.5011067 -94787.921 -94787.921 -55474.675 -8.0041277e-11 -1.8276585e-09 -2.571369e-09 -4.5011067 -94787.921 -94787.921 -55474.675 -8.0041277e-11 -1.8276585e-09 -2.571369e-09 Loop time of 5.71e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18479 ave 18479 max 18479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18479 Ave neighs/atom = 3079.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.7672425 3.7663054 3.0339431) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7672425 3.7672425 3.0339431) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7672425 3.7672425 3.034698) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7672425 3.7672425 3.034698) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7672425 3.7672425 3.034698) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7672425 3.7672425 3.034698) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18845128 estimated absolute RMS force accuracy = 2.3614928e-05 estimated relative force accuracy = 1.639966e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.4170891e-14 -4.5008345 -95177.677 -95177.677 -55973.667 -5.0742505e-10 -4.0921649e-09 -4.1147338e-09 -4.5008345 -95177.677 -95177.677 -55973.667 -5.0742505e-10 -4.0921649e-09 -4.1147338e-09 Loop time of 5.71e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18479 ave 18479 max 18479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18479 Ave neighs/atom = 3079.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 63681.945836389444594 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (0 0 0) to (3.7297575 3.7672425 3.034698) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7297575 3.7297575 3.034698) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7297575 3.7297575 3.004502) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7297575 3.7297575 3.004502) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7297575 3.7297575 3.004502) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7297575 3.7297575 3.004502) with tilt (0 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18855075 estimated absolute RMS force accuracy = 2.3839725e-05 estimated relative force accuracy = 1.6555773e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step v_fmax_eVperA v_E_eV v_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 -4.5105463 -78272.895 -78272.895 -34500.048 -2.6480874e-11 4.6367977e-09 4.7041077e-09 -4.5105463 -78272.895 -78272.895 -34500.048 -2.6480874e-11 4.6367977e-09 4.7041077e-09 330 0 -4.5237735 -5096.9816 -5096.9816 -421.04405 1.1529408e-09 4.9409615e-09 4.043277e-09 -4.5237735 -5096.9816 -5096.9816 -421.04405 1.1529408e-09 4.9409615e-09 4.043277e-09 Loop time of 0.301936 on 1 procs for 330 steps with 6 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4.51054628204165 -4.52377354445041 -4.52377354445041 Force two-norm initial, final = 3.0246856 0.18008872 Force max component initial, final = 2.0419012 0.12713448 Final line search alpha, max atom move = 1.536267e-06 1.953125e-07 Iterations, force evaluations = 330 345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21753 | 0.21753 | 0.21753 | 0.0 | 72.05 Bond | 9.8855e-05 | 9.8855e-05 | 9.8855e-05 | 0.0 | 0.03 Kspace | 0.00047197 | 0.00047197 | 0.00047197 | 0.0 | 0.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036645 | 0.036645 | 0.036645 | 0.0 | 12.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5076e-05 | 5.5076e-05 | 5.5076e-05 | 0.0 | 0.02 Other | | 0.04713 | | | 15.61 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19087 ave 19087 max 19087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19087 Ave neighs/atom = 3181.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18880959 estimated absolute RMS force accuracy = 2.444729e-05 estimated relative force accuracy = 1.6977703e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 330 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 330 2.2559732e-13 -4.5237735 -5096.9462 -5096.9462 -421.06838 -3.9708437e-10 2.9201629e-09 4.3310463e-09 -4.5237735 -5096.9462 -5096.9462 -421.06838 -3.9708437e-10 2.9201629e-09 4.3310463e-09 331 1.3873347e-12 -4.5237735 -5096.9462 -5096.9462 -421.06838 -3.6701997e-10 3.7144804e-09 3.4685535e-09 -4.5237735 -5096.9462 -5096.9462 -421.06838 -3.6701997e-10 3.7144804e-09 3.4685535e-09 Loop time of 0.00231642 on 1 procs for 1 steps with 6 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -4.52377353071768 -4.52377353071768 -4.52377353071768 Force two-norm initial, final = 2.6260485e-13 1.8960425e-12 Force max component initial, final = 2.2559732e-13 1.3873347e-12 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018871 | 0.0018871 | 0.0018871 | 0.0 | 81.47 Bond | 8.83e-07 | 8.83e-07 | 8.83e-07 | 0.0 | 0.04 Kspace | 3.496e-06 | 3.496e-06 | 3.496e-06 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037675 | 0.00037675 | 0.00037675 | 0.0 | 16.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.817e-05 | | | 2.08 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20855 ave 20855 max 20855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20855 Ave neighs/atom = 3475.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (0.060775204 0.061080607 0.017231642) to (3.6503335 3.6686769 2.9872704) with tilt (3.9588198e-16 -6.1508912e-16 -3.7479467e-16) triclinic box = (0.060775204 0.060775204 0.017231642) to (3.6503335 3.6503335 2.9872704) with tilt (3.9588198e-16 -6.1508912e-16 -3.7479467e-16) triclinic box = (0.060775204 0.060775204 0.017145484) to (3.6503335 3.6503335 2.972334) with tilt (3.9588198e-16 -6.1508912e-16 -3.7479467e-16) triclinic box = (0.060775204 0.060775204 0.017145484) to (3.6503335 3.6503335 2.972334) with tilt (3.9390257e-16 -6.1508912e-16 -3.7479467e-16) triclinic box = (0.060775204 0.060775204 0.017145484) to (3.6503335 3.6503335 2.972334) with tilt (3.9390257e-16 -6.1201368e-16 -3.7479467e-16) triclinic box = (0.060775204 0.060775204 0.017145484) to (3.6503335 3.6503335 2.972334) with tilt (3.9390257e-16 -6.1201368e-16 -3.7292069e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18885936 estimated absolute RMS force accuracy = 2.4567942e-05 estimated relative force accuracy = 1.7061492e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 6.1284311e-13 -4.5235654 8693.9402 8693.9402 15755.898 -2.2725902e-09 -7.16458e-10 9.4460199e-10 -4.5235654 8693.9402 8693.9402 15755.898 -2.2725902e-09 -7.16458e-10 9.4460199e-10 Loop time of 8.52e-07 on 1 procs for 0 steps with 6 atoms 234.7% 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 | | 8.52e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21255 ave 21255 max 21255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21255 Ave neighs/atom = 3542.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.060790474 0.060775204 0.017145484) to (3.6512507 3.6503335 2.972334) with tilt (3.9390257e-16 -6.1201368e-16 -3.7292069e-16) triclinic box = (0.060790474 0.060790474 0.017145484) to (3.6512507 3.6512507 2.972334) with tilt (3.9390257e-16 -6.1201368e-16 -3.7292069e-16) triclinic box = (0.060790474 0.060790474 0.017149792) to (3.6512507 3.6512507 2.9730808) with tilt (3.9390257e-16 -6.1201368e-16 -3.7292069e-16) triclinic box = (0.060790474 0.060790474 0.017149792) to (3.6512507 3.6512507 2.9730808) with tilt (3.9400154e-16 -6.1201368e-16 -3.7292069e-16) triclinic box = (0.060790474 0.060790474 0.017149792) to (3.6512507 3.6512507 2.9730808) with tilt (3.9400154e-16 -6.1216745e-16 -3.7292069e-16) triclinic box = (0.060790474 0.060790474 0.017149792) to (3.6512507 3.6512507 2.9730808) with tilt (3.9400154e-16 -6.1216745e-16 -3.7301439e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18885686 estimated absolute RMS force accuracy = 2.4561866e-05 estimated relative force accuracy = 1.7057272e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 5.4356519e-13 -4.523597 7981.1863 7981.1863 14920.999 -7.0176944e-10 2.4843408e-09 4.3414364e-10 -4.523597 7981.1863 7981.1863 14920.999 -7.0176944e-10 2.4843408e-09 4.3414364e-10 Loop time of 6.11e-07 on 1 procs for 0 steps with 6 atoms 163.7% 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 | | 6.11e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21191 ave 21191 max 21191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21191 Ave neighs/atom = 3531.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.060805744 0.060790474 0.017149792) to (3.6521678 3.6512507 2.9730808) with tilt (3.9400154e-16 -6.1216745e-16 -3.7301439e-16) triclinic box = (0.060805744 0.060805744 0.017149792) to (3.6521678 3.6521678 2.9730808) with tilt (3.9400154e-16 -6.1216745e-16 -3.7301439e-16) triclinic box = (0.060805744 0.060805744 0.0171541) to (3.6521678 3.6521678 2.9738276) with tilt (3.9400154e-16 -6.1216745e-16 -3.7301439e-16) triclinic box = (0.060805744 0.060805744 0.0171541) to (3.6521678 3.6521678 2.9738276) with tilt (3.9410051e-16 -6.1216745e-16 -3.7301439e-16) triclinic box = (0.060805744 0.060805744 0.0171541) to (3.6521678 3.6521678 2.9738276) with tilt (3.9410051e-16 -6.1232122e-16 -3.7301439e-16) triclinic box = (0.060805744 0.060805744 0.0171541) to (3.6521678 3.6521678 2.9738276) with tilt (3.9410051e-16 -6.1232122e-16 -3.7310809e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18885437 estimated absolute RMS force accuracy = 2.4555795e-05 estimated relative force accuracy = 1.7053056e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 4.7428728e-13 -4.523624 7270.5308 7270.5308 14088.039 2.0247492e-09 8.8457066e-10 1.5876625e-09 -4.523624 7270.5308 7270.5308 14088.039 2.0247492e-09 8.8457066e-10 1.5876625e-09 Loop time of 5.91e-07 on 1 procs for 0 steps with 6 atoms 169.2% 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 | | 5.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21191 ave 21191 max 21191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21191 Ave neighs/atom = 3531.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.060821014 0.060805744 0.0171541) to (3.653085 3.6521678 2.9738276) with tilt (3.9410051e-16 -6.1232122e-16 -3.7310809e-16) triclinic box = (0.060821014 0.060821014 0.0171541) to (3.653085 3.653085 2.9738276) with tilt (3.9410051e-16 -6.1232122e-16 -3.7310809e-16) triclinic box = (0.060821014 0.060821014 0.017158408) to (3.653085 3.653085 2.9745745) with tilt (3.9410051e-16 -6.1232122e-16 -3.7310809e-16) triclinic box = (0.060821014 0.060821014 0.017158408) to (3.653085 3.653085 2.9745745) with tilt (3.9419948e-16 -6.1232122e-16 -3.7310809e-16) triclinic box = (0.060821014 0.060821014 0.017158408) to (3.653085 3.653085 2.9745745) with tilt (3.9419948e-16 -6.1247499e-16 -3.7310809e-16) triclinic box = (0.060821014 0.060821014 0.017158408) to (3.653085 3.653085 2.9745745) with tilt (3.9419948e-16 -6.1247499e-16 -3.7320179e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18885188 estimated absolute RMS force accuracy = 2.4549728e-05 estimated relative force accuracy = 1.7048842e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 4.3343107e-13 -4.5236528 6562.0479 6562.0479 13256.616 5.0144369e-10 -1.739317e-09 3.2737488e-10 -4.5236528 6562.0479 6562.0479 13256.616 5.0144369e-10 -1.739317e-09 3.2737488e-10 Loop time of 5.31e-07 on 1 procs for 0 steps with 6 atoms 188.3% 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 | | 5.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21191 ave 21191 max 21191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21191 Ave neighs/atom = 3531.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.060836284 0.060821014 0.017158408) to (3.6540022 3.653085 2.9745745) with tilt (3.9419948e-16 -6.1247499e-16 -3.7320179e-16) triclinic box = (0.060836284 0.060836284 0.017158408) to (3.6540022 3.6540022 2.9745745) with tilt (3.9419948e-16 -6.1247499e-16 -3.7320179e-16) triclinic box = (0.060836284 0.060836284 0.017162716) to (3.6540022 3.6540022 2.9753213) with tilt (3.9419948e-16 -6.1247499e-16 -3.7320179e-16) triclinic box = (0.060836284 0.060836284 0.017162716) to (3.6540022 3.6540022 2.9753213) with tilt (3.9429845e-16 -6.1247499e-16 -3.7320179e-16) triclinic box = (0.060836284 0.060836284 0.017162716) to (3.6540022 3.6540022 2.9753213) with tilt (3.9429845e-16 -6.1262877e-16 -3.7320179e-16) triclinic box = (0.060836284 0.060836284 0.017162716) to (3.6540022 3.6540022 2.9753213) with tilt (3.9429845e-16 -6.1262877e-16 -3.7329549e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18884938 estimated absolute RMS force accuracy = 2.4543666e-05 estimated relative force accuracy = 1.7044632e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 4.9560356e-13 -4.5236793 5857.9251 5857.9251 12428.669 -1.8823198e-09 -2.3203284e-09 -1.9050108e-09 -4.5236793 5857.9251 5857.9251 12428.669 -1.8823198e-09 -2.3203284e-09 -1.9050108e-09 Loop time of 6.31e-07 on 1 procs for 0 steps with 6 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21191 ave 21191 max 21191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21191 Ave neighs/atom = 3531.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.060851555 0.060836284 0.017162716) to (3.6549194 3.6540022 2.9753213) with tilt (3.9429845e-16 -6.1262877e-16 -3.7329549e-16) triclinic box = (0.060851555 0.060851555 0.017162716) to (3.6549194 3.6549194 2.9753213) with tilt (3.9429845e-16 -6.1262877e-16 -3.7329549e-16) triclinic box = (0.060851555 0.060851555 0.017167024) to (3.6549194 3.6549194 2.9760681) with tilt (3.9429845e-16 -6.1262877e-16 -3.7329549e-16) triclinic box = (0.060851555 0.060851555 0.017167024) to (3.6549194 3.6549194 2.9760681) with tilt (3.9439742e-16 -6.1262877e-16 -3.7329549e-16) triclinic box = (0.060851555 0.060851555 0.017167024) to (3.6549194 3.6549194 2.9760681) with tilt (3.9439742e-16 -6.1278254e-16 -3.7329549e-16) triclinic box = (0.060851555 0.060851555 0.017167024) to (3.6549194 3.6549194 2.9760681) with tilt (3.9439742e-16 -6.1278254e-16 -3.7338919e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18884689 estimated absolute RMS force accuracy = 2.4537608e-05 estimated relative force accuracy = 1.7040426e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 6.9455552e-13 -4.5237018 5154.0816 5154.0816 11604.44 7.3894527e-10 1.2919261e-09 1.1030054e-09 -4.5237018 5154.0816 5154.0816 11604.44 7.3894527e-10 1.2919261e-09 1.1030054e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 6 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21191 ave 21191 max 21191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21191 Ave neighs/atom = 3531.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.060866825 0.060851555 0.017167024) to (3.6558365 3.6549194 2.9760681) with tilt (3.9439742e-16 -6.1278254e-16 -3.7338919e-16) triclinic box = (0.060866825 0.060866825 0.017167024) to (3.6558365 3.6558365 2.9760681) with tilt (3.9439742e-16 -6.1278254e-16 -3.7338919e-16) triclinic box = (0.060866825 0.060866825 0.017171331) to (3.6558365 3.6558365 2.9768149) with tilt (3.9439742e-16 -6.1278254e-16 -3.7338919e-16) triclinic box = (0.060866825 0.060866825 0.017171331) to (3.6558365 3.6558365 2.9768149) with tilt (3.9449639e-16 -6.1278254e-16 -3.7338919e-16) triclinic box = (0.060866825 0.060866825 0.017171331) to (3.6558365 3.6558365 2.9768149) with tilt (3.9449639e-16 -6.1293631e-16 -3.7338919e-16) triclinic box = (0.060866825 0.060866825 0.017171331) to (3.6558365 3.6558365 2.9768149) with tilt (3.9449639e-16 -6.1293631e-16 -3.7348288e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.1888444 estimated absolute RMS force accuracy = 2.4531555e-05 estimated relative force accuracy = 1.7036222e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 6.9810824e-13 -4.5237206 4453.1436 4453.1436 10782.762 -2.0941498e-09 6.5247142e-09 5.5635071e-09 -4.5237206 4453.1436 4453.1436 10782.762 -2.0941498e-09 6.5247142e-09 5.5635071e-09 Loop time of 6.21e-07 on 1 procs for 0 steps with 6 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21191 ave 21191 max 21191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21191 Ave neighs/atom = 3531.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.060882095 0.060866825 0.017171331) to (3.6567537 3.6558365 2.9768149) with tilt (3.9449639e-16 -6.1293631e-16 -3.7348288e-16) triclinic box = (0.060882095 0.060882095 0.017171331) to (3.6567537 3.6567537 2.9768149) with tilt (3.9449639e-16 -6.1293631e-16 -3.7348288e-16) triclinic box = (0.060882095 0.060882095 0.017175639) to (3.6567537 3.6567537 2.9775617) with tilt (3.9449639e-16 -6.1293631e-16 -3.7348288e-16) triclinic box = (0.060882095 0.060882095 0.017175639) to (3.6567537 3.6567537 2.9775617) with tilt (3.9459536e-16 -6.1293631e-16 -3.7348288e-16) triclinic box = (0.060882095 0.060882095 0.017175639) to (3.6567537 3.6567537 2.9775617) with tilt (3.9459536e-16 -6.1309008e-16 -3.7348288e-16) triclinic box = (0.060882095 0.060882095 0.017175639) to (3.6567537 3.6567537 2.9775617) with tilt (3.9459536e-16 -6.1309008e-16 -3.7357658e-16) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18884191 estimated absolute RMS force accuracy = 2.4525506e-05 estimated relative force accuracy = 1.7032021e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz WARNING: Too many warnings: 101 vs 100. All future warnings will be suppressed (src/thermo.cpp:472) 331 6.0396133e-13 -4.5237417 3755.5304 3755.5304 9962.9273 6.3186201e-10 1.3250362e-09 2.7509124e-09 -4.5237417 3755.5304 3755.5304 9962.9273 6.3186201e-10 1.3250362e-09 2.7509124e-09 Loop time of 6.11e-07 on 1 procs for 0 steps with 6 atoms 327.3% 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 | | 6.11e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21127 ave 21127 max 21127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21127 Ave neighs/atom = 3521.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.060897365 0.060882095 0.017175639) to (3.6576709 3.6567537 2.9775617) with tilt (3.9459536e-16 -6.1309008e-16 -3.7357658e-16) triclinic box = (0.060897365 0.060897365 0.017175639) to (3.6576709 3.6576709 2.9775617) with tilt (3.9459536e-16 -6.1309008e-16 -3.7357658e-16) triclinic box = (0.060897365 0.060897365 0.017179947) to (3.6576709 3.6576709 2.9783085) with tilt (3.9459536e-16 -6.1309008e-16 -3.7357658e-16) triclinic box = (0.060897365 0.060897365 0.017179947) to (3.6576709 3.6576709 2.9783085) with tilt (3.9469433e-16 -6.1309008e-16 -3.7357658e-16) triclinic box = (0.060897365 0.060897365 0.017179947) to (3.6576709 3.6576709 2.9783085) with tilt (3.9469433e-16 -6.1324386e-16 -3.7357658e-16) triclinic box = (0.060897365 0.060897365 0.017179947) to (3.6576709 3.6576709 2.9783085) with tilt (3.9469433e-16 -6.1324386e-16 -3.7367028e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18883942 estimated absolute RMS force accuracy = 2.4519462e-05 estimated relative force accuracy = 1.7027824e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 6.6080474e-13 -4.5237609 3059.256 3059.256 9146.5108 1.1736668e-09 -4.293525e-09 -5.3150104e-09 -4.5237609 3059.256 3059.256 9146.5108 1.1736668e-09 -4.293525e-09 -5.3150104e-09 Loop time of 5.81e-07 on 1 procs for 0 steps with 6 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21063 ave 21063 max 21063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21063 Ave neighs/atom = 3510.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.060912635 0.060897365 0.017179947) to (3.658588 3.6576709 2.9783085) with tilt (3.9469433e-16 -6.1324386e-16 -3.7367028e-16) triclinic box = (0.060912635 0.060912635 0.017179947) to (3.658588 3.658588 2.9783085) with tilt (3.9469433e-16 -6.1324386e-16 -3.7367028e-16) triclinic box = (0.060912635 0.060912635 0.017184255) to (3.658588 3.658588 2.9790554) with tilt (3.9469433e-16 -6.1324386e-16 -3.7367028e-16) triclinic box = (0.060912635 0.060912635 0.017184255) to (3.658588 3.658588 2.9790554) with tilt (3.947933e-16 -6.1324386e-16 -3.7367028e-16) triclinic box = (0.060912635 0.060912635 0.017184255) to (3.658588 3.658588 2.9790554) with tilt (3.947933e-16 -6.1339763e-16 -3.7367028e-16) triclinic box = (0.060912635 0.060912635 0.017184255) to (3.658588 3.658588 2.9790554) with tilt (3.947933e-16 -6.1339763e-16 -3.7376398e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18883693 estimated absolute RMS force accuracy = 2.4513423e-05 estimated relative force accuracy = 1.702363e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 5.5777605e-13 -4.5237654 2367.2437 2367.2437 8335.0142 -1.7362986e-09 -1.9373381e-09 -2.422107e-09 -4.5237654 2367.2437 2367.2437 8335.0142 -1.7362986e-09 -1.9373381e-09 -2.422107e-09 Loop time of 6.31e-07 on 1 procs for 0 steps with 6 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20967 ave 20967 max 20967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20967 Ave neighs/atom = 3494.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.060927905 0.060912635 0.017184255) to (3.6595052 3.658588 2.9790554) with tilt (3.947933e-16 -6.1339763e-16 -3.7376398e-16) triclinic box = (0.060927905 0.060927905 0.017184255) to (3.6595052 3.6595052 2.9790554) with tilt (3.947933e-16 -6.1339763e-16 -3.7376398e-16) triclinic box = (0.060927905 0.060927905 0.017188563) to (3.6595052 3.6595052 2.9798022) with tilt (3.947933e-16 -6.1339763e-16 -3.7376398e-16) triclinic box = (0.060927905 0.060927905 0.017188563) to (3.6595052 3.6595052 2.9798022) with tilt (3.9489227e-16 -6.1339763e-16 -3.7376398e-16) triclinic box = (0.060927905 0.060927905 0.017188563) to (3.6595052 3.6595052 2.9798022) with tilt (3.9489227e-16 -6.135514e-16 -3.7376398e-16) triclinic box = (0.060927905 0.060927905 0.017188563) to (3.6595052 3.6595052 2.9798022) with tilt (3.9489227e-16 -6.135514e-16 -3.7385768e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18883444 estimated absolute RMS force accuracy = 2.4507388e-05 estimated relative force accuracy = 1.7019439e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 5.7553962e-13 -4.5237799 1675.7262 1675.7262 7527.2271 8.2146891e-10 2.0195993e-09 -8.9106622e-10 -4.5237799 1675.7262 1675.7262 7527.2271 8.2146891e-10 2.0195993e-09 -8.9106622e-10 Loop time of 5.51e-07 on 1 procs for 0 steps with 6 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20967 ave 20967 max 20967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20967 Ave neighs/atom = 3494.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.060943175 0.060927905 0.017188563) to (3.6604224 3.6595052 2.9798022) with tilt (3.9489227e-16 -6.135514e-16 -3.7385768e-16) triclinic box = (0.060943175 0.060943175 0.017188563) to (3.6604224 3.6604224 2.9798022) with tilt (3.9489227e-16 -6.135514e-16 -3.7385768e-16) triclinic box = (0.060943175 0.060943175 0.017192871) to (3.6604224 3.6604224 2.980549) with tilt (3.9489227e-16 -6.135514e-16 -3.7385768e-16) triclinic box = (0.060943175 0.060943175 0.017192871) to (3.6604224 3.6604224 2.980549) with tilt (3.9499124e-16 -6.135514e-16 -3.7385768e-16) triclinic box = (0.060943175 0.060943175 0.017192871) to (3.6604224 3.6604224 2.980549) with tilt (3.9499124e-16 -6.1370517e-16 -3.7385768e-16) triclinic box = (0.060943175 0.060943175 0.017192871) to (3.6604224 3.6604224 2.980549) with tilt (3.9499124e-16 -6.1370517e-16 -3.7395138e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18883195 estimated absolute RMS force accuracy = 2.4501358e-05 estimated relative force accuracy = 1.7015251e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 7.8514972e-13 -4.5237902 988.05943 988.05943 6720.3723 -1.435393e-10 6.6432094e-09 5.9200686e-09 -4.5237902 988.05943 988.05943 6720.3723 -1.435393e-10 6.6432094e-09 5.9200686e-09 Loop time of 5.91e-07 on 1 procs for 0 steps with 6 atoms 169.2% 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 | | 5.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20967 ave 20967 max 20967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20967 Ave neighs/atom = 3494.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.060958446 0.060943175 0.017192871) to (3.6613395 3.6604224 2.980549) with tilt (3.9499124e-16 -6.1370517e-16 -3.7395138e-16) triclinic box = (0.060958446 0.060958446 0.017192871) to (3.6613395 3.6613395 2.980549) with tilt (3.9499124e-16 -6.1370517e-16 -3.7395138e-16) triclinic box = (0.060958446 0.060958446 0.017197179) to (3.6613395 3.6613395 2.9812958) with tilt (3.9499124e-16 -6.1370517e-16 -3.7395138e-16) triclinic box = (0.060958446 0.060958446 0.017197179) to (3.6613395 3.6613395 2.9812958) with tilt (3.9509021e-16 -6.1370517e-16 -3.7395138e-16) triclinic box = (0.060958446 0.060958446 0.017197179) to (3.6613395 3.6613395 2.9812958) with tilt (3.9509021e-16 -6.1385895e-16 -3.7395138e-16) triclinic box = (0.060958446 0.060958446 0.017197179) to (3.6613395 3.6613395 2.9812958) with tilt (3.9509021e-16 -6.1385895e-16 -3.7404508e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18882947 estimated absolute RMS force accuracy = 2.4495332e-05 estimated relative force accuracy = 1.7011067e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 3.6415315e-13 -4.5237942 302.26228 302.26228 5915.826 1.0798179e-12 -2.3608235e-09 -5.4050699e-09 -4.5237942 302.26228 302.26228 5915.826 1.0798179e-12 -2.3608235e-09 -5.4050699e-09 Loop time of 5.41e-07 on 1 procs for 0 steps with 6 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20903 ave 20903 max 20903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20903 Ave neighs/atom = 3483.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.060973716 0.060958446 0.017197179) to (3.6622567 3.6613395 2.9812958) with tilt (3.9509021e-16 -6.1385895e-16 -3.7404508e-16) triclinic box = (0.060973716 0.060973716 0.017197179) to (3.6622567 3.6622567 2.9812958) with tilt (3.9509021e-16 -6.1385895e-16 -3.7404508e-16) triclinic box = (0.060973716 0.060973716 0.017201487) to (3.6622567 3.6622567 2.9820426) with tilt (3.9509021e-16 -6.1385895e-16 -3.7404508e-16) triclinic box = (0.060973716 0.060973716 0.017201487) to (3.6622567 3.6622567 2.9820426) with tilt (3.9518919e-16 -6.1385895e-16 -3.7404508e-16) triclinic box = (0.060973716 0.060973716 0.017201487) to (3.6622567 3.6622567 2.9820426) with tilt (3.9518919e-16 -6.1401272e-16 -3.7404508e-16) triclinic box = (0.060973716 0.060973716 0.017201487) to (3.6622567 3.6622567 2.9820426) with tilt (3.9518919e-16 -6.1401272e-16 -3.7413877e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18882698 estimated absolute RMS force accuracy = 2.4489311e-05 estimated relative force accuracy = 1.7006885e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 3.9257486e-13 -4.5237957 -380.53095 -380.53095 5115.1003 3.9947569e-10 2.697612e-09 3.1975595e-09 -4.5237957 -380.53095 -380.53095 5115.1003 3.9947569e-10 2.697612e-09 3.1975595e-09 Loop time of 6.11e-07 on 1 procs for 0 steps with 6 atoms 163.7% 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 | | 6.11e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20903 ave 20903 max 20903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20903 Ave neighs/atom = 3483.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.060988986 0.060973716 0.017201487) to (3.6631739 3.6622567 2.9820426) with tilt (3.9518919e-16 -6.1401272e-16 -3.7413877e-16) triclinic box = (0.060988986 0.060988986 0.017201487) to (3.6631739 3.6631739 2.9820426) with tilt (3.9518919e-16 -6.1401272e-16 -3.7413877e-16) triclinic box = (0.060988986 0.060988986 0.017205795) to (3.6631739 3.6631739 2.9827895) with tilt (3.9518919e-16 -6.1401272e-16 -3.7413877e-16) triclinic box = (0.060988986 0.060988986 0.017205795) to (3.6631739 3.6631739 2.9827895) with tilt (3.9528816e-16 -6.1401272e-16 -3.7413877e-16) triclinic box = (0.060988986 0.060988986 0.017205795) to (3.6631739 3.6631739 2.9827895) with tilt (3.9528816e-16 -6.1416649e-16 -3.7413877e-16) triclinic box = (0.060988986 0.060988986 0.017205795) to (3.6631739 3.6631739 2.9827895) with tilt (3.9528816e-16 -6.1416649e-16 -3.7423247e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18882449 estimated absolute RMS force accuracy = 2.4483294e-05 estimated relative force accuracy = 1.7002707e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 2.5757174e-13 -4.5238039 -1062.6242 -1062.6242 4314.5117 -1.6900765e-09 -5.8204022e-10 -8.0814712e-10 -4.5238039 -1062.6242 -1062.6242 4314.5117 -1.6900765e-09 -5.8204022e-10 -8.0814712e-10 Loop time of 5.82e-07 on 1 procs for 0 steps with 6 atoms 171.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.82e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20903 ave 20903 max 20903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20903 Ave neighs/atom = 3483.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061004256 0.060988986 0.017205795) to (3.664091 3.6631739 2.9827895) with tilt (3.9528816e-16 -6.1416649e-16 -3.7423247e-16) triclinic box = (0.061004256 0.061004256 0.017205795) to (3.664091 3.664091 2.9827895) with tilt (3.9528816e-16 -6.1416649e-16 -3.7423247e-16) triclinic box = (0.061004256 0.061004256 0.017210103) to (3.664091 3.664091 2.9835363) with tilt (3.9528816e-16 -6.1416649e-16 -3.7423247e-16) triclinic box = (0.061004256 0.061004256 0.017210103) to (3.664091 3.664091 2.9835363) with tilt (3.9538713e-16 -6.1416649e-16 -3.7423247e-16) triclinic box = (0.061004256 0.061004256 0.017210103) to (3.664091 3.664091 2.9835363) with tilt (3.9538713e-16 -6.1432026e-16 -3.7423247e-16) triclinic box = (0.061004256 0.061004256 0.017210103) to (3.664091 3.664091 2.9835363) with tilt (3.9538713e-16 -6.1432026e-16 -3.7432617e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18882201 estimated absolute RMS force accuracy = 2.4477282e-05 estimated relative force accuracy = 1.6998532e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 3.9612758e-13 -4.5238041 -1740.8487 -1740.8487 3517.6632 1.7187983e-11 4.3491717e-09 3.4761262e-09 -4.5238041 -1740.8487 -1740.8487 3517.6632 1.7187983e-11 4.3491717e-09 3.4761262e-09 Loop time of 6.21e-07 on 1 procs for 0 steps with 6 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20903 ave 20903 max 20903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20903 Ave neighs/atom = 3483.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061019526 0.061004256 0.017210103) to (3.6650082 3.664091 2.9835363) with tilt (3.9538713e-16 -6.1432026e-16 -3.7432617e-16) triclinic box = (0.061019526 0.061019526 0.017210103) to (3.6650082 3.6650082 2.9835363) with tilt (3.9538713e-16 -6.1432026e-16 -3.7432617e-16) triclinic box = (0.061019526 0.061019526 0.017214411) to (3.6650082 3.6650082 2.9842831) with tilt (3.9538713e-16 -6.1432026e-16 -3.7432617e-16) triclinic box = (0.061019526 0.061019526 0.017214411) to (3.6650082 3.6650082 2.9842831) with tilt (3.954861e-16 -6.1432026e-16 -3.7432617e-16) triclinic box = (0.061019526 0.061019526 0.017214411) to (3.6650082 3.6650082 2.9842831) with tilt (3.954861e-16 -6.1447403e-16 -3.7432617e-16) triclinic box = (0.061019526 0.061019526 0.017214411) to (3.6650082 3.6650082 2.9842831) with tilt (3.954861e-16 -6.1447403e-16 -3.7441987e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18881952 estimated absolute RMS force accuracy = 2.4471275e-05 estimated relative force accuracy = 1.699436e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 4.5474735e-13 -4.5237966 -2415.9368 -2415.9368 2725.6764 -5.5941618e-10 6.1358332e-09 4.1869298e-09 -4.5237966 -2415.9368 -2415.9368 2725.6764 -5.5941618e-10 6.1358332e-09 4.1869298e-09 Loop time of 5.81e-07 on 1 procs for 0 steps with 6 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20903 ave 20903 max 20903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20903 Ave neighs/atom = 3483.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061034796 0.061019526 0.017214411) to (3.6659254 3.6650082 2.9842831) with tilt (3.954861e-16 -6.1447403e-16 -3.7441987e-16) triclinic box = (0.061034796 0.061034796 0.017214411) to (3.6659254 3.6659254 2.9842831) with tilt (3.954861e-16 -6.1447403e-16 -3.7441987e-16) triclinic box = (0.061034796 0.061034796 0.017218718) to (3.6659254 3.6659254 2.9850299) with tilt (3.954861e-16 -6.1447403e-16 -3.7441987e-16) triclinic box = (0.061034796 0.061034796 0.017218718) to (3.6659254 3.6659254 2.9850299) with tilt (3.9558507e-16 -6.1447403e-16 -3.7441987e-16) triclinic box = (0.061034796 0.061034796 0.017218718) to (3.6659254 3.6659254 2.9850299) with tilt (3.9558507e-16 -6.1462781e-16 -3.7441987e-16) triclinic box = (0.061034796 0.061034796 0.017218718) to (3.6659254 3.6659254 2.9850299) with tilt (3.9558507e-16 -6.1462781e-16 -3.7451357e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18881704 estimated absolute RMS force accuracy = 2.4465272e-05 estimated relative force accuracy = 1.6990191e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 3.7303494e-13 -4.5237948 -3090.5866 -3090.5866 1933.9472 1.2115691e-09 -1.8469078e-09 -3.2253549e-09 -4.5237948 -3090.5866 -3090.5866 1933.9472 1.2115691e-09 -1.8469078e-09 -3.2253549e-09 Loop time of 6.12e-07 on 1 procs for 0 steps with 6 atoms 163.4% 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 | | 6.12e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20903 ave 20903 max 20903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20903 Ave neighs/atom = 3483.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061050067 0.061034796 0.017218718) to (3.6668426 3.6659254 2.9850299) with tilt (3.9558507e-16 -6.1462781e-16 -3.7451357e-16) triclinic box = (0.061050067 0.061050067 0.017218718) to (3.6668426 3.6668426 2.9850299) with tilt (3.9558507e-16 -6.1462781e-16 -3.7451357e-16) triclinic box = (0.061050067 0.061050067 0.017223026) to (3.6668426 3.6668426 2.9857767) with tilt (3.9558507e-16 -6.1462781e-16 -3.7451357e-16) triclinic box = (0.061050067 0.061050067 0.017223026) to (3.6668426 3.6668426 2.9857767) with tilt (3.9568404e-16 -6.1462781e-16 -3.7451357e-16) triclinic box = (0.061050067 0.061050067 0.017223026) to (3.6668426 3.6668426 2.9857767) with tilt (3.9568404e-16 -6.1478158e-16 -3.7451357e-16) triclinic box = (0.061050067 0.061050067 0.017223026) to (3.6668426 3.6668426 2.9857767) with tilt (3.9568404e-16 -6.1478158e-16 -3.7460727e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18881455 estimated absolute RMS force accuracy = 2.4459273e-05 estimated relative force accuracy = 1.6986025e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 5.3113069e-13 -4.523801 -3762.8181 -3762.8181 1143.0253 1.1527532e-09 -1.5722654e-09 -6.3657804e-10 -4.523801 -3762.8181 -3762.8181 1143.0253 1.1527532e-09 -1.5722654e-09 -6.3657804e-10 Loop time of 6.01e-07 on 1 procs for 0 steps with 6 atoms 166.4% 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 | | 6.01e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20903 ave 20903 max 20903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20903 Ave neighs/atom = 3483.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061065337 0.061050067 0.017223026) to (3.6677597 3.6668426 2.9857767) with tilt (3.9568404e-16 -6.1478158e-16 -3.7460727e-16) triclinic box = (0.061065337 0.061065337 0.017223026) to (3.6677597 3.6677597 2.9857767) with tilt (3.9568404e-16 -6.1478158e-16 -3.7460727e-16) triclinic box = (0.061065337 0.061065337 0.017227334) to (3.6677597 3.6677597 2.9865235) with tilt (3.9568404e-16 -6.1478158e-16 -3.7460727e-16) triclinic box = (0.061065337 0.061065337 0.017227334) to (3.6677597 3.6677597 2.9865235) with tilt (3.9578301e-16 -6.1478158e-16 -3.7460727e-16) triclinic box = (0.061065337 0.061065337 0.017227334) to (3.6677597 3.6677597 2.9865235) with tilt (3.9578301e-16 -6.1493535e-16 -3.7460727e-16) triclinic box = (0.061065337 0.061065337 0.017227334) to (3.6677597 3.6677597 2.9865235) with tilt (3.9578301e-16 -6.1493535e-16 -3.7470097e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18881207 estimated absolute RMS force accuracy = 2.4453279e-05 estimated relative force accuracy = 1.6981863e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 4.813927e-13 -4.5237789 -4428.521 -4428.521 362.92516 -9.4368341e-10 5.3231901e-10 1.8503885e-10 -4.5237789 -4428.521 -4428.521 362.92516 -9.4368341e-10 5.3231901e-10 1.8503885e-10 Loop time of 6.11e-07 on 1 procs for 0 steps with 6 atoms 163.7% 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 | | 6.11e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20855 ave 20855 max 20855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20855 Ave neighs/atom = 3475.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061080607 0.061065337 0.017227334) to (3.6686769 3.6677597 2.9865235) with tilt (3.9578301e-16 -6.1493535e-16 -3.7470097e-16) triclinic box = (0.061080607 0.061080607 0.017227334) to (3.6686769 3.6686769 2.9865235) with tilt (3.9578301e-16 -6.1493535e-16 -3.7470097e-16) triclinic box = (0.061080607 0.061080607 0.017231642) to (3.6686769 3.6686769 2.9872704) with tilt (3.9578301e-16 -6.1493535e-16 -3.7470097e-16) triclinic box = (0.061080607 0.061080607 0.017231642) to (3.6686769 3.6686769 2.9872704) with tilt (3.9588198e-16 -6.1493535e-16 -3.7470097e-16) triclinic box = (0.061080607 0.061080607 0.017231642) to (3.6686769 3.6686769 2.9872704) with tilt (3.9588198e-16 -6.1508912e-16 -3.7470097e-16) triclinic box = (0.061080607 0.061080607 0.017231642) to (3.6686769 3.6686769 2.9872704) with tilt (3.9588198e-16 -6.1508912e-16 -3.7479467e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18880959 estimated absolute RMS force accuracy = 2.444729e-05 estimated relative force accuracy = 1.6977703e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 3.0020431e-13 -4.5237735 -5096.9462 -5096.9462 -421.06838 7.2156519e-10 3.1234916e-09 2.3882728e-09 -4.5237735 -5096.9462 -5096.9462 -421.06838 7.2156519e-10 3.1234916e-09 2.3882728e-09 Loop time of 5.81e-07 on 1 procs for 0 steps with 6 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20855 ave 20855 max 20855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20855 Ave neighs/atom = 3475.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061095877 0.061080607 0.017231642) to (3.6695941 3.6686769 2.9872704) with tilt (3.9588198e-16 -6.1508912e-16 -3.7479467e-16) triclinic box = (0.061095877 0.061095877 0.017231642) to (3.6695941 3.6695941 2.9872704) with tilt (3.9588198e-16 -6.1508912e-16 -3.7479467e-16) triclinic box = (0.061095877 0.061095877 0.01723595) to (3.6695941 3.6695941 2.9880172) with tilt (3.9588198e-16 -6.1508912e-16 -3.7479467e-16) triclinic box = (0.061095877 0.061095877 0.01723595) to (3.6695941 3.6695941 2.9880172) with tilt (3.9598095e-16 -6.1508912e-16 -3.7479467e-16) triclinic box = (0.061095877 0.061095877 0.01723595) to (3.6695941 3.6695941 2.9880172) with tilt (3.9598095e-16 -6.152429e-16 -3.7479467e-16) triclinic box = (0.061095877 0.061095877 0.01723595) to (3.6695941 3.6695941 2.9880172) with tilt (3.9598095e-16 -6.152429e-16 -3.7488836e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1888071 estimated absolute RMS force accuracy = 2.4441305e-05 estimated relative force accuracy = 1.6973547e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 5.5244698e-13 -4.5237655 -5761.8315 -5761.8315 -1202.3336 5.2686716e-10 4.250899e-10 2.3311179e-10 -4.5237655 -5761.8315 -5761.8315 -1202.3336 5.2686716e-10 4.250899e-10 2.3311179e-10 Loop time of 5.41e-07 on 1 procs for 0 steps with 6 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20791 ave 20791 max 20791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20791 Ave neighs/atom = 3465.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061111147 0.061095877 0.01723595) to (3.6705112 3.6695941 2.9880172) with tilt (3.9598095e-16 -6.152429e-16 -3.7488836e-16) triclinic box = (0.061111147 0.061111147 0.01723595) to (3.6705112 3.6705112 2.9880172) with tilt (3.9598095e-16 -6.152429e-16 -3.7488836e-16) triclinic box = (0.061111147 0.061111147 0.017240258) to (3.6705112 3.6705112 2.988764) with tilt (3.9598095e-16 -6.152429e-16 -3.7488836e-16) triclinic box = (0.061111147 0.061111147 0.017240258) to (3.6705112 3.6705112 2.988764) with tilt (3.9607992e-16 -6.152429e-16 -3.7488836e-16) triclinic box = (0.061111147 0.061111147 0.017240258) to (3.6705112 3.6705112 2.988764) with tilt (3.9607992e-16 -6.1539667e-16 -3.7488836e-16) triclinic box = (0.061111147 0.061111147 0.017240258) to (3.6705112 3.6705112 2.988764) with tilt (3.9607992e-16 -6.1539667e-16 -3.7498206e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18880462 estimated absolute RMS force accuracy = 2.4435325e-05 estimated relative force accuracy = 1.6969394e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 4.3343107e-13 -4.5237511 -6423.6299 -6423.6299 -1979.126 -1.6908178e-10 -6.8831726e-09 -6.8565378e-09 -4.5237511 -6423.6299 -6423.6299 -1979.126 -1.6908178e-10 -6.8831726e-09 -6.8565378e-09 Loop time of 5.91e-07 on 1 procs for 0 steps with 6 atoms 169.2% 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 | | 5.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20791 ave 20791 max 20791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20791 Ave neighs/atom = 3465.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061126417 0.061111147 0.017240258) to (3.6714284 3.6705112 2.988764) with tilt (3.9607992e-16 -6.1539667e-16 -3.7498206e-16) triclinic box = (0.061126417 0.061126417 0.017240258) to (3.6714284 3.6714284 2.988764) with tilt (3.9607992e-16 -6.1539667e-16 -3.7498206e-16) triclinic box = (0.061126417 0.061126417 0.017244566) to (3.6714284 3.6714284 2.9895108) with tilt (3.9607992e-16 -6.1539667e-16 -3.7498206e-16) triclinic box = (0.061126417 0.061126417 0.017244566) to (3.6714284 3.6714284 2.9895108) with tilt (3.9617889e-16 -6.1539667e-16 -3.7498206e-16) triclinic box = (0.061126417 0.061126417 0.017244566) to (3.6714284 3.6714284 2.9895108) with tilt (3.9617889e-16 -6.1555044e-16 -3.7498206e-16) triclinic box = (0.061126417 0.061126417 0.017244566) to (3.6714284 3.6714284 2.9895108) with tilt (3.9617889e-16 -6.1555044e-16 -3.7507576e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18880214 estimated absolute RMS force accuracy = 2.4429349e-05 estimated relative force accuracy = 1.6965244e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 5.4711791e-13 -4.5237305 -7083.1423 -7083.1423 -2753.2236 -1.203098e-09 -2.4315456e-09 -3.1491858e-09 -4.5237305 -7083.1423 -7083.1423 -2753.2236 -1.203098e-09 -2.4315456e-09 -3.1491858e-09 Loop time of 5.91e-07 on 1 procs for 0 steps with 6 atoms 169.2% 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 | | 5.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20791 ave 20791 max 20791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20791 Ave neighs/atom = 3465.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061141687 0.061126417 0.017244566) to (3.6723456 3.6714284 2.9895108) with tilt (3.9617889e-16 -6.1555044e-16 -3.7507576e-16) triclinic box = (0.061141687 0.061141687 0.017244566) to (3.6723456 3.6723456 2.9895108) with tilt (3.9617889e-16 -6.1555044e-16 -3.7507576e-16) triclinic box = (0.061141687 0.061141687 0.017248874) to (3.6723456 3.6723456 2.9902576) with tilt (3.9617889e-16 -6.1555044e-16 -3.7507576e-16) triclinic box = (0.061141687 0.061141687 0.017248874) to (3.6723456 3.6723456 2.9902576) with tilt (3.9627786e-16 -6.1555044e-16 -3.7507576e-16) triclinic box = (0.061141687 0.061141687 0.017248874) to (3.6723456 3.6723456 2.9902576) with tilt (3.9627786e-16 -6.1570421e-16 -3.7507576e-16) triclinic box = (0.061141687 0.061141687 0.017248874) to (3.6723456 3.6723456 2.9902576) with tilt (3.9627786e-16 -6.1570421e-16 -3.7516946e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18879966 estimated absolute RMS force accuracy = 2.4423377e-05 estimated relative force accuracy = 1.6961097e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 3.9435122e-13 -4.5237149 -7740.8758 -7740.8758 -3525.6808 -2.7704785e-09 -8.7513061e-09 -8.5984012e-09 -4.5237149 -7740.8758 -7740.8758 -3525.6808 -2.7704785e-09 -8.7513061e-09 -8.5984012e-09 Loop time of 5.9e-07 on 1 procs for 0 steps with 6 atoms 169.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.9e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20791 ave 20791 max 20791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20791 Ave neighs/atom = 3465.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061156958 0.061141687 0.017248874) to (3.6732627 3.6723456 2.9902576) with tilt (3.9627786e-16 -6.1570421e-16 -3.7516946e-16) triclinic box = (0.061156958 0.061156958 0.017248874) to (3.6732627 3.6732627 2.9902576) with tilt (3.9627786e-16 -6.1570421e-16 -3.7516946e-16) triclinic box = (0.061156958 0.061156958 0.017253182) to (3.6732627 3.6732627 2.9910044) with tilt (3.9627786e-16 -6.1570421e-16 -3.7516946e-16) triclinic box = (0.061156958 0.061156958 0.017253182) to (3.6732627 3.6732627 2.9910044) with tilt (3.9637683e-16 -6.1570421e-16 -3.7516946e-16) triclinic box = (0.061156958 0.061156958 0.017253182) to (3.6732627 3.6732627 2.9910044) with tilt (3.9637683e-16 -6.1585798e-16 -3.7516946e-16) triclinic box = (0.061156958 0.061156958 0.017253182) to (3.6732627 3.6732627 2.9910044) with tilt (3.9637683e-16 -6.1585798e-16 -3.7526316e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18879718 estimated absolute RMS force accuracy = 2.4417411e-05 estimated relative force accuracy = 1.6956953e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 5.9863225e-13 -4.5236999 -8396.6493 -8396.6493 -4295.6056 8.6053078e-10 -8.3087827e-09 -6.4151358e-09 -4.5236999 -8396.6493 -8396.6493 -4295.6056 8.6053078e-10 -8.3087827e-09 -6.4151358e-09 Loop time of 6.11e-07 on 1 procs for 0 steps with 6 atoms 163.7% 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 | | 6.11e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20791 ave 20791 max 20791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20791 Ave neighs/atom = 3465.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061172228 0.061156958 0.017253182) to (3.6741799 3.6732627 2.9910044) with tilt (3.9637683e-16 -6.1585798e-16 -3.7526316e-16) triclinic box = (0.061172228 0.061172228 0.017253182) to (3.6741799 3.6741799 2.9910044) with tilt (3.9637683e-16 -6.1585798e-16 -3.7526316e-16) triclinic box = (0.061172228 0.061172228 0.01725749) to (3.6741799 3.6741799 2.9917513) with tilt (3.9637683e-16 -6.1585798e-16 -3.7526316e-16) triclinic box = (0.061172228 0.061172228 0.01725749) to (3.6741799 3.6741799 2.9917513) with tilt (3.964758e-16 -6.1585798e-16 -3.7526316e-16) triclinic box = (0.061172228 0.061172228 0.01725749) to (3.6741799 3.6741799 2.9917513) with tilt (3.964758e-16 -6.1601176e-16 -3.7526316e-16) triclinic box = (0.061172228 0.061172228 0.01725749) to (3.6741799 3.6741799 2.9917513) with tilt (3.964758e-16 -6.1601176e-16 -3.7535686e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1887947 estimated absolute RMS force accuracy = 2.4411448e-05 estimated relative force accuracy = 1.6952813e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 4.4231285e-13 -4.5236705 -9048.5049 -9048.5049 -5061.4695 1.5244226e-09 5.3341968e-09 5.1343004e-09 -4.5236705 -9048.5049 -9048.5049 -5061.4695 1.5244226e-09 5.3341968e-09 5.1343004e-09 Loop time of 5.81e-07 on 1 procs for 0 steps with 6 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20791 ave 20791 max 20791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20791 Ave neighs/atom = 3465.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061187498 0.061172228 0.01725749) to (3.6750971 3.6741799 2.9917513) with tilt (3.964758e-16 -6.1601176e-16 -3.7535686e-16) triclinic box = (0.061187498 0.061187498 0.01725749) to (3.6750971 3.6750971 2.9917513) with tilt (3.964758e-16 -6.1601176e-16 -3.7535686e-16) triclinic box = (0.061187498 0.061187498 0.017261798) to (3.6750971 3.6750971 2.9924981) with tilt (3.964758e-16 -6.1601176e-16 -3.7535686e-16) triclinic box = (0.061187498 0.061187498 0.017261798) to (3.6750971 3.6750971 2.9924981) with tilt (3.9657477e-16 -6.1601176e-16 -3.7535686e-16) triclinic box = (0.061187498 0.061187498 0.017261798) to (3.6750971 3.6750971 2.9924981) with tilt (3.9657477e-16 -6.1616553e-16 -3.7535686e-16) triclinic box = (0.061187498 0.061187498 0.017261798) to (3.6750971 3.6750971 2.9924981) with tilt (3.9657477e-16 -6.1616553e-16 -3.7545056e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18879222 estimated absolute RMS force accuracy = 2.440549e-05 estimated relative force accuracy = 1.6948675e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 2.6645353e-13 -4.5236468 -9699.3504 -9699.3504 -5824.94 3.5023188e-10 4.8705895e-09 2.9447686e-09 -4.5236468 -9699.3504 -9699.3504 -5824.94 3.5023188e-10 4.8705895e-09 2.9447686e-09 Loop time of 6.32e-07 on 1 procs for 0 steps with 6 atoms 316.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20791 ave 20791 max 20791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20791 Ave neighs/atom = 3465.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061202768 0.061187498 0.017261798) to (3.6760142 3.6750971 2.9924981) with tilt (3.9657477e-16 -6.1616553e-16 -3.7545056e-16) triclinic box = (0.061202768 0.061202768 0.017261798) to (3.6760142 3.6760142 2.9924981) with tilt (3.9657477e-16 -6.1616553e-16 -3.7545056e-16) triclinic box = (0.061202768 0.061202768 0.017266105) to (3.6760142 3.6760142 2.9932449) with tilt (3.9657477e-16 -6.1616553e-16 -3.7545056e-16) triclinic box = (0.061202768 0.061202768 0.017266105) to (3.6760142 3.6760142 2.9932449) with tilt (3.9667374e-16 -6.1616553e-16 -3.7545056e-16) triclinic box = (0.061202768 0.061202768 0.017266105) to (3.6760142 3.6760142 2.9932449) with tilt (3.9667374e-16 -6.163193e-16 -3.7545056e-16) triclinic box = (0.061202768 0.061202768 0.017266105) to (3.6760142 3.6760142 2.9932449) with tilt (3.9667374e-16 -6.163193e-16 -3.7554425e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18878974 estimated absolute RMS force accuracy = 2.4399537e-05 estimated relative force accuracy = 1.6944541e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 2.6112446e-13 -4.523622 -10347.139 -10347.139 -6587.3187 1.2180979e-09 -4.2575868e-09 -3.0958246e-09 -4.523622 -10347.139 -10347.139 -6587.3187 1.2180979e-09 -4.2575868e-09 -3.0958246e-09 Loop time of 5.81e-07 on 1 procs for 0 steps with 6 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20791 ave 20791 max 20791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20791 Ave neighs/atom = 3465.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061218038 0.061202768 0.017266105) to (3.6769314 3.6760142 2.9932449) with tilt (3.9667374e-16 -6.163193e-16 -3.7554425e-16) triclinic box = (0.061218038 0.061218038 0.017266105) to (3.6769314 3.6769314 2.9932449) with tilt (3.9667374e-16 -6.163193e-16 -3.7554425e-16) triclinic box = (0.061218038 0.061218038 0.017270413) to (3.6769314 3.6769314 2.9939917) with tilt (3.9667374e-16 -6.163193e-16 -3.7554425e-16) triclinic box = (0.061218038 0.061218038 0.017270413) to (3.6769314 3.6769314 2.9939917) with tilt (3.9677271e-16 -6.163193e-16 -3.7554425e-16) triclinic box = (0.061218038 0.061218038 0.017270413) to (3.6769314 3.6769314 2.9939917) with tilt (3.9677271e-16 -6.1647307e-16 -3.7554425e-16) triclinic box = (0.061218038 0.061218038 0.017270413) to (3.6769314 3.6769314 2.9939917) with tilt (3.9677271e-16 -6.1647307e-16 -3.7563795e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18878727 estimated absolute RMS force accuracy = 2.4393588e-05 estimated relative force accuracy = 1.6940409e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 6.0218497e-13 -4.5235918 -10992.515 -10992.515 -7345.0418 1.5270106e-09 -1.9130755e-09 -1.3695928e-09 -4.5235918 -10992.515 -10992.515 -7345.0418 1.5270106e-09 -1.9130755e-09 -1.3695928e-09 Loop time of 6.22e-07 on 1 procs for 0 steps with 6 atoms 160.8% 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 | | 6.22e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20791 ave 20791 max 20791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20791 Ave neighs/atom = 3465.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061233308 0.061218038 0.017270413) to (3.6778486 3.6769314 2.9939917) with tilt (3.9677271e-16 -6.1647307e-16 -3.7563795e-16) triclinic box = (0.061233308 0.061233308 0.017270413) to (3.6778486 3.6778486 2.9939917) with tilt (3.9677271e-16 -6.1647307e-16 -3.7563795e-16) triclinic box = (0.061233308 0.061233308 0.017274721) to (3.6778486 3.6778486 2.9947385) with tilt (3.9677271e-16 -6.1647307e-16 -3.7563795e-16) triclinic box = (0.061233308 0.061233308 0.017274721) to (3.6778486 3.6778486 2.9947385) with tilt (3.9687168e-16 -6.1647307e-16 -3.7563795e-16) triclinic box = (0.061233308 0.061233308 0.017274721) to (3.6778486 3.6778486 2.9947385) with tilt (3.9687168e-16 -6.1662685e-16 -3.7563795e-16) triclinic box = (0.061233308 0.061233308 0.017274721) to (3.6778486 3.6778486 2.9947385) with tilt (3.9687168e-16 -6.1662685e-16 -3.7573165e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18878479 estimated absolute RMS force accuracy = 2.4387644e-05 estimated relative force accuracy = 1.6936281e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 6.2172489e-13 -4.5235594 -11636.444 -11636.444 -8100.091 -5.1150842e-10 8.9260661e-10 -1.8689668e-10 -4.5235594 -11636.444 -11636.444 -8100.091 -5.1150842e-10 8.9260661e-10 -1.8689668e-10 Loop time of 5.61e-07 on 1 procs for 0 steps with 6 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20791 ave 20791 max 20791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20791 Ave neighs/atom = 3465.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061248578 0.061233308 0.017274721) to (3.6787658 3.6778486 2.9947385) with tilt (3.9687168e-16 -6.1662685e-16 -3.7573165e-16) triclinic box = (0.061248578 0.061248578 0.017274721) to (3.6787658 3.6787658 2.9947385) with tilt (3.9687168e-16 -6.1662685e-16 -3.7573165e-16) triclinic box = (0.061248578 0.061248578 0.017279029) to (3.6787658 3.6787658 2.9954854) with tilt (3.9687168e-16 -6.1662685e-16 -3.7573165e-16) triclinic box = (0.061248578 0.061248578 0.017279029) to (3.6787658 3.6787658 2.9954854) with tilt (3.9697065e-16 -6.1662685e-16 -3.7573165e-16) triclinic box = (0.061248578 0.061248578 0.017279029) to (3.6787658 3.6787658 2.9954854) with tilt (3.9697065e-16 -6.1678062e-16 -3.7573165e-16) triclinic box = (0.061248578 0.061248578 0.017279029) to (3.6787658 3.6787658 2.9954854) with tilt (3.9697065e-16 -6.1678062e-16 -3.7582535e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18878231 estimated absolute RMS force accuracy = 2.4381704e-05 estimated relative force accuracy = 1.6932156e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 6.625811e-13 -4.5235236 -12276.272 -12276.272 -8853.5862 2.4613036e-09 1.1452497e-09 2.4377756e-09 -4.5235236 -12276.272 -12276.272 -8853.5862 2.4613036e-09 1.1452497e-09 2.4377756e-09 Loop time of 6.02e-07 on 1 procs for 0 steps with 6 atoms 166.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.02e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20743 ave 20743 max 20743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20743 Ave neighs/atom = 3457.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061263849 0.061248578 0.017279029) to (3.6796829 3.6787658 2.9954854) with tilt (3.9697065e-16 -6.1678062e-16 -3.7582535e-16) triclinic box = (0.061263849 0.061263849 0.017279029) to (3.6796829 3.6796829 2.9954854) with tilt (3.9697065e-16 -6.1678062e-16 -3.7582535e-16) triclinic box = (0.061263849 0.061263849 0.017283337) to (3.6796829 3.6796829 2.9962322) with tilt (3.9697065e-16 -6.1678062e-16 -3.7582535e-16) triclinic box = (0.061263849 0.061263849 0.017283337) to (3.6796829 3.6796829 2.9962322) with tilt (3.9706962e-16 -6.1678062e-16 -3.7582535e-16) triclinic box = (0.061263849 0.061263849 0.017283337) to (3.6796829 3.6796829 2.9962322) with tilt (3.9706962e-16 -6.1693439e-16 -3.7582535e-16) triclinic box = (0.061263849 0.061263849 0.017283337) to (3.6796829 3.6796829 2.9962322) with tilt (3.9706962e-16 -6.1693439e-16 -3.7591905e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18877984 estimated absolute RMS force accuracy = 2.4375769e-05 estimated relative force accuracy = 1.6928034e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 4.0856207e-13 -4.5234968 -12916.182 -12916.182 -9604.5815 -4.6277022e-10 -2.501631e-09 -1.641828e-10 -4.5234968 -12916.182 -12916.182 -9604.5815 -4.6277022e-10 -2.501631e-09 -1.641828e-10 Loop time of 6.11e-07 on 1 procs for 0 steps with 6 atoms 163.7% 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 | | 6.11e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20743 ave 20743 max 20743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20743 Ave neighs/atom = 3457.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061279119 0.061263849 0.017283337) to (3.6806001 3.6796829 2.9962322) with tilt (3.9706962e-16 -6.1693439e-16 -3.7591905e-16) triclinic box = (0.061279119 0.061279119 0.017283337) to (3.6806001 3.6806001 2.9962322) with tilt (3.9706962e-16 -6.1693439e-16 -3.7591905e-16) triclinic box = (0.061279119 0.061279119 0.017287645) to (3.6806001 3.6806001 2.996979) with tilt (3.9706962e-16 -6.1693439e-16 -3.7591905e-16) triclinic box = (0.061279119 0.061279119 0.017287645) to (3.6806001 3.6806001 2.996979) with tilt (3.971686e-16 -6.1693439e-16 -3.7591905e-16) triclinic box = (0.061279119 0.061279119 0.017287645) to (3.6806001 3.6806001 2.996979) with tilt (3.971686e-16 -6.1708816e-16 -3.7591905e-16) triclinic box = (0.061279119 0.061279119 0.017287645) to (3.6806001 3.6806001 2.996979) with tilt (3.971686e-16 -6.1708816e-16 -3.7601275e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18877736 estimated absolute RMS force accuracy = 2.4369838e-05 estimated relative force accuracy = 1.6923916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 5.0093263e-13 -4.5234546 -13552.844 -13552.844 -10351.793 -5.7859623e-10 -2.6827027e-09 -3.2518114e-09 -4.5234546 -13552.844 -13552.844 -10351.793 -5.7859623e-10 -2.6827027e-09 -3.2518114e-09 Loop time of 5.51e-07 on 1 procs for 0 steps with 6 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20743 ave 20743 max 20743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20743 Ave neighs/atom = 3457.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061294389 0.061279119 0.017287645) to (3.6815173 3.6806001 2.996979) with tilt (3.971686e-16 -6.1708816e-16 -3.7601275e-16) triclinic box = (0.061294389 0.061294389 0.017287645) to (3.6815173 3.6815173 2.996979) with tilt (3.971686e-16 -6.1708816e-16 -3.7601275e-16) triclinic box = (0.061294389 0.061294389 0.017291953) to (3.6815173 3.6815173 2.9977258) with tilt (3.971686e-16 -6.1708816e-16 -3.7601275e-16) triclinic box = (0.061294389 0.061294389 0.017291953) to (3.6815173 3.6815173 2.9977258) with tilt (3.9726757e-16 -6.1708816e-16 -3.7601275e-16) triclinic box = (0.061294389 0.061294389 0.017291953) to (3.6815173 3.6815173 2.9977258) with tilt (3.9726757e-16 -6.1724194e-16 -3.7601275e-16) triclinic box = (0.061294389 0.061294389 0.017291953) to (3.6815173 3.6815173 2.9977258) with tilt (3.9726757e-16 -6.1724194e-16 -3.7610645e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18877489 estimated absolute RMS force accuracy = 2.4363911e-05 estimated relative force accuracy = 1.69198e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 5.3645977e-13 -4.5234133 -14185.854 -14185.854 -11096.433 4.8906876e-10 6.2429473e-09 6.1752981e-09 -4.5234133 -14185.854 -14185.854 -11096.433 4.8906876e-10 6.2429473e-09 6.1752981e-09 Loop time of 5.51e-07 on 1 procs for 0 steps with 6 atoms 363.0% 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 | | 5.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20647 ave 20647 max 20647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20647 Ave neighs/atom = 3441.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061309659 0.061294389 0.017291953) to (3.6824344 3.6815173 2.9977258) with tilt (3.9726757e-16 -6.1724194e-16 -3.7610645e-16) triclinic box = (0.061309659 0.061309659 0.017291953) to (3.6824344 3.6824344 2.9977258) with tilt (3.9726757e-16 -6.1724194e-16 -3.7610645e-16) triclinic box = (0.061309659 0.061309659 0.017296261) to (3.6824344 3.6824344 2.9984726) with tilt (3.9726757e-16 -6.1724194e-16 -3.7610645e-16) triclinic box = (0.061309659 0.061309659 0.017296261) to (3.6824344 3.6824344 2.9984726) with tilt (3.9736654e-16 -6.1724194e-16 -3.7610645e-16) triclinic box = (0.061309659 0.061309659 0.017296261) to (3.6824344 3.6824344 2.9984726) with tilt (3.9736654e-16 -6.1739571e-16 -3.7610645e-16) triclinic box = (0.061309659 0.061309659 0.017296261) to (3.6824344 3.6824344 2.9984726) with tilt (3.9736654e-16 -6.1739571e-16 -3.7620015e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18877241 estimated absolute RMS force accuracy = 2.4357989e-05 estimated relative force accuracy = 1.6915687e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 5.4001248e-13 -4.523375 -14819.112 -14819.112 -11839.82 1.2825817e-09 1.2877897e-09 3.1298311e-09 -4.523375 -14819.112 -14819.112 -11839.82 1.2825817e-09 1.2877897e-09 3.1298311e-09 Loop time of 6.42e-07 on 1 procs for 0 steps with 6 atoms 155.8% 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 | | 6.42e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20647 ave 20647 max 20647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20647 Ave neighs/atom = 3441.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061324929 0.061309659 0.017296261) to (3.6833516 3.6824344 2.9984726) with tilt (3.9736654e-16 -6.1739571e-16 -3.7620015e-16) triclinic box = (0.061324929 0.061324929 0.017296261) to (3.6833516 3.6833516 2.9984726) with tilt (3.9736654e-16 -6.1739571e-16 -3.7620015e-16) triclinic box = (0.061324929 0.061324929 0.017300569) to (3.6833516 3.6833516 2.9992194) with tilt (3.9736654e-16 -6.1739571e-16 -3.7620015e-16) triclinic box = (0.061324929 0.061324929 0.017300569) to (3.6833516 3.6833516 2.9992194) with tilt (3.9746551e-16 -6.1739571e-16 -3.7620015e-16) triclinic box = (0.061324929 0.061324929 0.017300569) to (3.6833516 3.6833516 2.9992194) with tilt (3.9746551e-16 -6.1754948e-16 -3.7620015e-16) triclinic box = (0.061324929 0.061324929 0.017300569) to (3.6833516 3.6833516 2.9992194) with tilt (3.9746551e-16 -6.1754948e-16 -3.7629384e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18876994 estimated absolute RMS force accuracy = 2.4352072e-05 estimated relative force accuracy = 1.6911578e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 3.499423e-13 -4.5233334 -15448.035 -15448.035 -12581.524 5.3836289e-10 -3.4784471e-11 7.8589913e-10 -4.5233334 -15448.035 -15448.035 -12581.524 5.3836289e-10 -3.4784471e-11 7.8589913e-10 Loop time of 5.91e-07 on 1 procs for 0 steps with 6 atoms 338.4% 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 | | 5.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20551 ave 20551 max 20551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20551 Ave neighs/atom = 3425.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.061340199 0.061324929 0.017300569) to (3.6842688 3.6833516 2.9992194) with tilt (3.9746551e-16 -6.1754948e-16 -3.7629384e-16) triclinic box = (0.061340199 0.061340199 0.017300569) to (3.6842688 3.6842688 2.9992194) with tilt (3.9746551e-16 -6.1754948e-16 -3.7629384e-16) triclinic box = (0.061340199 0.061340199 0.017304877) to (3.6842688 3.6842688 2.9999663) with tilt (3.9746551e-16 -6.1754948e-16 -3.7629384e-16) triclinic box = (0.061340199 0.061340199 0.017304877) to (3.6842688 3.6842688 2.9999663) with tilt (3.9756448e-16 -6.1754948e-16 -3.7629384e-16) triclinic box = (0.061340199 0.061340199 0.017304877) to (3.6842688 3.6842688 2.9999663) with tilt (3.9756448e-16 -6.1770325e-16 -3.7629384e-16) triclinic box = (0.061340199 0.061340199 0.017304877) to (3.6842688 3.6842688 2.9999663) with tilt (3.9756448e-16 -6.1770325e-16 -3.7638754e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18876747 estimated absolute RMS force accuracy = 2.4346158e-05 estimated relative force accuracy = 1.6907471e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 6.3771211e-13 -4.5232851 -16075.425 -16075.425 -13316.368 -1.9805796e-10 -3.9463865e-09 -4.1846275e-09 -4.5232851 -16075.425 -16075.425 -13316.368 -1.9805796e-10 -3.9463865e-09 -4.1846275e-09 Loop time of 6.01e-07 on 1 procs for 0 steps with 6 atoms 166.4% 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 | | 6.01e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20551 ave 20551 max 20551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20551 Ave neighs/atom = 3425.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.06135547 0.061340199 0.017304877) to (3.6851859 3.6842688 2.9999663) with tilt (3.9756448e-16 -6.1770325e-16 -3.7638754e-16) triclinic box = (0.06135547 0.06135547 0.017304877) to (3.6851859 3.6851859 2.9999663) with tilt (3.9756448e-16 -6.1770325e-16 -3.7638754e-16) triclinic box = (0.06135547 0.06135547 0.017309185) to (3.6851859 3.6851859 3.0007131) with tilt (3.9756448e-16 -6.1770325e-16 -3.7638754e-16) triclinic box = (0.06135547 0.06135547 0.017309185) to (3.6851859 3.6851859 3.0007131) with tilt (3.9766345e-16 -6.1770325e-16 -3.7638754e-16) triclinic box = (0.06135547 0.06135547 0.017309185) to (3.6851859 3.6851859 3.0007131) with tilt (3.9766345e-16 -6.1785702e-16 -3.7638754e-16) triclinic box = (0.06135547 0.06135547 0.017309185) to (3.6851859 3.6851859 3.0007131) with tilt (3.9766345e-16 -6.1785702e-16 -3.7648124e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18876499 estimated absolute RMS force accuracy = 2.434025e-05 estimated relative force accuracy = 1.6903368e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 3.8724579e-13 -4.5232372 -16701.124 -16701.124 -14052.597 2.3936846e-10 1.0588288e-08 8.6627259e-09 -4.5232372 -16701.124 -16701.124 -14052.597 2.3936846e-10 1.0588288e-08 8.6627259e-09 Loop time of 5.52e-07 on 1 procs for 0 steps with 6 atoms 181.2% 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 | | 5.52e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20551 ave 20551 max 20551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20551 Ave neighs/atom = 3425.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.06137074 0.06135547 0.017309185) to (3.6861031 3.6851859 3.0007131) with tilt (3.9766345e-16 -6.1785702e-16 -3.7648124e-16) triclinic box = (0.06137074 0.06137074 0.017309185) to (3.6861031 3.6861031 3.0007131) with tilt (3.9766345e-16 -6.1785702e-16 -3.7648124e-16) triclinic box = (0.06137074 0.06137074 0.017313492) to (3.6861031 3.6861031 3.0014599) with tilt (3.9766345e-16 -6.1785702e-16 -3.7648124e-16) triclinic box = (0.06137074 0.06137074 0.017313492) to (3.6861031 3.6861031 3.0014599) with tilt (3.9776242e-16 -6.1785702e-16 -3.7648124e-16) triclinic box = (0.06137074 0.06137074 0.017313492) to (3.6861031 3.6861031 3.0014599) with tilt (3.9776242e-16 -6.180108e-16 -3.7648124e-16) triclinic box = (0.06137074 0.06137074 0.017313492) to (3.6861031 3.6861031 3.0014599) with tilt (3.9776242e-16 -6.180108e-16 -3.7657494e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18876252 estimated absolute RMS force accuracy = 2.4334346e-05 estimated relative force accuracy = 1.6899268e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 3.9435122e-13 -4.5231903 -17323.872 -17323.872 -14785.087 8.8993771e-10 1.559976e-09 5.5154164e-10 -4.5231903 -17323.872 -17323.872 -14785.087 8.8993771e-10 1.559976e-09 5.5154164e-10 Loop time of 5.81e-07 on 1 procs for 0 steps with 6 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20455 ave 20455 max 20455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20455 Ave neighs/atom = 3409.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.06138601 0.06137074 0.017313492) to (3.6870203 3.6861031 3.0014599) with tilt (3.9776242e-16 -6.180108e-16 -3.7657494e-16) triclinic box = (0.06138601 0.06138601 0.017313492) to (3.6870203 3.6870203 3.0014599) with tilt (3.9776242e-16 -6.180108e-16 -3.7657494e-16) triclinic box = (0.06138601 0.06138601 0.0173178) to (3.6870203 3.6870203 3.0022067) with tilt (3.9776242e-16 -6.180108e-16 -3.7657494e-16) triclinic box = (0.06138601 0.06138601 0.0173178) to (3.6870203 3.6870203 3.0022067) with tilt (3.9786139e-16 -6.180108e-16 -3.7657494e-16) triclinic box = (0.06138601 0.06138601 0.0173178) to (3.6870203 3.6870203 3.0022067) with tilt (3.9786139e-16 -6.1816457e-16 -3.7657494e-16) triclinic box = (0.06138601 0.06138601 0.0173178) to (3.6870203 3.6870203 3.0022067) with tilt (3.9786139e-16 -6.1816457e-16 -3.7666864e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18876005 estimated absolute RMS force accuracy = 2.4328446e-05 estimated relative force accuracy = 1.6895171e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 331 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 4.4231285e-13 -4.5231362 -17945.099 -17945.099 -15514.267 -2.328425e-10 1.578428e-09 1.3429681e-09 -4.5231362 -17945.099 -17945.099 -15514.267 -2.328425e-10 1.578428e-09 1.3429681e-09 Loop time of 5.9e-07 on 1 procs for 0 steps with 6 atoms 169.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.9e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20455 ave 20455 max 20455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20455 Ave neighs/atom = 3409.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 11.988584820093757699 found at scale 0.99875000000000002665 at step number -5 Changing box ... triclinic box = (0.061004256 0.06138601 0.0173178) to (3.664091 3.6870203 3.0022067) with tilt (3.9786139e-16 -6.1816457e-16 -3.7666864e-16) triclinic box = (0.061004256 0.061004256 0.0173178) to (3.664091 3.664091 3.0022067) with tilt (3.9786139e-16 -6.1816457e-16 -3.7666864e-16) triclinic box = (0.061004256 0.061004256 0.017210103) to (3.664091 3.664091 2.9835363) with tilt (3.9786139e-16 -6.1816457e-16 -3.7666864e-16) triclinic box = (0.061004256 0.061004256 0.017210103) to (3.664091 3.664091 2.9835363) with tilt (3.9538713e-16 -6.1816457e-16 -3.7666864e-16) triclinic box = (0.061004256 0.061004256 0.017210103) to (3.664091 3.664091 2.9835363) with tilt (3.9538713e-16 -6.1432026e-16 -3.7666864e-16) triclinic box = (0.061004256 0.061004256 0.017210103) to (3.664091 3.664091 2.9835363) with tilt (3.9538713e-16 -6.1432026e-16 -3.7432617e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18882201 estimated absolute RMS force accuracy = 2.4477282e-05 estimated relative force accuracy = 1.6998532e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 331 Per MPI rank memory allocation (min/avg/max) = 19.5 | 19.5 | 19.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 0 -4.5238041 -1740.8487 -1740.8487 3517.6632 3.1525037e-10 3.0763385e-09 2.3236448e-09 -4.5238041 -1740.8487 -1740.8487 3517.6632 3.1525037e-10 3.0763385e-09 2.3236448e-09 344 0 -4.5238202 -576.97272 -576.97272 940.40124 -1.4220535e-09 -1.2890125e-11 2.8669109e-10 -4.5238202 -576.97272 -576.97272 940.40124 -1.4220535e-09 -1.2890125e-11 2.8669109e-10 Loop time of 0.0242761 on 1 procs for 13 steps with 6 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4.52380408915279 -4.52382020442813 -4.52382020442813 Force two-norm initial, final = 0.10320014 0.029913505 Force max component initial, final = 0.084549733 0.022579296 Final line search alpha, max atom move = 6.9200564e-05 1.5625e-06 Iterations, force evaluations = 13 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017033 | 0.017033 | 0.017033 | 0.0 | 70.16 Bond | 5.929e-06 | 5.929e-06 | 5.929e-06 | 0.0 | 0.02 Kspace | 2.612e-05 | 2.612e-05 | 2.612e-05 | 0.0 | 0.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031859 | 0.0031859 | 0.0031859 | 0.0 | 13.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.989e-06 | 3.989e-06 | 3.989e-06 | 0.0 | 0.02 Other | | 0.004021 | | | 16.57 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20903 ave 20903 max 20903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20903 Ave neighs/atom = 3483.8333 Ave special neighs/atom = 1 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) = 0.18882225 estimated absolute RMS force accuracy = 2.4477874e-05 estimated relative force accuracy = 1.6998943e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 344 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 344 4.0856207e-13 -4.5238202 -576.97263 -576.97263 940.40129 1.7531986e-10 3.2358945e-09 3.8249037e-09 -4.5238202 -576.97263 -576.97263 940.40129 1.7531986e-10 3.2358945e-09 3.8249037e-09 345 3.4692249e-12 -4.5238202 -576.97263 -576.97263 940.40129 6.2330342e-10 3.0366646e-09 3.6535051e-09 -4.5238202 -576.97263 -576.97263 940.40129 6.2330342e-10 3.0366646e-09 3.6535051e-09 Loop time of 0.00229196 on 1 procs for 1 steps with 6 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -4.52382020173231 -4.52382020173231 -4.52382020173231 Force two-norm initial, final = 6.0866627e-13 5.2252511e-12 Force max component initial, final = 4.0856207e-13 3.4692249e-12 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018841 | 0.0018841 | 0.0018841 | 0.0 | 82.21 Bond | 7.42e-07 | 7.42e-07 | 7.42e-07 | 0.0 | 0.03 Kspace | 3.176e-06 | 3.176e-06 | 3.176e-06 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036403 | 0.00036403 | 0.00036403 | 0.0 | 15.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.99e-05 | | | 1.74 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20903 ave 20903 max 20903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20903 Ave neighs/atom = 3483.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (3.60117583541913, 0.0, 0.0) Angstrom Relaxed b = (1.23130920439541e-15, 3.60117583541913, 0.0) Angstrom Relaxed c = (-1.90395210823057e-15, -5.0369902241155e-16, 2.96925541435331) Angstrom Energy per atom = -4.52382020173231 eV/atom ====================================== 3.60117583541913 3.60117583541913 2.96925541435331 1.23130920439541e-15 -1.90395210823057e-15 -5.0369902241155e-16 -4.52382020173231 System init for write_data ... Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18882225 estimated absolute RMS force accuracy = 2.4477874e-05 estimated relative force accuracy = 1.6998943e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Total wall time: 0:00:00 sym.txt Found 1 input files LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0